Gaussian 09 GINC-KIMIK2023 CBGUSER 000005248 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.21239999999983 0 1 AuxInfo=1/0/N:19,17,15,13,11,9,7,6,8,10,12,14,16,18,3,4,5,2,1/E:(16,17)/CRV:16.1,17.1/rA:49SOOO1O1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s2s16;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23088.inp" -scrdir="/scratch/" chk=000005248.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000005248 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 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 3 6 6 6 6 7 7 7 8 8 8 9 9 9 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 19 19 19 2 3 4 5 18 49 7 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 14 32 33 15 34 35 16 36 37 17 38 39 18 40 41 19 42 43 44 45 46 47 48 1.6343 1.6313 1.4511 1.4511 1.4221 0.9859 1.5326 1.5308 1.097 1.097 1.5329 1.0975 1.0973 1.5305 1.0965 1.0965 1.5305 1.0968 1.0969 1.5327 1.0971 1.0971 1.5326 1.097 1.0967 1.5317 1.0969 1.0969 1.5324 1.0975 1.0975 1.5297 1.0968 1.0971 1.5293 1.0971 1.0971 1.5226 1.0975 1.0976 1.521 1.096 1.096 1.0954 1.0953 1.0946 1.0948 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 2 2 2 3 3 4 1 1 7 7 7 8 8 20 6 6 6 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 10 10 10 14 14 32 11 11 11 15 15 34 12 12 12 16 16 36 13 13 13 17 17 38 14 14 14 18 18 40 15 15 15 19 19 42 2 2 2 16 16 44 17 17 17 46 46 47 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 18 49 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 16 36 37 36 37 37 17 38 39 38 39 39 18 40 41 40 41 41 19 42 43 42 43 43 16 44 45 44 45 45 46 47 48 47 48 48 103.5739 107.5056 108.947 107.526 107.9138 120.1476 119.745 115.3206 113.4718 108.799 108.9223 109.4022 109.2682 106.7579 115.7493 108.4134 108.7396 108.5569 108.6436 106.3397 111.2698 109.5694 109.5829 109.6053 109.5402 107.183 113.3755 109.1777 108.7792 109.3692 109.1561 106.7699 113.4098 109.1035 109.3969 108.9763 108.9719 106.7679 113.2987 109.0807 109.4477 108.7816 109.2344 106.7891 113.3585 108.9334 109.2573 109.3275 108.966 106.789 115.6941 108.7601 108.4855 108.3623 108.8087 106.3361 113.2742 109.3506 108.9429 109.2931 108.9797 106.7945 113.5181 108.845 108.8901 109.2216 109.4233 106.7179 113.8147 109.706 109.6008 108.7633 109.1828 105.4316 111.4233 109.7544 109.7789 109.2558 109.2755 107.2572 108.6925 109.2645 109.3453 110.4622 110.2274 108.83 111.003 111.0012 110.2462 108.3215 108.0879 108.0752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 3 4 5 2 4 5 1 1 1 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 13 13 13 38 38 38 39 39 39 14 14 14 40 40 40 41 41 41 15 15 15 42 42 42 43 43 43 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 2 2 3 3 3 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 18 18 18 49 49 49 16 44 45 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 16 36 37 16 36 37 16 36 37 17 38 39 17 38 39 17 38 39 18 40 41 18 40 41 18 40 41 19 42 43 19 42 43 19 42 43 2 44 45 2 44 45 2 44 45 46 47 48 46 47 48 46 47 48 -173.6317 -59.9918 71.6954 -179.9142 66.4605 -64.5043 179.9983 -59.3915 59.6255 178.8798 56.6734 -58.5439 -59.0886 178.705 63.4877 56.9305 -65.2759 179.5068 179.0147 -59.6181 57.7203 57.3192 178.6864 -63.9752 -59.2287 62.1384 179.4769 -177.5827 60.2179 -55.9446 -55.4526 -177.652 66.1855 59.7902 -62.4092 -178.5717 179.4679 -58.8675 57.5962 58.1218 179.7864 -63.75 -59.2127 62.4519 178.9155 176.7926 55.4679 -61.0368 -61.1145 177.5608 61.056 55.3656 -65.9591 177.5362 176.9466 -61.0965 55.2187 55.2109 177.1678 -66.5169 -60.9449 61.012 177.3272 -176.143 -53.9599 61.3024 -54.6502 67.5328 -177.2048 61.5677 -176.2492 -60.9869 177.14 -60.7016 55.6773 55.4031 177.5615 -66.0596 -60.9694 61.189 177.5679 -177.817 -55.9523 60.0268 59.7885 -178.3468 -62.3676 -55.4339 66.4308 -177.59 -176.4837 -54.3735 60.9399 61.3259 -176.564 -61.2506 -55.0417 67.0685 -177.6181 -179.7022 -58.5494 59.1036 58.643 179.7958 -62.5512 -57.8424 63.3105 -179.0365 -178.9791 61.153 -59.1537 58.3918 -61.4761 178.2172 -56.1735 -176.0413 63.6519 -60.2607 60.2742 179.9982 178.2959 -61.1692 58.5548 61.2266 -178.2385 -58.5145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 294 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 49 49 49 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= 15931 NPrTT= 77516 LenC2= 10360 LenP2D= 31672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.06D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 60 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00178 0.00233 0.00239 0.00258 0.00275 0.00313 0.00339 0.00341 0.00349 0.00352 0.00394 0.00399 0.00476 0.00497 0.00616 0.03422 0.03428 0.03434 0.03447 0.03459 0.03464 0.03487 0.03497 0.03546 0.03643 0.03810 0.03980 0.04680 0.04744 0.04783 0.04793 0.04798 0.04804 0.04814 0.04822 0.04843 0.04846 0.04897 0.04914 0.05445 0.05542 0.05611 0.05819 0.08114 0.08322 0.08353 0.08391 0.08434 0.08441 0.08448 0.08450 0.08453 0.08463 0.08511 0.08534 0.09770 0.10657 0.10714 0.11694 0.12105 0.12213 0.12229 0.12264 0.12274 0.12285 0.12297 0.12307 0.12328 0.12350 0.12820 0.13211 0.13760 0.14507 0.15496 0.15712 0.16007 0.16057 0.16149 0.17346 0.18909 0.21166 0.21304 0.21744 0.21855 0.21887 0.21908 0.21939 0.22022 0.22144 0.22394 0.23056 0.23473 0.25235 0.29051 0.29122 0.29138 0.29189 0.29264 0.29318 0.29358 0.29425 0.29571 0.30147 0.30413 0.31018 0.33083 0.33594 0.33878 0.33942 0.33958 0.33975 0.33984 0.33990 0.33995 0.34003 0.34010 0.34011 0.34020 0.34021 0.34027 0.34034 0.34041 0.34064 0.34088 0.34112 0.34117 0.34144 0.34162 0.34238 0.34286 0.34305 0.34335 0.34412 0.34945 0.35554 0.36445 0.42520 0.50998 0.57655 0.94595 RFO step: Lambda=-1.10179336D-08. 1 2 0.00085715 0.00000030 0.00000015 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 3.47043 3.48402 3.02485 3.02719 2.81980 1.89397 2.91994 2.92006 2.09816 2.09819 2.92009 2.09812 2.09828 2.92012 2.09788 2.09811 2.91997 2.09827 2.09832 2.92025 2.09785 2.09788 2.92036 2.09820 2.09834 2.92047 2.09687 2.09730 2.92010 2.09844 2.09835 2.92821 2.09643 2.09655 2.92115 2.09843 2.09831 2.90052 2.08975 2.09034 2.91777 2.09649 2.09637 2.08926 2.09077 2.09110 2.09105 2.08944 1.75416 1.93347 1.84326 1.81627 1.90948 2.16501 1.99074 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0.00002 0.00003 0.00005 0.00002 0.00002 0.00004 0.00002 -0.00022 -0.00020 -0.00019 -0.00019 -0.00017 -0.00016 -0.00019 -0.00017 -0.00017 -0.00001 -0.00002 -0.00002 -0.00003 -0.00004 -0.00003 0.00001 0.00000 0.00001 0.00025 0.00024 0.00022 0.00022 0.00022 0.00019 0.00021 0.00021 0.00018 -0.00016 -0.00015 -0.00016 -0.00014 -0.00013 -0.00014 -0.00016 -0.00014 -0.00016 -0.00017 -0.00015 -0.00015 -0.00017 -0.00015 -0.00015 -0.00014 -0.00012 -0.00012 -0.00019 -0.00018 -0.00021 -0.00021 -0.00020 -0.00022 -0.00018 -0.00016 -0.00019 0.00024 0.00024 0.00025 0.00021 0.00020 0.00021 0.00022 0.00021 0.00022 3.47045 3.48417 3.02480 3.02713 2.81978 1.89397 2.91994 2.92006 2.09816 2.09820 2.92011 2.09811 2.09828 2.92012 2.09788 2.09811 2.91999 