Gaussian 09 GINC-KIMIK2065 CBGUSER 000089189 EM64L-G09RevD.01 17-Jun-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 347.23926099999983 0 1 AuxInfo=1/0/N:22,21,19,20,18,17,15,16,11,12,10,14,13,9,8,7,6,4,5,3,2,1/E:(3,4)(7,8)(18,19)/CRV:12.3,13.3,14.1,15.1,20.4,21.1/rA:47SS1P4OOOOO1O1CCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;;;s1;s10;s11;s6s8s10;s7s9s12;s4;s5;s6;s7;s15;s16;s17;s18;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17174.inp" -scrdir="/scratch/" chk=000089189.chk nprocshared=4 mem=3GB #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 000089189 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 32 32 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 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 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 10 3 4 5 15 16 13 17 14 18 13 14 11 13 23 12 24 25 14 26 27 19 28 29 20 30 31 21 32 33 22 34 35 36 37 38 39 40 41 42 43 44 45 46 47 2.1217 1.8269 1.9621 1.6353 1.6352 1.4179 1.4181 1.3667 1.4309 1.3652 1.4312 1.2245 1.2238 1.534 1.5167 1.0924 1.5323 1.0978 1.0981 1.5116 1.0957 1.0952 1.5138 1.0936 1.0935 1.5138 1.0936 1.0929 1.5139 1.0951 1.0958 1.5138 1.0958 1.0958 1.0935 1.0949 1.0951 1.0935 1.0944 1.095 1.0951 1.0951 1.0935 1.0951 1.0951 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 2 2 4 3 3 13 14 1 1 1 11 11 13 10 10 10 12 12 24 11 11 11 14 14 26 6 6 8 7 7 9 4 4 4 19 19 28 5 5 5 20 20 30 6 6 6 21 21 32 7 7 7 22 22 34 15 15 15 36 36 37 16 16 16 39 39 40 17 17 17 42 42 43 18 18 18 45 45 46 1 3 3 3 3 3 3 4 5 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 10 2 4 5 4 5 5 15 16 17 18 11 13 23 13 23 23 12 24 25 24 25 25 14 26 27 26 27 27 8 10 10 9 12 12 19 28 29 28 29 29 20 30 31 30 31 31 21 32 33 32 33 33 22 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 104.8186 118.0351 107.2735 107.2967 112.2682 112.0282 97.9427 120.3775 120.3791 115.563 115.5087 110.0431 108.1666 106.5683 111.3818 111.4072 109.1057 113.5912 110.1448 110.0872 108.254 107.6505 106.8581 112.8294 109.6104 109.6355 107.4567 109.3604 107.8061 125.6321 109.3049 125.0355 125.9235 109.3312 124.7261 109.0188 109.7392 109.8366 110.0392 109.4858 108.7105 109.0128 109.7342 109.9579 109.3101 110.2687 108.5441 109.0156 109.5284 109.4302 109.7237 109.732 109.3969 109.0099 109.4686 109.4418 109.7612 109.7559 109.389 110.9542 110.6481 110.54 108.8723 108.8058 106.9077 110.9442 110.6279 110.6214 108.8069 108.8436 106.8826 110.5778 110.5824 110.9742 106.852 108.8587 108.8818 110.6042 110.5917 110.963 106.8648 108.8515 108.8515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 17 17 13 13 13 18 18 14 14 14 1 1 1 13 13 13 23 23 23 1 1 11 11 23 23 10 10 10 24 24 24 25 25 25 11 11 26 26 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 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 3 3 3 10 10 10 4 4 4 5 5 5 15 15 15 16 16 16 13 13 17 17 17 14 14 18 18 18 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 2 4 5 11 13 23 15 15 15 16 16 16 19 28 29 20 30 31 8 10 21 32 33 9 12 22 34 35 12 24 25 12 24 25 12 24 25 6 8 6 8 6 8 14 26 27 14 26 27 14 26 27 7 9 7 9 7 9 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 -167.9693 -40.0044 64.3782 158.1205 -79.9985 37.197 -69.0359 62.2038 -179.9988 69.0534 -62.0206 179.9975 179.9989 59.4176 -60.0383 179.9983 60.3157 -59.0074 -0.0004 178.1659 -179.9987 59.9362 -59.9826 0.0051 -178.4567 179.9994 59.928 -59.9518 -162.0004 76.3808 -41.2037 78.0492 -43.5697 -161.1542 -44.0271 -165.6459 76.7696 147.2017 -34.6185 -91.7444 86.4354 31.6531 -150.1671 62.6133 -177.6835 -59.5332 -174.7199 -55.0167 63.1336 -59.5437 60.1595 178.3098 -154.3493 27.1663 84.7128 -93.7716 -32.0483 149.4674 179.964 59.0032 -59.2316 -59.639 179.4002 61.1653 59.7848 -61.176 -179.4109 -179.793 59.3491 -58.8932 -59.848 179.2941 61.0518 59.4028 -61.4551 -179.6974 -59.2102 58.9382 179.8802 60.7344 178.8828 -60.1753 -179.0397 -60.8913 60.0506 -59.1202 59.0665 179.969 60.7705 178.9571 -60.1404 -178.9749 -60.7883 60.1142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 91485 LenC2= 16130 LenP2D= 46891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.36D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00315 0.00413 0.00507 0.00579 0.00583 0.00587 0.00603 0.00646 0.01205 0.01282 0.01453 0.01662 0.01986 0.02128 0.02263 0.02663 0.03619 0.03728 0.04157 0.04413 0.04572 0.04877 0.05186 0.05416 0.05441 0.05505 0.05526 0.05565 0.05600 0.05653 0.05672 0.05697 0.05701 0.05751 0.05778 0.05818 0.05822 0.05867 0.05924 0.06011 0.06547 0.08467 0.08575 0.09546 0.10448 0.11184 0.11240 0.11337 0.11419 0.12349 0.12484 0.13274 0.13344 0.13524 0.13562 0.13593 0.13779 0.15926 0.15958 0.15991 0.15998 0.16000 0.16002 0.16004 0.16013 0.16031 0.16039 0.16130 0.16615 0.17308 0.18036 0.18991 0.20761 0.21911 0.21927 0.22079 0.22504 0.22970 0.23401 0.24142 0.24467 0.24768 0.24982 0.25039 0.25176 0.25746 0.25976 0.26626 0.29215 0.29830 0.30878 0.30965 0.30998 0.31142 0.31338 0.33204 0.33753 0.33948 0.33965 0.34049 0.34151 0.34160 0.34161 0.34192 0.34214 0.34230 0.34234 0.34236 0.34246 0.34258 0.34266 0.34303 0.34382 0.34406 0.34409 0.34412 0.34419 0.34448 0.34541 0.34825 0.35465 0.37166 0.39669 0.40868 0.41238 0.42868 0.43094 0.44102 0.45120 0.50935 0.52011 0.52750 0.91978 0.93613 RFO step: Lambda=-1.43868422D-08. 1 2 0.00166592 0.00000066 0.00000026 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 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 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 4.35345 3.59989 3.89782 3.27323 3.27594 2.83094 2.83089 2.64004 2.82740 2.62900 2.83190 2.36307 2.37083 2.93686 2.88766 2.08177 2.91798 2.08966 2.08714 2.87654 2.09358 2.08473 2.88220 2.09344 2.08941 2.88169 2.09226 2.08971 2.88197 2.08865 2.08853 2.88122 2.08829 2.08777 2.09070 2.08513 2.08331 2.08958 2.08517 2.08413 2.08478 2.08630 2.08858 2.08499 2.08541 2.08855 1.70085 1.97682 1.80550 1.81835 2.08941 2.08145 1.64161 2.04459 2.03841 2.03445 2.02802 1.86688 1.95036 1.86276 1.96368 1.91451 1.90273 1.98431 1.91364 1.87158 1.90300 1.90590 1.88271 1.97219 1.90307 1.96103 1.87882 1.88876 1.85460 2.15240 1.89630 2.23375 2.14812 1.93191 2.20310 1.84852 1.90422 1.88915 1.94748 1.96595 1.90613 1.84948 1.90067 1.88764 1.95073 1.95268 1.91968 1.86109 1.88027 1.89480 1.96445 1.97053 1.88948 1.86318 1.88869 1.88643 1.96607 1.96719 1.88921 1.90761 1.92911 1.93393 1.89054 1.89369 1.90808 1.91077 1.93207 1.93664 1.88780 1.89778 1.89778 1.93325 1.93462 1.91681 1.89290 1.89214 1.89305 1.93753 1.93591 1.91562 1.89227 1.89082 1.89042 -3.01671 -0.72836 0.97833 2.72191 -1.40497 0.67360 -1.43483 0.78453 3.00465 1.32187 -0.90315 -3.12916 2.99138 0.89291 -1.17950 2.92344 0.82245 -1.26332 0.02314 3.12655 -3.06062 1.10982 -0.93266 -0.00287 -3.13292 -3.11689 1.04586 -0.99636 -3.05349 1.09465 -0.94502 1.08163 -1.05342 -3.09309 -1.03952 3.10862 1.06895 2.62959 -0.55249 -1.55300 1.54811 0.57485 -2.60724 1.08746 -3.10725 -1.05595 -3.05482 -0.96634 1.08496 -1.00164 1.08684 3.13814 -2.91905 0.23454 1.26175 -1.86785 -0.73594 2.41764 3.08464 1.00548 -1.11254 -1.12851 3.07551 0.95748 1.02278 -1.05638 3.10878 3.13203 1.05245 -1.05637 -1.08305 3.12055 1.01173 1.07857 -1.00101 -3.10983 -1.05613 1.04598 3.13752 1.00199 3.10410 -1.08755 -3.13547 -1.03336 1.05818 -1.05197 1.05307 3.14137 1.01866 3.12370 -1.07118 -3.12048 -1.01544 1.07286 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00014 -0.00002 -0.00004 -0.00004 0.00004 0.00003 0.00004 0.00011 0.00000 0.00001 -0.00002 -0.00002 -0.00006 0.00000 0.00018 0.00019 0.00020 0.00011 0.00008 0.00009 0.00016 0.00013 0.00014 0.00013 0.00010 0.00011 -0.00021 -0.00034 -0.00028 -0.00041 -0.00024 -0.00036 0.00004 0.00009 0.00009 0.00006 0.00011 0.00011 0.00002 0.00007 0.00007 -0.00075 -0.00069 -0.00084 -0.00077 -0.00081 -0.00074 0.00005 0.00004 0.00007 0.00008 0.00007 0.00010 0.00005 0.00004 0.00007 0.00006 0.00006 0.00005 0.00009 0.00009 0.00007 0.00007 0.00006 0.00005 0.00002 0.00003 0.00003 0.00009 0.00010 0.00010 0.00004 0.00005 0.00006 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00003 0.00026 0.00004 -0.00002 0.00001 0.00001 0.00002 0.00003 0.00005 -0.00002 0.00002 -0.00002 0.00000 0.00003 0.00007 0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00019 -0.00005 -0.00008 -0.00008 -0.00006 0.00004 0.00005 -0.00004 -0.00003 0.00003 -0.00007 -0.00001 0.00003 -0.00009 0.00011 0.00004 0.00000 -0.00007 0.00005 0.00003 0.00001 -0.00002 0.00005 0.00011 -0.00008 0.00000 -0.00009 0.00000 -0.00004 0.00002 0.00003 -0.00002 -0.00008 0.00010 -0.00007 -0.00004 0.00002 0.00005 -0.00002 0.00006 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00004 0.00002 -0.00001 0.00000 -0.00002 0.00004 0.00003 0.00000 -0.00004 0.00001 -0.00005 -0.00001 0.00001 0.00005 -0.00002 -0.00005 0.00001 0.00000 -0.00002 -0.00001 0.00006 -0.00001 0.00007 -0.00003 0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00025 0.00024 0.00026 0.00014 -0.00003 0.00003 -0.00006 0.00010 0.00001 -0.00023 -0.00038 -0.00028 0.00062 0.00062 0.00056 0.00035 0.00034 0.00034 0.00005 0.00009 -0.00016 -0.00014 -0.00014 0.00007 0.00002 0.00022 0.00020 0.00024 0.00026 0.00027 0.00030 0.00037 0.00039 0.00042 0.00031 0.00032 0.00035 -0.00011 -0.00007 -0.00027 -0.00023 -0.00016 -0.00013 0.00023 0.00034 0.00036 0.00016 0.00028 0.00030 0.00015 0.00027 0.00029 -0.00139 -0.00144 -0.00157 -0.00161 -0.00152 -0.00157 -0.00007 -0.00007 -0.00001 -0.00014 -0.00014 -0.00008 -0.00004 -0.00004 0.00002 0.00018 0.00022 0.00014 0.00016 0.00020 0.00012 0.00019 0.00024 0.00015 0.00003 0.00007 0.00005 0.00005 0.00009 0.00008 0.00002 0.00006 0.00004 0.00004 0.00005 0.00005 0.00003 0.00005 0.00004 -0.00001 0.00001 0.00000 4.35370 3.59993 3.89780 3.27324 3.27594 2.83096 2.83092 2.64009 2.82739 2.62902 2.83187 2.36307 2.37085 2.93693 2.88768 2.08175 2.91797 2.08967 2.08714 2.87652 2.09356 2.08474 2.88222 2.09343 2.08942 2.88169 2.09226 2.08971 2.88196 2.08866 2.08853 2.88122 2.08830 2.08778 2.09069 2.08514 2.08331 2.08959 2.08516 2.08413 2.08478 2.08630 2.08859 2.08499 2.08540 2.08855 1.70082 1.97702 1.80545 1.81827 2.08933 2.08139 1.64166 2.04464 2.03837 2.03442 2.02805 1.86681 1.95035 1.86279 1.96358 1.91461 1.90277 1.98431 1.91357 1.87163 1.90303 1.90591 1.88269 1.97225 1.90318 