2.09826 2.09831 2.92025 2.09785 2.09788 2.92036 2.09819 2.09833 2.92048 2.09687 2.09730 2.92010 2.09843 2.09835 2.92820 2.09643 2.09653 2.92115 2.09843 2.09831 2.90054 2.08974 2.09034 2.91776 2.09649 2.09637 2.08925 2.09077 2.09110 2.09105 2.08943 1.75413 1.93354 1.84321 1.81622 1.90954 2.16501 1.99079 1.86742 1.97881 1.90650 1.90644 1.90697 1.90721 1.85374 1.97786 1.90728 1.90716 1.90711 1.90660 1.85373 1.97631 1.90739 1.90660 1.90762 1.90768 1.85427 1.97932 1.90687 1.90688 1.90653 1.90656 1.85346 1.97588 1.90666 1.90647 1.90775 1.90843 1.85474 1.97845 1.90718 1.90697 1.90695 1.90665 1.85348 1.97089 1.90859 1.90726 1.90830 1.90888 1.85642 1.97957 1.90671 1.90689 1.90655 1.90650 1.85338 1.95952 1.90745 1.90702 1.91307 1.91446 1.85962 1.97847 1.90817 1.90831 1.90560 1.90576 1.85335 1.93625 1.92129 1.91743 1.90594 1.90745 1.87436 1.97293 1.90481 1.90504 1.91155 1.91188 1.85382 1.82142 1.91478 1.90968 1.94906 1.94771 1.91867 1.93726 1.93678 1.94706 1.87751 1.88114 1.88128 -1.31722 0.59484 2.98071 -1.43634 2.84429 0.49786 -3.06801 -0.97748 1.12876 -3.13695 1.01503 -1.00649 -1.00585 -3.13705 1.12461 1.01486 -1.11634 -3.13787 -3.13833 -1.00744 1.01447 1.01401 -3.13829 -1.11637 -1.00738 1.12350 -3.13777 -3.14127 1.01075 -1.01007 -1.00997 -3.14113 1.12123 1.01115 -1.12002 -3.14084 -3.13171 -1.00149 1.02052 1.02072 -3.13224 -1.11024 -1.00192 1.12830 -3.13288 -3.14015 1.01171 -1.00936 -1.00880 -3.14012 1.12200 1.01165 -1.11968 -3.14074 -3.13280 -1.00387 1.02166 1.02077 -3.13348 -1.10795 -1.00293 1.12600 -3.13166 3.13984 -1.01211 1.00853 -1.01189 1.11935 3.13999 1.00886 3.14011 -1.12245 -3.12153 -0.99497 1.03363 1.03256 -3.12406 -1.09546 -0.99372 1.13284 -3.12174 3.13970 -1.01316 1.00906 1.00837 3.13870 -1.12227 -1.01196 1.11837 3.14058 -3.12013 -1.00850 1.05210 1.03970 -3.13186 -1.07126 -0.99635 1.11528 -3.10731 3.13793 -1.01350 1.00559 1.00617 3.13792 -1.12618 -1.01320 1.11856 3.13765 -3.11129 1.10461 -1.05075 1.05124 -1.01604 3.11179 -0.99445 -3.06173 1.06609 -1.04955 1.03727 3.13538 3.10565 -1.09071 1.00740 1.07896 -3.11741 -1.01930 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000005 0.003737 0.000857 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.237319e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 3 6 6 6 6 7 7 7 8 8 8 9 9 9 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 19 19 19 2 3 4 5 18 49 7 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 14 32 33 15 34 35 16 36 37 17 38 39 18 40 41 19 42 43 44 45 46 47 48 1.8365 1.8437 1.6007 1.6019 1.4922 1.0022 1.5452 1.5452 1.1103 1.1103 1.5452 1.1103 1.1104 1.5453 1.1102 1.1103 1.5452 1.1104 1.1104 1.5453 1.1101 1.1102 1.5454 1.1103 1.1104 1.5454 1.1096 1.1098 1.5453 1.1104 1.1104 1.5495 1.1094 1.1094 1.5458 1.1104 1.1104 1.5349 1.1058 1.1062 1.544 1.1094 1.1094 1.1056 1.1064 1.1066 1.1065 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 2 2 2 3 3 4 1 1 7 7 7 8 8 20 6 6 6 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 10 10 10 14 14 32 11 11 11 15 15 34 12 12 12 16 16 36 13 13 13 17 17 38 14 14 14 18 18 40 15 15 15 19 19 42 2 2 2 16 16 44 17 17 17 46 46 47 1 1 1 1 1 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 18 49 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 16 36 37 36 37 37 17 38 39 38 39 39 18 40 41 40 41 41 19 42 43 42 43 43 16 44 45 44 45 45 46 47 48 47 48 48 100.5059 110.7794 105.6108 104.0645 109.4049 124.0461 114.061 106.9953 113.3782 109.2346 109.2299 109.2612 109.2751 106.2119 113.3211 109.279 109.2725 109.2696 109.241 106.2112 113.233 109.2856 109.2402 109.2982 109.3022 106.2429 113.4091 109.2561 109.255 109.2364 109.2366 106.1945 113.2097 109.2439 109.2331 109.305 109.3446 106.2691 113.3549 109.2736 109.2629 109.2592 109.2443 106.1964 112.9222 109.3539 109.277 109.3375 109.3719 106.3664 113.423 109.2448 109.2576 109.2363 109.2341 106.1909 112.274 109.2892 109.2635 109.61 109.6896 106.5482 113.3556 109.3309 109.3384 109.1838 109.1919 106.1901 110.9367 110.0819 109.8605 109.2027 109.2903 107.3935 113.0416 109.1358 109.1511 109.5231 109.5426 106.2168 104.3624 109.7086 109.4158 111.6723 111.5964 109.9306 110.9977 110.9691 111.5577 107.5731 107.7811 107.7894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 3 4 5 2 4 5 1 1 1 8 8 8 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 13 13 13 38 38 38 39 39 39 14 14 14 40 40 40 41 41 41 15 15 15 42 42 42 43 43 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 2 2 3 3 3 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 18 18 18 49 49 49 16 44 45 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 16 36 37 16 36 37 16 36 37 17 38 39 17 38 39 17 38 39 18 40 41 18 40 41 18 40 41 19 42 43 19 42 43 19 42 43 2 44 45 2 44 45 2 44 45 46 47 48 46 47 48 46 47 -75.4854 34.0702 170.7698 -82.2793 162.9852 28.5445 -175.7317 -55.9526 64.7237 -179.7434 58.1485 -57.6768 -57.6395 -179.7476 64.4271 58.1381 -63.9699 -179.7952 -179.8198 -57.7304 58.1185 58.0911 -179.8195 -63.9706 -57.7265 64.3629 -179.7882 -179.971 57.9201 -57.8627 -57.8577 -179.9666 64.2506 57.9448 -64.1641 -179.9469 -179.4435 -57.3915 58.4615 58.4741 -179.4739 -63.6209 -57.4164 64.6355 -179.5114 -179.9141 57.9721 -57.8272 -57.7942 -179.9081 64.2927 57.9673 -64.1465 -179.9457 -179.4979 -57.5202 58.5354 58.4843 -179.538 -63.4824 -57.4652 64.5125 -179.4319 179.9119 -57.9781 57.7954 -57.9662 64.1438 179.9173 57.8146 179.9246 -64.3019 -178.8498 -57.0062 59.2236 59.1633 -178.9931 -62.7634 -56.9365 64.9071 -178.8631 179.8773 -58.0636 57.8023 57.7626 179.8217 -64.3124 -57.9932 64.0659 179.9318 -178.761 -57.7747 60.29 59.5785 -179.4352 -61.3705 -57.0773 63.909 -178.0264 179.7998 -58.0607 57.6244 57.6588 179.7982 -64.5167 -58.0435 64.0959 179.781 -178.2527 63.3 -60.1915 60.2438 -58.2035 178.305 -56.9678 -175.4151 61.0935 -60.1489 59.4174 179.6297 177.9288 -62.505 57.7074 61.8071 -178.6266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.21239999999983 AuxInfo=1/0/N:19,17,15,13,11,9,7,6,8,10,12,14,16,18,3,4,5,2,1/E:(16,17)/CRV:16.1,17.1/rA:49SOOO1O1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s2s16;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634334 0.000000 1.631257 2.565827 0.000000 1.451131 2.490702 2.488467 0.000000 1.451090 2.513320 2.494561 2.515265 0.000000 10.278199 8.806961 11.340422 10.519431 10.610578 0.000000 11.594737 10.070420 12.561374 11.878085 11.960089 1.532648 0.000000 9.043110 7.509825 10.001502 9.365692 9.444895 1.530799 2.561506 0.000000 12.874051 11.395133 13.919264 13.100521 13.186088 2.596196 1.532929 3.954909 0.000000 7.751756 6.293899 8.839793 8.016980 8.116273 2.526935 3.910320 1.530454 5.123130 0.000000 14.152076 12.628995 15.115408 14.422443 14.490489 3.953274 2.560084 5.119873 1.530508 6.442193 0.000000 6.489775 4.949615 7.451097 6.867972 6.948377 3.909957 5.120985 2.560372 6.471316 1.532726 7.679876 0.000000 15.427486 13.941572 16.458001 15.657396 15.716886 5.152784 3.930779 6.466354 2.558690 7.678991 1.532611 9.007210 0.000000 5.196349 3.779154 6.339277 5.487843 5.631630 5.087042 6.441790 3.930174 7.683067 2.560688 8.989938 1.531734 10.239535 0.000000 16.734109 15.214236 17.700061 17.005480 17.038337 6.505016 5.151856 7.708793 3.950918 9.013847 2.594962 10.267338 1.532437 11.568280 0.000000 3.948439 2.393411 4.915145 4.442747 4.527273 6.425826 7.677540 5.117289 9.008629 3.928491 10.236596 2.556921 11.552948 1.529698 12.823226 0.000000 17.983088 16.496336 19.009573 18.213999 18.250052 7.711388 6.466450 9.014193 5.118407 10.236703 3.952795 11.560300 2.560778 12.797059 1.529329 14.107923 0.000000 2.645674 1.422083 3.917122 3.072281 3.200895 7.642098 8.984404 6.448378 10.238163 5.115441 11.537369 3.923484 12.793356 2.557163 14.116614 1.522576 15.349335 0.000000 19.247650 17.730320 20.215481 19.516753 19.529981 9.007668 7.671711 10.227601 6.432819 11.522799 5.114958 12.785147 3.902370 14.079760 2.520194 15.340287 1.520961 16.628357 0.000000 10.340391 8.927344 11.463103 10.429997 10.737386 1.097018 2.153155 2.159288 2.832837 2.741455 4.262175 4.182466 5.312562 5.173427 6.733626 6.585460 7.840014 7.702340 9.195435 0.000000 10.335097 8.921827 11.474079 10.630172 10.519716 1.096990 2.154725 2.157550 2.818558 2.754602 4.229387 4.185111 5.251717 5.208644 6.645438 6.590696 7.754081 7.709220 9.091500 1.760908 0.000000 11.673492 10.120593 12.571092 12.085878 11.978644 2.148514 1.097487 2.764875 2.150619 4.188541 2.756028 5.228288 4.174718 6.626129 5.214251 7.752215 6.599770 9.110732 7.694218 3.051311 2.500539 0.000000 11.695069 10.143630 12.580481 11.926051 12.185214 2.152631 1.097346 2.784445 2.151637 4.192946 2.791009 5.244475 4.231236 6.613651 5.309267 7.765938 6.680820 9.120843 7.799287 2.491320 3.055342 1.756779 0.000000 9.150765 7.587271 10.024440 9.634792 9.470218 2.161047 2.804870 1.096510 4.237964 2.161203 5.228883 2.792404 6.619387 4.236282 7.754538 5.242395 9.110272 6.630809 10.246302 3.065047 2.499541 2.558335 3.132633 0.000000 9.171557 7.606891 10.023500 9.429572 9.727841 2.161221 2.790392 1.096512 4.239314 2.160372 5.241602 2.799849 6.657299 4.209479 7.816636 5.248696 9.172377 6.638701 10.325138 2.513939 3.064009 3.082666 2.563598 1.764956 0.000000 12.967468 11.530727 14.061758 13.072713 13.333051 2.847262 2.158088 4.268702 1.096763 5.270517 2.158420 6.677387 2.810177 7.781981 4.263188 9.164028 5.257320 10.326252 6.641052 2.643433 3.167905 3.055822 2.488388 4.790090 4.455489 0.000000 12.909694 11.475040 14.019662 13.178342 13.103538 2.809036 2.153080 4.230276 1.096929 5.229271 2.155811 6.632899 2.762323 7.753988 4.190247 9.118066 5.192873 10.278265 6.561546 3.136533 2.586194 2.507018 3.053223 4.417154 4.757224 1.760790 0.000000 7.859028 6.484555 9.017285 7.924088 8.309767 2.749127 4.178094 2.155234 5.233783 1.097125 6.619065 2.155589 7.771532 2.760970 9.162362 4.208387 10.317460 5.232810 11.651947 2.506376 3.084050 4.702752 4.356062 3.062589 2.498478 5.149627 5.404779 0.000000 7.840097 6.468660 9.026257 8.170069 8.011170 2.743515 4.186269 2.159001 5.227220 1.097131 6.606203 2.155537 7.733856 2.805413 9.106034 4.208412 10.257030 5.227292 11.578385 3.048671 2.514579 4.379293 4.713957 2.512438 3.064612 5.433495 5.100622 1.761221 0.000000 14.167523 12.620336 15.073531 14.545312 14.457224 4.199364 2.763596 5.185802 2.154893 6.573836 1.096997 7.707457 2.152883 9.077730 2.798146 10.245587 4.237806 11.588483 5.218877 4.751163 4.387104 2.504858 3.088842 5.061621 5.364436 3.060099 2.516251 6.922968 6.690795 0.000000 14.268769 12.722203 15.166780 14.495227 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2.810392 1.110150 4.254194 2.180399 5.284290 2.813359 6.692923 4.249696 7.830167 5.274753 9.211201 6.648340 10.388192 3.095666 2.537173 2.584457 3.130030 0.000000 9.344744 7.603116 9.626945 9.712822 10.288573 2.179709 2.812762 1.110274 4.252817 2.180543 5.284884 2.805184 6.690955 4.249576 7.829136 5.260448 9.209138 6.648948 10.386012 2.533670 3.095504 3.140381 2.582859 1.776138 0.000000 13.131130 11.551241 13.252821 13.179633 14.292165 2.810426 2.179994 4.251492 1.110356 5.279524 2.179682 6.684504 2.809857 7.815949 4.252257 9.187943 5.281792 10.336855 6.685072 2.578970 3.136229 3.095653 2.535019 4.786939 4.442094 0.000000 13.123255 11.566779 13.465409 13.033886 14.270930 2.809972 2.180002 4.253840 1.110386 5.279662 2.179706 6.689962 2.811224 7.816572 4.254076 9.197992 5.282953 10.337195 6.687892 3.129307 2.582630 2.535989 3.095485 4.449482 4.787837 1.775829 0.000000 8.015415 6.509699 8.110667 8.119349 9.244351 2.804392 4.249290 2.179682 5.274359 1.110133 6.684942 2.180534 7.817131 2.808231 9.200887 4.242093 10.379785 5.239148 11.740392 2.576319 3.122832 4.785060 4.446344 3.095490 2.538813 5.155279 5.449567 0.000000 7.992226 6.524052 8.446140 7.874214 9.198017 2.812615 4.252804 2.179555 5.283757 1.110151 6.690960 2.181061 7.827195 2.800844 9.208848 4.249586 10.390031 5.230274 11.749721 3.140541 2.582395 4.442934 4.787635 2.531634 3.095555 5.464866 5.165024 1.776332 0.000000 14.452472 12.758596 14.894379 14.553445 15.416942 4.254254 2.812755 5.286293 2.180136 6.691571 1.110318 7.829574 2.180131 9.204073 2.812933 10.381582 4.254715 11.709963 5.279515 4.786584 4.445736 2.584507 3.136707 5.168956 5.467869 3.095499 2.535027 7.038694 6.814161 0.000000 14.458301 12.743086 14.701251 14.682976 15.435121 4.253652 2.811483 5.283032 2.180053 6.690339 1.110393 7.823516 2.179994 9.202330 2.811544 10.371272 4.254977 11.708402 5.277366 4.445753 4.788036 3.133995 2.583342 5.460589 5.166188 2.535885 3.095495 6.812477 7.043255 1.775828 0.000000 6.800151 5.081325 7.522754 7.069359 7.679921 4.252526 5.280406 2.806569 6.690612 2.180783 7.826264 1.109616 9.208692 2.180675 10.391452 2.804327 11.755506 4.215659 12.957485 4.784715 4.451709 5.167138 5.452202 2.582705 3.121381 7.038866 6.820401 3.096138 2.539976 7.751610 7.942974 0.000000 6.819623 5.056771 7.134861 7.331900 7.729812 4.250800 5.284476 2.813405 6.688163 2.179955 7.828009 1.109842 9.205645 2.181289 10.391264 2.787250 11.752244 4.217945 12.955880 4.436236 4.786886 5.472525 5.163937 3.146495 2.581115 6.804783 7.041752 2.531349 3.096007 7.957691 7.747220 1.776799 0.000000 15.697812 14.121972 16.010869 15.615660 16.828968 5.282602 4.254286 6.692099 2.811516 7.824101 2.180039 9.207323 1.110445 10.380248 2.179807 11.743011 2.809983 12.908733 4.250650 5.457226 5.165746 4.447913 4.788407 6.819263 7.043691 3.133499 2.583116 7.937009 7.748139 2.535133 3.095606 9.304000 9.466248 0.000000 15.701837 14.106741 15.829915 15.734956 16.844436 5.280813 4.252655 6.688486 2.810271 7.821709 2.180172 9.201028 1.110401 10.377348 2.179745 11.732698 2.811734 12.905952 4.249707 5.159270 5.461614 4.787719 4.445165 7.042102 6.811331 2.580304 3.133515 7.735565 7.948884 3.095752 2.536195 9.463066 9.289023 1.775870 0.000000 5.494730 4.109974 5.557806 5.657001 6.793565 5.264412 6.677511 4.243792 7.806283 2.796111 9.192255 2.179875 10.368201 1.109382 11.736427 2.187618 12.938577 2.780750 14.288813 5.146328 5.434587 7.031810 6.809134 4.780052 4.445763 7.725254 