1.96095 1.87882 1.88867 1.85459 2.15235 1.89632 2.23378 2.14809 1.93183 2.20320 1.84845 1.90417 1.88917 1.94753 1.96593 1.90620 1.84949 1.90064 1.88763 1.95075 1.95268 1.91970 1.86112 1.88030 1.89479 1.96441 1.97054 1.88947 1.86318 1.88867 1.88647 1.96610 1.96718 1.88917 1.90762 1.92906 1.93393 1.89056 1.89373 1.90807 1.91073 1.93208 1.93664 1.88778 1.89777 1.89784 1.93323 1.93470 1.91678 1.89291 1.89215 1.89302 1.93755 1.93590 1.91561 1.89229 1.89082 1.89042 -3.01646 -0.72811 0.97858 2.72204 -1.40500 0.67364 -1.43489 0.78463 3.00466 1.32163 -0.90354 -3.12944 2.99200 0.89353 -1.17894 2.92378 0.82279 -1.26299 0.02319 3.12663 -3.06078 1.10968 -0.93279 -0.00281 -3.13290 -3.11666 1.04606 -0.99612 -3.05323 1.09492 -0.94472 1.08200 -1.05303 -3.09267 -1.03922 3.10894 1.06930 2.62948 -0.55256 -1.55327 1.54787 0.57468 -2.60736 1.08768 -3.10690 -1.05559 -3.05466 -0.96606 1.08526 -1.00149 1.08711 3.13843 -2.92044 0.23310 1.26019 -1.86946 -0.73746 2.41608 3.08457 1.00541 -1.11256 -1.12866 3.07537 0.95740 1.02274 -1.05642 3.10880 3.13221 1.05268 -1.05623 -1.08290 3.12075 1.01185 1.07877 -1.00077 -3.10968 -1.05610 1.04605 3.13758 1.00204 3.10419 -1.08747 -3.13546 -1.03331 1.05822 -1.05194 1.05312 3.14142 1.01869 3.12375 -1.07114 -3.12049 -1.01543 1.07287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.006762 0.001666 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.426310e-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 1 1 2 3 3 4 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 3 10 3 4 5 15 16 13 17 14 18 13 14 11 13 23 12 24 25 14 26 27 19 28 29 20 30 31 21 32 33 22 34 35 36 37 38 39 40 41 42 43 44 45 46 47 2.3037 1.905 2.0626 1.7321 1.7336 1.4981 1.498 1.397 1.4962 1.3912 1.4986 1.2505 1.2546 1.5541 1.5281 1.1016 1.5441 1.1058 1.1045 1.5222 1.1079 1.1032 1.5252 1.1078 1.1057 1.5249 1.1072 1.1058 1.5251 1.1053 1.1052 1.5247 1.1051 1.1048 1.1063 1.1034 1.1024 1.1058 1.1034 1.1029 1.1032 1.104 1.1052 1.1033 1.1035 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 2 2 4 3 3 13 14 1 1 1 11 11 13 10 10 10 12 12 24 11 11 11 14 14 26 6 6 8 7 7 9 4 4 4 19 19 28 5 5 5 20 20 30 6 6 6 21 21 32 7 7 7 22 22 34 15 15 15 36 36 37 16 16 16 39 39 40 17 17 17 42 42 43 18 18 18 45 45 46 1 3 3 3 3 3 3 4 5 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 10 2 4 5 4 5 5 15 16 17 18 11 13 23 13 23 23 12 24 25 24 25 25 14 26 27 26 27 27 8 10 10 9 12 12 19 28 29 28 29 29 20 30 31 30 31 31 21 32 33 32 33 33 22 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 97.4513 113.2637 103.4473 104.1838 119.7144 119.2584 94.0576 117.1462 116.7921 116.5654 116.1968 106.9645 111.7474 106.7283 112.5104 109.6933 109.0181 113.6925 109.6436 107.2336 109.0338 109.2002 107.8714 112.9984 109.0381 112.3589 107.6483 108.218 106.2605 123.3234 108.6501 127.9846 123.078 110.6901 126.2282 105.9125 109.1035 108.2405 111.5824 112.6408 109.2134 105.9677 108.9001 108.1539 111.7687 111.8806 109.9895 106.6328 107.7318 108.564 112.5547 112.9028 108.2595 106.7525 108.2137 108.0846 112.6475 112.7116 108.2437 109.2982 110.5299 110.8062 108.3201 108.5003 109.3251 109.4791 110.6993 110.9612 108.1631 108.735 108.735 110.7668 110.8458 109.8253 108.4554 108.4119 108.464 111.0125 110.9197 109.7571 108.4193 108.3362 108.3129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 17 17 13 13 13 18 18 14 14 14 1 1 1 13 13 13 23 23 23 1 1 11 11 23 23 10 10 10 24 24 24 25 25 25 11 