7.921754 2.570037 3.108941 9.453893 9.288795 3.095225 2.541930 10.456041 10.305503 0.000000 5.452835 4.118478 6.035094 5.300685 6.714556 5.283070 6.687707 4.249765 7.825799 2.813196 9.205426 2.179589 10.388379 1.109444 11.751927 2.188692 12.959041 2.761936 14.306013 5.469838 5.162997 6.807178 7.040412 4.434960 4.785259 7.951801 7.745618 3.148858 2.580615 9.293531 9.464999 2.526418 3.095545 10.328726 10.481815 1.778402 0.000000 17.029693 15.322790 17.259902 17.213983 18.016136 6.693857 5.287226 7.830586 4.256012 9.209854 2.814835 10.390376 2.181029 11.750209 1.110439 12.946290 2.179608 14.269294 2.801734 6.815027 7.046036 5.467310 5.169345 7.953250 7.752167 4.446595 4.790200 9.295917 9.470216 3.139435 2.586013 10.482549 10.333146 3.096255 2.535430 11.814266 11.958707 0.000000 17.024187 15.334864 17.424385 17.103460 17.999646 6.693793 5.286617 7.831741 4.255680 9.210276 2.812889 10.394020 2.181081 11.751091 1.110378 12.953705 2.179667 14.270087 2.804858 7.042188 6.818134 5.169966 5.465049 7.754403 7.954926 4.788268 4.449063 9.462873 9.300997 2.585464 3.134194 10.337024 10.490634 2.537245 3.096211 11.944343 11.823259 1.775838 0.000000 4.329507 2.613226 5.302768 4.783360 5.107803 6.690365 7.821921 5.276171 9.207337 4.255062 10.387055 2.804500 11.753630 2.191052 12.960136 1.105847 14.313599 2.166872 15.530243 7.037388 6.827690 7.749849 7.930856 5.165523 5.438315 9.460207 9.308884 4.786806 4.462594 10.334229 10.469223 2.582922 3.107799 11.833948 11.950960 3.104631 2.553349 13.028919 12.919556 0.000000 4.361679 2.586348 4.726257 5.150395 5.198904 6.687927 7.830283 5.288380 9.204426 4.252799 10.392447 2.821089 11.750215 2.188443 12.963118 1.106159 14.309947 2.168235 15.531424 6.797285 7.044014 7.967897 7.746245 5.485804 5.163566 9.281381 9.467024 4.430345 4.791278 10.498017 10.329395 3.164428 2.582574 11.957645 11.808790 2.532163 3.103502 12.915190 13.049359 1.782644 0.000000 18.272376 16.683317 18.564723 18.195344 19.391112 7.824689 6.690182 9.207254 5.281952 10.385348 4.252045 11.750813 2.810472 12.949314 2.178226 14.299253 1.109416 15.481765 2.181669 7.942830 7.746379 6.814773 7.042165 9.300460 9.466125 5.460341 5.163750 10.469009 10.328769 4.443508 4.786722 11.827512 11.955109 2.580635 3.135696 13.007551 12.909348 3.093494 2.532046 14.376921 14.478429 0.000000 18.274095 16.669092 18.406899 18.295430 19.403358 7.821322 6.688028 9.203382 5.278847 10.381532 4.251291 11.744565 2.807274 12.945060 2.178377 14.289431 1.109353 15.477569 2.181874 7.738363 7.943729 7.040861 6.813363 9.464343 9.294044 5.159408 5.456265 10.314638 10.477540 4.785786 4.446275 11.952149 11.814549 3.127526 2.579110 12.884536 13.029720 2.535023 3.093597 14.472395 14.354843 1.774511 0.000000 2.961876 2.135790 3.850141 2.724437 4.313065 7.846413 9.220076 6.700994 10.408477 5.304590 11.767292 4.262070 12.978957 2.836955 14.327754 2.198081 15.553639 1.105587 16.889431 7.982844 7.765867 9.299787 9.478884 6.809266 7.052587 10.510028 10.348402 5.505813 5.183622 11.830898 11.971372 4.431628 4.795155 12.931453 13.058654 3.191850 2.603208 14.498242 14.382188 2.517404 3.100622 15.512023 15.615956 0.000000 3.035114 2.132669 3.010327 3.343655 4.456164 7.818642 9.205347 6.690601 10.380071 5.277404 11.749222 4.257194 12.949952 2.810995 14.306981 2.197741 15.524311 1.106389 16.866619 7.739698 7.930962 9.466225 9.303768 7.043302 6.823824 10.318617 10.464911 5.163401 5.444031 11.955901 11.826919 4.790188 4.458119 13.018688 12.898853 2.593370 3.122654 14.373007 14.479101 3.100555 2.536672 15.580060 15.477864 1.811175 0.000000 19.637400 17.937338 19.856633 19.790986 20.631874 9.245062 7.867240 10.429997 6.727042 11.789914 5.322693 12.997763 4.285890 14.343707 2.847394 15.557910 2.198388 16.869986 1.106562 9.329348 9.503460 7.992884 7.788497 10.525513 10.371271 6.845099 7.077195 11.853302 11.995060 5.505691 5.205201 13.074537 12.952168 4.816276 4.471617 14.391803 14.516386 2.619216 3.172835 15.631316 15.534051 3.108321 2.546230 17.074808 16.962125 0.000000 19.629330 17.943826 19.997876 19.692050 20.613275 9.242103 7.862411 10.426714 6.724107 11.787237 5.316751 12.996701 4.283661 14.341372 2.841244 15.560225 2.198009 16.867570 1.106539 9.495628 9.332951 7.785727 7.983353 10.370157 10.519497 7.071790 6.848364 11.983246 11.858981 5.201228 5.493233 12.952759 13.074166 4.475479 4.813557 14.497014 14.401973 3.158675 2.615766 15.535236 15.641963 2.550094 3.108301 16.973226 17.050128 1.785577 0.000000 20.430515 18.786496 20.671987 20.454500 21.497466 9.943230 8.673823 11.250964 7.362180 12.523427 6.100501 13.827665 4.781476 15.099442 3.540633 16.395452 2.204788 17.640372 1.105682 10.016136 10.020309 8.793280 8.792820 11.344783 11.343137 7.464054 7.464810 12.577050 12.586718 6.267656 6.268348 13.906043 13.903480 4.937312 4.939667 15.137288 15.156727 3.820270 3.819466 16.473747 16.471503 2.527674 2.532394 17.751083 17.723521 1.787255 1.787331 0.000000 2.341750 3.134061 1.002245 3.543217 2.789259 11.189141 12.479973 9.954670 13.728471 8.675700 15.024267 7.467887 16.281621 6.221271 17.579596 5.078999 18.843283 3.957045 20.135781 11.074179 11.423314 12.727199 12.411275 10.260036 9.867156 13.632181 13.920110 8.532724 8.976204 15.231646 14.967654 7.864960 7.346904 16.444168 16.198590 6.030805 6.636911 17.533421 17.758789 5.627917 4.876733 18.982154 18.768211 4.560956 3.601642 20.135637 20.330067 21.023572 0.000000 2.3125392 0.0372574 0.0371356 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= 214 214 215 216 220 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 15931 NPrTT= 77516 LenC2= 10298 LenP2D= 31302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.10D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 214 216 217 217 217 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1248.11720455202 -1248.34916758982 -0.231963037793 -1248.66654549570 -0.317377905882 -1246.91454907370 1.751996421998 -1248.80817339145 -1.893624317745 -1248.95402871594 -0.145855324495 -1248.97587382085 -0.021845104907 -1248.98819347408 -0.012319653232 -1248.98890950022 -0.000716026140 -1248.98894434265 -0.000034842425 -1248.98894835931 -0.000004016669 -1248.98929353914 -0.000345179827 -1248.98929361117 -0.000000072030 -1248.98929359842 0.000000012750 -1248.98929370554 -0.000000107114 -1248.98929371656 -0.000000011026 -1248.98929371700 -0.000000000437 -1248.98929371712 -0.000000000117 -1248.98929371712 -0.000000000001 -1248.98929372 19 1.245820518446e+03 -5.852913089502e+03 1.896392387167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072462. IVT= 221436 IEndB= 221436 NGot= 939524096 MDV= 381138495 LenX= 381138495 LenY= 381071490 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.08104356e-01 -1.76689354e-01 -8.68415626e-02 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 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018153428 -0.043073086 -0.005369435 -0.032246355 -0.077977395 0.000225590 0.022942801 -0.078092554 -0.006764427 0.023516767 0.095806313 -0.139031646 0.026117057 