11 26 26 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 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 3 3 3 10 10 10 4 4 4 5 5 5 15 15 15 16 16 16 13 13 17 17 17 14 14 18 18 18 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 2 4 5 11 13 23 15 15 15 16 16 16 19 28 29 20 30 31 8 10 21 32 33 9 12 22 34 35 12 24 25 12 24 25 12 24 25 6 8 6 8 6 8 14 26 27 14 26 27 14 26 27 7 9 7 9 7 9 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 -172.845 -41.7318 56.0541 155.9539 -80.4987 38.5946 -82.2097 44.9504 172.1538 75.7374 -51.7468 -179.2877 171.3937 51.1599 -67.5803 167.5006 47.1232 -72.3831 1.3261 179.1379 -175.3606 63.5882 -53.4374 -0.1645 -179.503 -178.5844 59.9231 -57.0873 -174.9521 62.7188 -54.1457 61.9727 -60.3564 -177.221 -59.5602 178.1107 61.2462 150.6644 -31.6555 -88.9802 88.6999 32.9362 -149.3836 62.3066 -178.0321 -60.5013 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 347.23926099999983 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6.933930 6.681406 6.406220 6.898751 4.230043 3.662069 1.792603 1.799439 0.000000 5.773419 5.623950 4.883459 5.907977 3.388250 5.413482 9.236037 4.389676 8.619400 5.980790 7.367140 8.123893 5.009558 8.560762 7.339845 2.161635 5.119767 9.987496 8.212936 1.105757 6.243186 10.811968 6.231203 7.407861 8.056926 9.106094 7.727404 7.714888 7.538851 2.539482 2.538743 4.102117 5.434258 10.706317 9.355048 9.250293 8.034940 8.259816 0.000000 5.184462 5.691793 4.367105 4.956250 2.661173 3.840771 7.624173 3.450937 7.189414 4.867263 6.259245 6.780356 3.769819 7.073494 6.452701 2.175420 3.486614 8.310876 7.074681 1.103426 4.509989 9.074616 4.978853 6.465321 7.020779 7.812953 6.324389 6.891667 6.845547 3.106940 2.528017 2.446748 4.007273 9.084086 7.667519 8.162616 6.855884 6.974219 1.789113 0.000000 5.720644 5.020696 4.233003 4.885660 2.666741 5.200911 8.775700 4.875593 7.982629 5.808224 7.325369 8.002712 5.061413 8.120896 6.289449 2.178305 5.091242 9.288079 7.031701 1.102875 5.938393 10.162211 5.734504 7.626867 7.901258 9.067062 7.716351 6.879485 6.393194 2.534527 3.108463 4.090241 5.738024 9.967810 8.509049 8.055677 6.681463 7.208060 1.795112 1.793216 0.000000 6.457946 8.136764 6.177942 5.479436 5.090469 2.675835 4.484877 4.708465 5.136451 4.874739 5.652272 5.098252 4.021927 4.731155 6.588453 5.839196 2.176245 4.756171 6.238268 5.429954 1.103218 5.049789 4.500593 6.273004 6.445952 6.050381 4.470552 7.077631 7.395701 6.876549 5.943130 2.539318 3.115482 5.767478 4.150970 7.239603 5.927361 5.626342 6.244453 4.459612 5.625069 0.000000 6.629560 9.000473 6.954155 6.351813 6.060809 2.672488 3.577726 4.627088 4.909585 4.831110 5.136837 4.230672 3.974449 4.105389 7.344511 6.714676 2.177849 4.183596 6.981317 6.492403 1.104021 4.239813 4.698365 5.619143 6.025077 4.984728 3.386734 7.599591 8.291544 7.797773 6.532354 3.113783 2.557122 5.248456 4.001435 7.909939 6.907207 6.155983 7.199081 5.480226 6.920460 1.790836 0.000000 7.346611 9.291826 7.349419 6.949564 6.091287 3.396722 5.345055 4.901785 6.424067 5.772539 6.387140 5.750438 4.590842 5.743276 8.150602 6.471879 2.165804 5.846461 7.926215 5.857174 1.105230 5.825572 5.697934 6.754783 7.341068 6.568813 4.854290 8.540827 8.969697 7.560681 6.392533 2.556749 2.551117 6.921614 5.491988 8.938491 7.678610 7.269793 6.418100 4.766237 6.226419 1.791326 1.792566 0.000000 8.765891 11.407455 9.468720 8.336141 9.354759 6.178680 2.680914 8.137934 4.674925 6.966329 6.368125 4.898696 7.126792 4.006816 8.513571 10.416976 6.642478 2.179072 7.554964 10.635192 5.810170 1.103328 6.575979 7.053780 6.647172 4.854136 4.834386 8.516821 9.554174 11.363293 10.210226 7.648480 6.881519 2.549882 3.115450 7.938651 7.754862 6.498366 11.499952 9.791150 10.970044 5.868314 4.797518 6.441876 0.000000 8.355672 10.755249 8.756728 7.630520 8.364299 5.186910 2.680144 7.342144 4.652737 6.488634 6.265030 4.892487 6.361689 3.991983 8.054444 9.384605 5.399556 2.178071 7.131496 9.396731 4.324676 1.103549 6.035828 6.991136 6.739596 5.210233 4.570095 8.248634 9.057659 10.375743 9.276168 6.330570 5.776533 3.114533 2.548268 7.704445 7.122831 6.142798 10.254885 8.494398 9.664398 4.291029 3.390549 4.875388 1.790136 0.000000 9.139189 11.296890 9.412307 8.063376 9.249632 6.458007 3.399437 8.653172 4.885612 7.384001 7.105612 5.796953 7.554671 4.584347 8.185109 10.433041 6.895488 2.164568 7.018559 10.546108 5.859408 1.105211 6.758349 7.954100 7.330829 6.013964 5.774921 8.394160 9.133241 11.344964 10.415755 7.760736 7.382876 2.550610 2.552017 7.360459 7.004303 6.075903 11.486647 9.731429 10.702664 5.596977 5.029731 6.472188 1.790548 1.790463 0.000000 0.2864926 0.1402562 0.1185683 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= 284 284 284 284 284 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 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= 18915 NPrTT= 91485 LenC2= 16052 LenP2D= 46570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.56D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 281 282 282 282 282 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -2096.97494714063 -2096.85675108957 0.118196051059 -2097.44867648758 -0.591925398016 -2097.25728822642 0.191388261163 -2097.59056417778 -0.333275951358 -2097.63217378870 -0.041609610924 -2097.63415764543 -0.001983856725 -2097.63478944974 -0.000631804315 -2097.63484294242 -0.000053492682 -2097.63484611762 -0.000003175199 -2097.63510760222 -0.000261484594 -2097.63510886201 -0.000001259794 -2097.63510846300 0.000000399014 -2097.63510957696 -0.000001113959 -2097.63510964916 -0.000000072200 -2097.63510965477 -0.000000005616 -2097.63510965518 -0.000000000407 -2097.63510965515 0.000000000025 -2097.63510965513 0.000000000029 -2097.63510966 19 2.091893947348e+03 -1.010667383942e+04 3.338635583797e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 402653184 MDV= 402475075 LenX= 402475075 LenY= 402388198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.44941829e+00 -1.46761473e+00 6.33169665e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 15 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004406839 0.009012901 -0.054635984 0.035517555 0.033041950 -0.016885888 0.017993709 0.016062981 -0.004649075 -0.024295201 -0.023371611 0.038691749 -0.021421027 -0.025641982 0.038585038 -0.012954444 0.016558847 0.002896956 -0.000911475 -0.018121675 -0.003698669 0.024883561 -0.026985479 -0.011713071 0.008507673 0.043578560 0.005553177 -0.007410764 -0.006190216 0.013303035 -0.005217828 0.004695540 -0.010275626 0.007352964 -0.006326578 0.004681725 -0.017879743 0.025285140 0.000899304 0.005111837 -0.038848063 -0.018639503 -0.017827224 0.027747161 -0.003209015 0.025132769 -0.019133806 -0.008511501 0.001023741 -0.029263588 0.015457232 -0.017694960 0.015895211 0.022398921 -0.000015457 -0.006745689 0.006656644 -0.005599342 0.000586907 0.007197922 -0.005782960 