0.068579468 0.151726905 -0.006539785 -0.001327538 -0.000551005 -0.000310092 -0.002869875 -0.000058859 -0.000181236 0.005904418 0.000224894 0.003728123 0.000346664 0.000248133 0.004437281 -0.003302982 -0.000839617 -0.003096725 -0.000299836 0.001445527 0.001049440 0.000313897 -0.000535967 0.000357643 0.002795530 -0.000491142 0.002748130 0.004275732 0.001500693 0.007171087 0.001491364 -0.001628306 0.003994197 -0.012719566 0.000886494 0.003071739 -0.003407916 0.000171573 -0.026117619 0.027667981 -0.002921282 -0.005648355 0.001965933 0.000403925 0.001182419 0.005983012 -0.005865784 0.000590230 0.005532525 0.006314038 -0.000430596 -0.006186173 0.005978629 0.000101546 -0.005730129 -0.006447212 -0.000270474 -0.005794013 0.005862178 -0.000066386 -0.005477193 -0.006080580 -0.000410388 0.006203954 -0.006000528 -0.000526959 0.005829444 0.006406410 -0.000353370 0.005623120 -0.005946197 -0.000558598 0.005387320 0.005939680 0.000811557 -0.006375698 0.005899832 0.000006023 -0.005635208 -0.006405582 0.000448751 -0.005417913 0.006166285 -0.000361977 -0.005865688 -0.005784757 0.000999954 0.005850780 0.006247532 -0.000764451 0.006038015 -0.006077597 -0.000760348 0.005252927 -0.006253249 -0.000919113 0.006343569 0.005697736 -0.001469095 -0.006041448 -0.005949659 -0.000642575 -0.005554289 0.006312541 0.000108750 -0.002848497 0.006112884 0.001340905 -0.003027792 -0.005871536 0.001518574 0.006099143 0.005430142 0.000941093 0.005619219 -0.005915027 -0.001184683 0.005836479 0.006918595 -0.000034204 0.005789077 -0.006761859 -0.001312318 -0.005102519 -0.005176749 -0.000589963 -0.004732647 0.005486712 -0.007881812 0.002249005 0.000436818 0.003646840 0.004075064 0.000684255 0.151726905 0.022949982 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1249.07479598924 -1249.07480241179 -0.000006422548 -1249.07480204481 0.000000366977 -1249.07480246554 -0.000000420730 -1249.07480246861 -0.000000003067 -1249.07480247483 -0.000000006220 -1249.07480247602 -0.000000001197 -1249.07480247605 -0.000000000026 -1249.07480247612 -0.000000000073 -1249.07480248 9 1.243617538701e+03 -5.770048665741e+03 1.856806409978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072462. IVT= 221436 IEndB= 221436 NGot= 939524096 MDV= 381138495 LenX= 381138495 LenY= 381071490 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= 33411 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.353368 -18.833283 -18.828355 -18.815496 -18.815421 -9.971068 -9.916595 -9.909383 -9.899742 -9.894478 -9.890926 -9.888505 -9.886805 -9.886125 -9.885612 -9.884783 -9.884121 -9.883634 -9.877864 -7.942307 -5.962101 -5.960699 -5.960082 -1.043950 -0.950145 -0.944370 -0.936073 -0.746421 -0.730704 -0.719067 -0.702004 -0.681009 -0.658941 -0.638456 -0.614137 -0.585711 -0.558413 -0.539198 -0.525153 -0.515959 -0.512648 -0.508893 -0.506203 -0.482112 -0.455524 -0.447189 -0.431342 -0.421797 -0.407896 -0.400803 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2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|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 0.74114 1.22724 0.97873 1.00472 1.19912 0.45572 1.79629 1.79632 1.79505 0.20939 0.20776 0.20997 0.68397 0.70521 0.66375 0.43180 0.24246 0.45253 1.13275 0.85896 0.97184 0.96531 0.88789 1.07831 1.32922 0.25555 0.40674 0.50094 1.13266 0.85916 0.96841 0.95940 1.30521 1.10559 0.92523 0.55221 0.40143 0.33407 1.13291 0.85880 0.98987 1.01544 1.22175 0.86536 1.16269 0.48082 0.29716 0.45122 1.13292 0.85879 0.99071 1.01038 1.05330 1.02000 1.17589 0.39611 0.38249 0.46351 1.17431 0.81421 0.72340 0.61960 0.85888 0.88117 0.91119 0.04954 0.14912 0.20418 1.17431 0.81421 0.72341 0.61941 0.85900 0.88115 0.91099 0.04977 0.14927 0.20481 1.17431 0.81421 0.72347 0.61999 0.85810 0.88136 0.91202 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0.51386 0.29308 0.51383 0.29282 0.51371 0.29097 0.51364 0.29011 0.51378 0.29393 0.51376 0.29438 0.51351 0.28643 0.51349 0.28889 0.51363 0.29694 0.51366 0.29700 0.51326 0.28729 0.51307 0.28603 0.51351 0.29897 0.51354 0.29865 0.51139 0.26233 0.51154 0.26584 0.51415 0.29106 0.51418 0.29110 0.51135 0.24315 0.51289 0.25197 0.51095 0.27939 0.51095 0.27937 0.51141 0.27341 0.47302 0.14154 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 S O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.198827 -0.387512 -0.543386 -0.476021 -0.484097 -0.385594 -0.386322 -0.386076 -0.384438 -0.384013 -0.382266 -0.378160 -0.372573 -0.380935 -0.353447 -0.382090 -0.356612 -0.299438 -0.696519 0.194136 0.194635 0.194370 0.193713 0.195824 0.194700 0.193067 0.193348 0.195319 0.196247 0.192292 0.191865 0.200054 0.197620 0.189435 0.189347 0.199442 0.200905 0.187521 0.187815 0.226280 0.222619 0.194786 0.194722 0.245502 0.235139 0.209660 0.209680 0.215186 0.385442 0.00000 -1.64769424e+00 -3.48406628e-01 -7.60645730e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1880 -0.8856 -1.9334 4.6970 -179.6526 -134.0853 -125.0703 -9.3980 -18.3537 4.3369 -33.3832 12.1841 21.1991 -9.3980 -18.3537 4.3369 -548.7027 -7.1601 -17.0381 -67.2775 -75.3007 -178.1058 -17.5145 -9.1131 -9.2887 28.7699 -40207.5456 -499.4073 -356.0370 -862.8328 -1672.5155 -111.2033 29.0099 -143.7463 27.8097 -6323.8703 -5736.1241 -140.3691 314.0930 -69.5990 -90.5212 0 -1249.0748025 4.882E-9 1.039E-5 -24.8195916,9.0585776,15.761014,-6.9872135,-13.6455184,3.2243884 C01 [X(C14H30O4S1)] -1.6476942 -0.3484066 -0.7606457 @ -0.000001474 0.000005416 0.000036214 0.000024942 0.000001549 0.000019579 -0.000000869 -0.000007150 -0.000028228 0.000011623 -0.000020428 -0.000032223 -0.000024777 0.000031635 0.000008226 -0.000002603 -0.000005274 -0.000006150 0.000003314 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-0.000000145 0.000003287 -0.000015109 0.000000475 -0.000014516 -0.000007904 -0.000002025 -0.000009438 -0.000009388 0.000000219 0.000002083 -0.000016389 -0.000000365 -0.000008823 0.000017130 0.000000624 0.000012797 0.000009097 0.000004757 0.000014264 0.000008197 -0.000000777 -0.000005426 0.000014973 -0.000002791 0.000003970 -0.000015576 -0.000000109 -0.000013938 -0.000007714 -0.000001192 0.000004689 -0.000012598 0.000003413 -0.000011797 -0.000007631 0.000001170 -0.000008270 0.000014331 -0.000000221 0.000012051 0.000007369 -0.000000943 -0.000004298 -0.000004298 0.000001648 -0.000023035 0.000003857 264.21239999999983 AuxInfo=1/0/N:19,17,15,13,11,9,7,6,8,10,12,14,16,18,3,4,5,2,1/E:(16,17)/CRV:16.1,17.1/rA:49SOOO1O1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s2s16;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000005248 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C14H30O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.21239999999983 0 1 AuxInfo=1/0/N:19,17,15,13,11,9,7,6,8,10,12,14,16,18,3,4,5,2,1/E:(16,17)/CRV:16.1,17.1/rA:49SOOO1O1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s2s16;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25609.inp" -scrdir="/scratch/" chk=000005248-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 000005248 