0.007556618 0.001891372 -0.000269630 -0.008968659 -0.002132029 -0.005556756 0.001866542 0.004238456 0.003706876 -0.002886089 -0.003400332 0.003192069 0.005315621 -0.000338447 -0.003705523 -0.001748459 -0.006006790 -0.004509287 -0.004336465 0.002759098 -0.005026307 0.000560379 -0.009454407 0.007013788 0.006911122 -0.002828214 0.007648251 0.006687135 -0.002442903 -0.002648510 -0.003775762 -0.009551713 0.008062326 -0.000916304 -0.001749884 0.003412309 -0.004281705 -0.006171186 0.000297303 0.007395416 -0.003219384 0.005282419 0.006051493 0.001244516 -0.003015766 0.005319780 -0.002611763 0.003541811 0.002316465 0.004851772 -0.005278026 -0.003976823 -0.000833871 0.004889337 -0.003365350 -0.003331460 -0.005054355 -0.004957974 -0.000935294 0.003192145 0.002497689 0.004946958 0.001834442 0.002843776 0.005419650 -0.006319646 -0.001594605 -0.001810574 0.001679152 -0.005919222 0.001752132 -0.005636751 -0.001359786 -0.003028246 0.002779005 -0.003525228 0.004795223 -0.002430898 0.004453883 0.003843948 0.054635984 0.013413985 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2097.68384687258 -2097.68385448179 -0.000007609217 -2097.68385419955 0.000000282239 -2097.68385453689 -0.000000337341 -2097.68385454277 -0.000000005878 -2097.68385454424 -0.000000001466 -2097.68385454445 -0.000000000209 -2097.68385454453 -0.000000000081 -2097.68385454 8 2.089846646117e+03 -1.000458974685e+04 3.289554390953e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 402653184 MDV= 402475075 LenX= 402475075 LenY= 402388198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74114 1.22719 0.97971 1.00694 1.08133 0.91570 1.79462 1.80493 1.79301 0.21210 0.21048 0.21264 0.64157 0.77469 0.61264 0.52009 0.81000 0.61544 0.74114 1.22721 0.97895 1.00905 1.08291 0.92582 1.79101 1.79714 1.80476 0.21300 0.21215 0.21096 0.59196 0.66791 0.76453 0.56506 0.72807 0.92040 0.74239 1.22708 0.95695 1.02423 1.01181 0.62211 1.82985 1.82872 1.82743 0.16420 0.16537 0.16632 0.56955 0.54382 0.51959 0.40829 0.39657 0.39250 1.13251 0.85929 0.94494 0.97033 1.13091 1.05794 1.18403 0.41494 0.31551 0.45952 1.13252 0.85929 0.94515 0.97019 1.16927 1.02659 1.17600 0.39912 0.32614 0.46240 1.13243 0.85923 0.95288 0.90121 1.20133 1.09680 1.11101 0.41103 0.30507 0.29535 1.13242 0.85924 0.95272 0.90080 1.11666 1.19627 1.09828 0.30674 0.40842 0.29422 1.13253 0.85914 0.97559 0.86099 1.04989 1.17029 1.15633 0.31106 0.32433 0.39699 1.13251 0.85917 0.97239 0.86585 1.15892 1.04600 1.17747 0.40684 0.23888 0.40224 1.17435 0.81396 0.70352 0.86395 0.81564 0.86325 0.92468 0.10967 0.16222 0.17681 1.17430 0.81420 0.72331 0.64947 0.82787 0.94577 0.88160 0.04565 0.16452 0.14201 1.17423 0.81415 0.72419 0.66907 0.88326 0.91889 0.88768 0.11847 0.18912 0.14436 1.17467 0.81389 0.80681 0.22123 0.76978 0.89050 0.76539 0.11993 0.00067 0.07088 1.17468 0.81398 0.80992 0.23956 0.76463 0.83527 0.82437 0.08701 0.07592 0.08546 1.17448 0.81425 0.75157 0.60045 0.91463 0.69054 0.95760 0.10968 0.04917 0.15419 1.17446 0.81423 0.74950 0.61470 0.81288 0.82293 0.93296 0.09998 0.06408 0.13416 1.17444 0.81419 0.75027 0.60523 0.95278 0.71916 0.90162 0.13394 0.06967 0.10260 1.17444 0.81422 0.75071 0.60333 0.89611 0.89361 0.78382 0.10862 0.11003 0.09634 1.17421 0.81434 0.72502 0.69398 0.88386 0.92883 0.90999 0.14643 0.21372 0.18858 1.17423 0.81434 0.72786 0.67854 0.92750 0.89468 0.89384 0.21928 0.16428 0.16164 1.17421 0.81436 0.72596 0.68544 0.89650 