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 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000343 0.000083 0.116759 0.024021 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.434868e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1420.5498921084 258 588 258 81 81 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 49 49 49 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 0 264.21239999999983 AuxInfo=1/0/N:19,17,15,13,11,9,7,6,8,10,12,14,16,18,3,4,5,2,1/E:(16,17)/CRV:16.1,17.1/rA:49SOOO1O1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s2s16;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.836475 0.000000 1.843665 2.829571 0.000000 1.600683 2.832068 2.719489 0.000000 1.601923 2.742650 2.815626 2.828338 0.000000 10.490716 8.881026 10.790066 10.554639 11.607277 0.000000 11.800469 10.122954 12.140124 11.940678 12.826830 1.545166 0.000000 9.223442 7.540544 9.609465 9.414869 10.247385 1.545227 2.582651 0.000000 13.072268 11.451622 13.345142 13.114880 14.173933 2.581822 1.545248 3.965328 0.000000 7.910697 6.321479 8.252167 8.009127 9.051228 2.580577 3.964476 1.545261 5.162396 0.000000 14.379871 12.705931 14.688436 14.487014 15.408017 3.965569 2.583139 5.165786 1.545182 6.510545 0.000000 6.652951 4.960651 7.115859 6.934005 7.672891 3.962973 5.162958 2.580316 6.508827 1.545330 7.746080 0.000000 15.654579 14.027179 15.909212 15.682699 16.746164 5.164276 3.966120 6.511930 2.582455 7.744847 1.545391 9.075956 0.000000 5.335819 3.796252 5.755599 5.499739 6.520131 5.156770 6.505289 3.960152 7.738584 2.576197 9.071830 1.545448 10.321028 0.000000 16.960689 15.289327 17.246847 17.044759 17.990264 6.512243 5.166658 7.749298 3.966208 9.077698 2.583522 10.329578 1.545251 11.645881 0.000000 4.107191 2.391381 4.723384 4.582051 5.114373 6.497801 7.732883 5.150272 9.063694 3.954897 10.315977 2.569992 11.637497 1.549539 12.899449 0.000000 18.237366 16.605476 18.478776 18.254816 19.321757 7.747143 6.513172 9.079522 5.165324 10.327710 3.966830 11.650508 2.582870 12.903883 1.545806 14.215046 0.000000 2.798882 1.492172 3.411532 3.129613 4.081369 7.697763 9.031631 6.466035 10.279568 5.117197 11.605036 3.924592 12.862002 2.541005 14.182183 1.534887 15.444848 0.000000 19.536048 17.866380 19.805658 19.603519 20.566384 9.073873 7.743830 10.326467 6.507618 11.646098 5.160695 12.906738 3.961720 14.217313 2.577176 15.476585 1.544015 16.755198 0.000000 10.566848 9.012303 10.678720 10.637182 11.754529 1.110298 2.179601 2.179998 2.807850 2.810194 4.251227 4.248650 5.278876 5.274949 6.687989 6.673240 7.822452 7.776917 9.199488 0.000000 10.553437 9.028029 10.938422 10.453258 11.724364 1.110316 2.179554 2.180193 2.811686 2.807565 4.253437 4.252772 5.283432 5.272562 6.691961 6.682820 7.827033 7.773943 9.204609 1.775930 0.000000 11.887303 10.187291 12.386957 12.019923 12.835898 2.180160 1.110276 2.813592 2.180110 4.253536 2.811797 5.285470 4.254597 6.686869 5.285850 7.818428 6.693436 9.164519 7.824467 3.095428 2.533735 0.000000 11.895669 10.169401 12.155100 12.177373 12.859302 2.180141 1.110363 2.809836 2.179804 4.252893 2.812062 5.278322 4.253704 6.685736 5.284665 7.806354 6.692629 9.163764 7.822333 2.536857 3.095420 1.775942 0.000000 9.332201 7.623909 9.917208 9.514291 10.256070 2.180206 2.810392 1.110151 4.254194 2.180399 5.284290 2.813359 6.692924 4.249696 7.830168 5.274752 9.211202 6.648339 10.388192 3.095666 2.537174 2.584458 3.130031 0.000000 9.344744 7.603115 9.626945 9.712821 10.288573 2.179709 2.812761 1.110273 4.252818 2.180543 5.284883 2.805184 6.690955 4.249576 7.829136 5.260448 9.209138 6.648947 10.386011 2.533670 3.095504 3.140381 2.582859 1.776138 0.000000 13.131129 11.551240 13.252820 13.179633 14.292164 2.810426 2.179995 4.251492 1.110356 5.279523 2.179682 6.684504 2.809857 7.815949 4.252257 9.187942 5.281793 10.336854 6.685072 2.578970 3.136229 3.095653 2.535018 4.786939 4.442094 0.000000 13.123255 11.566778 13.465408 13.033885 14.270930 2.809972 2.180002 4.253840 1.110385 5.279661 2.179705 6.689961 2.811225 7.816572 4.254077 9.197991 5.282953 10.337195 6.687892 3.129307 2.582630 2.535988 3.095485 4.449482 4.787836 1.775829 0.000000 8.015415 6.509699 8.110666 8.119349 9.244351 2.804393 4.249291 2.179682 5.274359 1.110133 6.684942 2.180534 7.817131 2.808231 9.200887 4.242092 10.379785 5.239148 11.740391 2.576319 3.122832 4.785061 4.446344 3.095490 2.538813 5.155279 5.449566 0.000000 7.992226 6.524052 8.446140 7.874214 9.198017 2.812615 4.252804 2.179555 5.283757 1.110151 6.690959 2.181061 7.827195 2.800844 9.208848 4.249586 10.390030 5.230274 11.749720 3.140540 2.582395 4.442934 4.787635 2.531634 3.095555 5.464865 5.165024 1.776332 0.000000 14.452472 12.758596 14.894379 14.553445 15.416942 4.254253 2.812755 5.286293 2.180136 6.691570 1.110319 7.829574 2.180132 9.204073 2.812933 10.381582 4.254715 11.709963 5.279514 4.786584 4.445736 2.584507 3.136707 5.168957 5.467869 3.095499 2.535027 7.038694 6.814161 0.000000 14.458301 12.743085 14.701251 14.682975 15.435121 4.253652 2.811483 5.283032 2.180053 6.690338 1.110393 7.823516 2.179995 9.202330 2.811544 10.371271 4.254977 11.708401 5.277366 4.445754 4.788036 3.133994 2.583341 5.460589 5.166187 2.535885 3.095495 6.812477 7.043255 1.775828 0.000000 6.800152 5.081325 7.522754 7.069359 7.679921 4.252526 5.280405 2.806569 6.690612 2.180784 7.826263 1.109616 9.208692 2.180675 10.391452 2.804328 11.755505 4.215659 12.957485 4.784714 4.451708 5.167138 5.452202 2.582705 3.121381 7.038865 6.820400 3.096138 2.539976 7.751609 7.942973 0.000000 6.819623 5.056770 7.134860 7.331900 7.729812 4.250800 5.284477 2.813405 6.688164 2.179956 7.828009 1.109843 9.205646 2.181290 10.391264 2.787250 11.752245 4.217944 12.955880 4.436236 4.786886 5.472525 5.163937 3.146495 2.581115 6.804783 7.041752 2.531350 3.096008 7.957691 7.747220 1.776800 0.000000 15.697812 14.121972 16.010869 15.615659 16.828968 5.282602 4.254286 6.692099 2.811516 7.824101 2.180039 9.207323 1.110445 10.380248 2.179807 11.743011 2.809983 12.908732 4.250649 5.457227 5.165746 4.447912 4.788406 6.819263 7.043691 3.133499 2.583116 7.937009 7.748139 2.535133 3.095606 9.303999 9.466248 0.000000 15.701837 14.106741 15.829915 15.734956 16.844436 5.280813 4.252655 6.688486 2.810271 7.821709 2.180172 9.201028 1.110400 10.377348 2.179745 11.732698 2.811734 12.905951 4.249707 5.159270 5.461614 4.787719 4.445164 7.042102 6.811331 2.580305 3.133515 7.735564 7.948884 3.095752 2.536195 9.463066 9.289024 1.775870 0.000000 5.494730 4.109974 5.557805 5.657001 6.793565 5.264412 6.677511 4.243792 7.806284 2.796112 9.192255 2.179875 10.368202 1.109383 11.736427 2.187618 12.938577 2.780750 14.288813 5.146328 5.434587 7.031811 6.809135 4.780052 4.445764 7.725253 7.921754 2.570037 3.108942 9.453893 9.288795 3.095227 2.541931 10.456041 10.305504 0.000000 5.452835 4.118478 6.035094 5.300685 6.714556 5.283070 6.687707 4.249764 7.825799 2.813196 9.205426 2.179589 10.388379 1.109444 11.751928 2.188691 12.959041 2.761935 14.306012 5.469838 5.162997 6.807179 7.040412 4.434959 4.785259 7.951801 7.745617 3.148859 2.580615 9.293531 9.464999 2.526418 3.095546 10.328726 10.481815 1.778402 0.000000 17.029694 15.322790 17.259902 17.213983 18.016136 6.693857 5.287226 7.830586 4.256012 9.209854 2.814836 10.390377 2.181029 11.750210 1.110439 12.946290 2.179608 14.269294 2.801733 6.815027 7.046036 5.467310 5.169345 7.953251 7.752167 4.446595 4.790200 9.295917 9.470216 3.139435 2.586014 10.482549 10.333146 3.096255 2.535430 11.814267 11.958707 0.000000 17.024187 15.334864 17.424385 17.103460 17.999647 6.693793 5.286617 7.831742 4.255680 9.210276 2.812890 10.394020 2.181081 11.751091 1.110378 12.953705 2.179666 14.270087 2.804857 7.042188 6.818134 5.169966 5.465049 7.754403 7.954926 4.788268 4.449064 9.462873 9.300997 2.585464 3.134195 10.337024 10.490634 2.537245 3.096211 11.944343 11.823259 1.775838 0.000000 4.329507 2.613226 5.302768 4.783360 5.107803 6.690365 7.821921 5.276171 9.207337 4.255063 10.387054 2.804500 11.753630 2.191052 12.960137 1.105847 14.313599 2.166872 15.530242 7.037388 6.827690 7.749849 7.930856 5.165523 5.438315 9.460207 9.308884 4.786806 4.462594 10.334229 10.469222 2.582923 3.107798 11.833948 11.950960 3.104631 2.553349 13.028919 12.919556 0.000000 4.361679 2.586347 4.726257 5.150395 5.198904 6.687927 7.830283 5.288380 9.204426 4.252799 10.392447 2.821089 11.750216 2.188443 12.963119 1.106160 14.309947 2.168235 15.531423 6.797285 7.044013 7.967897 7.746246 5.485803 5.163566 9.281381 9.467024 4.430345 4.791278 10.498018 10.329395 3.164428 2.582574 11.957645 11.808790 2.532163 3.103502 12.915190 13.049359 1.782644 0.000000 18.272376 16.683316 18.564723 18.195344 19.391112 7.824689 6.690183 9.207254 5.281952 10.385347 4.252045 11.750814 2.810471 12.949315 2.178226 14.299252 1.109416 15.481765 2.181669 7.942831 7.746379 6.814773 7.042165 9.300460 9.466125 5.460342 5.163750 10.469009 10.328769 4.443508 4.786722 11.827512 11.955109 2.580635 3.135696 13.007551 12.909348 3.093494 2.532046 14.376922 14.478429 0.000000 18.274095 16.669091 18.406898 18.295429 19.403358 7.821322 6.688029 9.203382 5.278846 10.381531 4.251291 11.744565 2.807274 12.945060 2.178376 14.289430 1.109353 15.477569 2.181875 7.738363 7.943729 7.040861 6.813362 9.464343 9.294044 5.159408 5.456265 10.314638 10.477539 4.785786 4.446275 11.952148 11.814549 3.127526 2.579110 12.884536 13.029720 2.535023 3.093596 14.472395 14.354843 1.774511 0.000000 2.961875 2.135789 3.850140 2.724437 4.313065 7.846413 9.220076 6.700993 10.408478 5.304591 11.767291 4.262069 12.978957 2.836955 14.327755 2.198081 15.553639 1.105586 16.889431 7.982844 7.765867 9.299787 9.478884 6.809266 7.052587 10.510028 10.348402 5.505813 5.183622 11.830898 11.971372 4.431629 4.795154 12.931453 13.058654 3.191850 2.603208 14.498242 14.382189 2.517404 3.100622 15.512023 15.615956 0.000000 3.035115 2.132669 3.010327 3.343655 4.456165 7.818642 9.205346 6.690600 10.380071 5.277404 11.749221 4.257193 12.949952 2.810994 14.306981 2.197741 15.524311 1.106389 16.866618 7.739697 7.930961 9.466225 9.303768 7.043301 6.823823 10.318616 10.464910 5.163401 5.444031 11.955901 11.826919 4.790188 4.458119 13.018687 12.898852 2.593370 3.122653 14.373006 14.479101 3.100554 2.536672 15.580059 15.477863 1.811175 0.000000 19.637400 17.937338 19.856633 19.790985 20.631874 9.245062 7.867240 10.429997 6.727041 11.789913 5.322693 12.997764 4.285890 14.343707 2.847394 15.557909 2.198389 16.869986 1.106562 9.329349 9.503460 7.992884 7.788497 10.525514 10.371271 6.845099 7.077195 11.853302 11.995060 5.505691 5.205201 13.074536 12.952168 4.816276 4.471617 14.391803 14.516386 2.619216 3.172834 15.631316 15.534051 3.108321 2.546230 17.074808 16.962124 0.000000 19.629330 17.943826 19.997875 19.692049 20.613275 9.242103 7.862411 10.426714 6.724106 11.787237 5.316751 12.996702 4.283661 14.341372 2.841244 15.560225 2.198009 16.867570 1.106538 9.495629 9.332951 7.785727 7.983353 10.370157 10.519497 7.071791 6.848364 11.983246 11.858981 5.201228 5.493234 12.952758 13.074166 4.475479 4.813557 14.497014 14.401973 3.158675 2.615766 15.535236 15.641963 2.550095 3.108302 16.973227 17.050128 1.785577 0.000000 20.430515 18.786495 20.671987 20.454500 21.497466 9.943230 8.673822 11.250964 7.362179 12.523427 6.100502 13.827665 4.781475 15.099442 3.540632 16.395452 2.204788 17.640372 1.105682 10.016137 10.020309 8.793280 8.792819 11.344783 11.343136 7.464054 7.464810 12.577050 12.586718 6.267655 6.268348 13.906042 13.903480 4.937312 4.939667 15.137288 15.156727 3.820270 3.819465 16.473747 16.471502 2.527674 2.532394 17.751083 17.723520 1.787255 1.787331 0.000000 2.341750 3.134061 1.002245 3.543217 2.789259 11.189141 12.479974 9.954670 13.728472 8.675701 15.024267 7.467886 16.281621 6.221271 17.579597 5.079000 18.843283 3.957045 20.135781 11.074179 11.423314 12.727199 12.411275 10.260035 9.867156 13.632181 13.920109 8.532724 8.976204 15.231646 14.967654 7.864960 7.346904 16.444168 16.198590 6.030805 6.636911 17.533421 17.758790 5.627917 4.876733 18.982154 18.768211 4.560956 3.601642 20.135637 20.330068 21.023572 0.000000 C14H30O4S 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 0 264.21239999999983 AuxInfo=1/0/N:19,17,15,13,11,9,7,6,8,10,12,14,16,18,3,4,5,2,1/E:(16,17)/CRV:16.1,17.1/rA:49SOOO1O1CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s2s16;s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3125388 0.0372574 0.0371356 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= 15931 NPrTT= 77516 LenC2= 10298 LenP2D= 31302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.10D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 211 214 214 215 216 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1248.18172914039 -1248.43730429311 -0.255575152716 -1248.31658684418 0.120717448926 -1246.46495241220 1.851634431981 -1246.46532609886 -0.000373686662 -1247.24384432574 -0.778518226877 -1248.01891273380 -0.775068408058 -1241.00754662514 7.011366108654 -1248.49783851029 -7.490291885152 -1248.72719205277 -0.229353542473 -1248.69184984351 0.035342209253 -1249.02509974846 -0.333249904947 -1249.04144151885 -0.016341770389 -1249.07190879716 -0.030467278312 -1249.07469969738 -0.002790900221 -1249.07479658926 -0.000096891877 -1249.07480477802 -0.000008188758 -1249.07480510633 -0.000000328310 -1249.07480513282 -0.000000026496 -1249.07480513517 -0.000000002343 -1249.07480513525 -0.000000000084 -1249.07480513527 -0.000000000021 -1249.07480514 22 1.243617785236e+03 -5.770049181714e+03 1.856806699235e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072898. IVT= 221872 IEndB= 221872 NGot= 939524096 MDV= 381138059 LenX= 381138059 LenY= 381071054 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= 33411 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566865432. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 3.94D+02 7.28D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 3.20D+02 4.63D+00. 147 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 1.14D+00 1.99D-01. 145 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 6.95D-04 4.90D-03. 58 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 7.29D-08 2.43D-05. 6 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 7.61D-12 4.02D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 2.50D-15 5.70D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-14 Solved reduced A of dimension 653 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.067 2.210 166.438 1.809 1.590 158.881 391.832 10.865 349.374 -3.406 9.583 320.950 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3001.400S 2017-04-14T07:19:26.000+02:00 -88.35336 -18.83328 -18.82835 -18.81549 -18.81542 -9.97107 -9.91659 -9.90938 -9.89974 -9.89447 -9.89092 -9.88850 -9.88680 -9.88612 -9.88561 -9.88478 -9.88412 -9.88363 -9.87786 -7.94230 -5.96210 -5.96070 -5.96008 -1.04395 -0.95014 -0.94437 -0.93607 -0.74642 -0.73070 -0.71907 -0.70200 -0.68101 -0.65894 -0.63845 -0.61414 -0.58571 -0.55841 -0.53920 -0.52515 -0.51596 -0.51265 -0.50889 -0.50620 -0.48211 -0.45552 -0.44719 -0.43134 -0.42179 -0.40789 -0.40080 -0.39211 -0.38900 -0.38346 -0.37847 -0.36904 -0.36646 -0.35917 -0.35217 -0.34695 -0.33526 -0.32626 -0.32571 -0.31746 -0.30865 -0.30408 -0.30243 -0.30023 -0.29561 -0.29417 -0.29012 -0.28486 -0.28471 -0.28194 -0.28060 -0.27911 -0.27735 -0.27534 -0.27243 -0.27003 -0.26901 -0.25141 -0.16138 -0.09549 -0.05317 0.00834 0.02871 0.05090 0.07465 0.08193 0.08349 0.08469 0.09054 0.09471 0.10220 0.10935 0.12000 0.12512 0.12651 0.14005 0.14280 0.14496 0.14803 0.15075 0.15493 0.15625 0.16276 0.16825 0.17141 0.17529 0.18005 0.18227 0.18566 0.18717 0.19076 0.19356 0.19492 0.19817 0.19951 0.20160 0.21160 0.21367 0.22427 0.22578 0.23491 0.23567 0.24453 0.24558 0.25352 0.26486 0.27221 0.27501 0.28035 0.28351 0.29270 0.30032 0.30241 0.30488 0.30703 0.30946 0.32014 0.32203 0.33084 0.33449 0.34721 0.35756 0.36251 0.36620 0.38236 0.38493 0.38751 0.39319 0.41649 0.42061 0.42829 0.43371 0.44062 0.45916 0.46257 0.46509 0.46742 0.48280 0.48736 0.50183 0.50261 0.51122 0.51561 0.51925 0.52297 0.54229 0.55017 0.55487 0.57523 0.58559 0.59390 0.61397 0.62693 0.63635 0.63995 0.69778 0.72592 0.72703 0.75488 0.76250 0.79861 0.81037 0.83146 0.84246 0.84946 0.86307 0.87441 0.90634 0.91985 0.93818 0.94426 0.95530 0.95966 0.97033 0.97442 0.98289 0.98991 0.99708 0.99996 1.01211 1.02397 1.02581 1.03699 1.07957 1.08373 1.09439 1.09654 1.10736 1.11222 1.12454 1.14630 1.14732 1.15098 1.16621 1.17194 1.17848 1.17961 1.18031 1.19065 1.21080 1.21532 1.25131 1.27177 1.30554 1.34560 1.35708 1.38908 1.43450 1.45810 1.50634 1.57017 1.70423 4.96560 4.98865 5.03494 7.12896 22.46463 22.50350 22.53875 22.56350 22.58460 22.60480 22.62361 22.63957 22.65342 22.66617 22.67724 22.68644 22.69168 22.69406 41.32580 41.37205 41.38784 41.48524 191.33018 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 S O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.198835 -0.387529 -0.543380 -0.476005 -0.484111 -0.385622 -0.386353 -0.386106 -0.384469 -0.384038 -0.382299 -0.378177 -0.372600 -0.380967 -0.353483 -0.382082 -0.356560 -0.299477 -0.696554 0.194154 0.194646 0.194388 0.193725 0.195842 0.194711 0.193084 0.193361 0.195337 0.196256 0.192310 0.191878 0.200072 0.197626 0.189447 0.189363 0.199457 0.200911 0.187533 0.187833 0.226284 0.222617 0.194776 0.194717 0.245533 0.235142 0.209661 0.209684 0.215185 0.385439 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O O C C C C C C C C C C C C C C 1.198835 -0.387529 -0.157941 -0.476005 -0.484111 0.003179 0.001760 0.004447 0.001976 0.007555 0.001889 0.019521 0.006211 0.019402 0.021883 0.066819 0.032933 0.181199 -0.062023 0.00000 -1.65230085e+00 7.90117482e-02 8.23756329e-01 3.00067345e+02 2.21041696e+00 1.66437830e+02 1.80902521e+00 1.58970196e+00 1.58881271e+02 -3.1971 -0.0014 0.0011 0.0019 4.9127 11.8862 13.8081 15.4661 27.9658 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1454 15.2125 27.9307 42.8318 43.5142 48.2881 60.9312 72.3242 81.7588 82.4834 100.0555 106.5540 110.1254 124.8429 133.7280 138.5032 145.8134 160.0283 161.4152 175.9188 183.6742 221.0599 224.1931 230.9658 259.8302 284.7345 313.9241 322.1288 329.9831 381.4486 395.0864 444.1267 448.5631 496.7398 498.3282 539.4877 592.1402 722.7698 724.0766 727.5372 735.1731 749.3984 770.8586 799.9094 835.5471 862.8154 878.1345 886.9187 888.0330 923.1128 966.6417 967.7558 976.0128 984.1607 1002.9796 1006.8492 1020.7183 1035.7309 1036.8469 1054.2079 1062.2637 1075.2440 1079.2680 1081.5838 1082.1894 1088.6665 1102.9548 1123.6381 1151.1003 1181.3500 1197.0307 1201.5106 1218.2375 1227.4006 1240.4398 1251.1418 1260.6516 1273.4933 1274.3212 1279.4473 1283.9051 1287.1338 1294.5513 1295.3538 1295.7526 1301.6148 1301.9810 1316.3339 1334.3851 1347.3605 1352.0719 1354.4329 1356.4220 1357.7675 1359.2586 1387.9238 1460.9097 1460.9773 1463.3783 1463.8017 1465.6897 1467.5103 1468.9981 1472.5181 1475.8313 1476.5956 1480.6340 1484.4636 1487.8188 1490.2627 1491.7709 2949.3381 2949.5180 2951.0576 2951.5713 2953.0405 2955.4086 2958.4293 2961.3397 2964.7616 2968.6063 2970.1094 2971.5543 2982.2859 2984.9114 2988.6027 2993.5110 2994.1193 2999.5682 3004.7207 3006.3668 3014.5659 3023.4854 3032.0621 3039.4717 3044.6987 3056.4160 3067.9036 3070.3688 3082.8016 3473.2844 5.1097 5.0244 4.7514 4.7498 2.4351 3.6501 1.6014 3.6601 1.8256 3.6173 2.5158 3.6821 2.3392 2.0339 4.4097 2.2109 1.9670 2.0834 2.0086 2.2559 2.7338 4.7733 1.1378 5.6273 3.5713 2.6188 5.4183 4.2426 8.6512 3.9114 5.2864 3.2985 4.5468 3.0764 3.2857 10.9832 12.5357 1.0585 1.0648 1.0746 1.0913 1.1127 1.1367 1.1698 1.2061 14.5362 1.2333 2.3663 4.7369 1.2193 1.8076 1.7425 5.1504 4.9037 4.2839 1.1370 3.8878 3.5018 1.0632 3.1717 2.9015 2.4938 2.2906 2.2189 2.2070 2.4279 1.8596 3.0367 1.3539 1.8988 1.6159 1.2588 1.4618 1.2973 1.3589 1.2935 1.2738 1.2572 1.1696 1.0386 1.1090 1.0652 1.1136 1.1184 1.2726 1.1051 1.1150 1.3335 1.3841 1.4638 1.5319 1.6682 1.5058 1.6419 1.4749 1.2174 1.0729 1.0731 1.0707 1.0688 1.0694 1.0691 1.0768 1.0821 1.0428 1.0830 1.0867 1.0906 1.0936 1.0960 1.0972 1.0585 1.0585 1.0589 1.0590 1.0592 1.0593 1.0592 1.0591 1.0587 1.0587 1.0585 1.0365 1.0960 1.0968 1.0980 1.0995 1.0560 1.1010 1.0588 1.1014 1.1040 1.1048 1.1050 1.1048 1.1045 1.1060 1.1007 1.0992 1.1087 1.0662 0.0005 0.0007 0.0022 0.0051 0.0027 0.0050 0.0035 0.0113 0.0072 0.0145 0.0148 0.0246 0.0167 0.0187 0.0465 0.0250 0.0246 0.0314 0.0308 0.0411 0.0543 0.1374 0.0337 0.1769 0.1421 0.1251 0.3146 0.2594 0.5550 0.3353 0.4862 0.3833 0.5390 0.4472 0.4807 1.8834 2.5897 0.3258 0.3289 0.3351 0.3475 0.3682 0.3979 0.4410 0.4961 6.3758 0.5603 1.0967 2.2009 0.6122 0.9951 0.9615 2.8907 2.7984 2.5391 0.6791 2.3865 2.2132 0.6735 2.0768 1.9290 1.6988 1.5720 1.5293 1.5229 1.6954 1.3329 2.2589 1.0570 1.5613 1.3642 1.0707 1.2782 1.1515 1.2319 1.1930 1.1928 1.2013 1.1190 1.0017 1.0771 1.0397 1.0996 1.1057 1.2589 1.1031 1.1136 1.3614 1.4520 1.5656 1.6500 1.8031 1.6324 1.7834 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