0.92942 0.89550 0.17158 0.21383 0.16843 1.17422 0.81436 0.72617 0.68274 0.89608 0.90316 0.92171 0.16980 0.17790 0.20545 0.50023 0.13214 0.51083 0.24752 0.50815 0.24441 0.50545 0.24162 0.50700 0.22872 0.51288 0.26548 0.51323 0.25145 0.51194 0.25921 0.51030 0.23359 0.51372 0.25709 0.51263 0.25970 0.51311 0.25789 0.51248 0.25487 0.50645 0.28819 0.50829 0.26355 0.50597 0.21685 0.50639 0.28103 0.51043 0.26428 0.50836 0.25800 0.50828 0.25524 0.50816 0.26344 0.50708 0.28048 0.50865 0.26045 0.50864 0.26320 0.50696 0.27862 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S S P O O O O O O 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 0.045787 -0.232037 0.603207 -0.469930 -0.466665 -0.266334 -0.265777 -0.237125 -0.260269 -0.608061 -0.368695 -0.523420 0.366240 0.289208 -0.216548 -0.219892 -0.223905 -0.231233 -0.678945 -0.656180 -0.675246 -0.671578 0.367632 0.241647 0.247432 0.252934 0.264284 0.221648 0.235321 0.228854 0.256117 0.229190 0.227665 0.229006 0.232649 0.205361 0.228168 0.277178 0.212583 0.225291 0.233641 0.236481 0.228402 0.212436 0.230903 0.228154 0.214422 0.00000 -2.26390223e+00 -1.08063075e+00 7.91531755e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7543 -2.7467 2.0119 6.6861 -152.0146 -150.0191 -153.5126 -9.5178 2.9692 -3.1610 -0.1658 1.8297 -1.6639 -9.5178 2.9692 -3.1610 -298.6118 -105.8890 38.2463 -89.1471 -91.7676 53.5578 -108.8337 -39.3700 48.1525 -5.6026 -7568.6991 -3457.1024 -1684.1254 -945.2374 204.8857 -592.6145 124.2798 313.7678 150.5349 -2054.8564 -1562.0640 -897.1659 57.8570 128.8426 -197.2745 0 -2097.6838545 7.866E-9 9.672E-6 -0.1232929,1.3603343,-1.2370415,-7.0762434,2.2075206,-2.3501605 C01 [X(C13H25O6P1S2)] -2.2639022 -1.0806307 0.7915318 @ -0.000013672 -0.000006561 -0.000026548 0.000004603 0.000015058 0.000002827 0.000005476 0.000006888 0.000016373 -0.000016102 0.000023947 -0.000016822 0.000017825 -0.000004806 -0.000004860 -0.000016390 -0.000017852 0.000025079 -0.000022962 -0.000001019 0.000006812 -0.000003805 0.000003313 0.000007290 -0.000002081 0.000010909 0.000014352 0.000004449 0.000015126 0.000033879 -0.000010405 -0.000005060 -0.000013422 -0.000012773 0.000001310 0.000001091 0.000022281 -0.000001647 -0.000034374 0.000018079 -0.000014717 -0.000017472 0.000010695 -0.000014282 -0.000004766 -0.000012050 0.000016061 0.000005096 0.000004003 0.000015352 0.000000813 0.000007350 -0.000018129 -0.000006285 -0.000014991 0.000008616 0.000000635 -0.000007594 0.000003987 0.000007733 0.000007529 0.000002810 -0.000004357 0.000000775 -0.000012302 0.000002228 0.000003169 -0.000002384 -0.000005531 0.000004775 -0.000001791 -0.000000318 -0.000005597 -0.000004325 -0.000002738 -0.000003573 -0.000007114 0.000005347 0.000005945 -0.000003053 0.000003503 -0.000006371 0.000000289 0.000000450 -0.000005787 0.000005215 0.000002331 0.000002230 0.000008809 -0.000002702 0.000000260 0.000004552 -0.000005096 0.000007179 -0.000003927 0.000000860 0.000005247 -0.000000705 -0.000001809 -0.000001625 -0.000003356 0.000000499 0.000000681 0.000001338 0.000003653 -0.000003608 -0.000000941 -0.000001308 -0.000003554 -0.000002618 0.000002960 -0.000004922 -0.000007347 0.000003873 0.000006738 0.000007923 -0.000004342 0.000006602 0.000003910 -0.000004782 0.000005370 0.000008889 -0.000002114 0.000005412 0.000000445 0.000001530 0.000000658 -0.000004240 0.000003420 0.000007347 -0.000003424 0.000000224 -0.000001226 -0.000008858 0.000001936 0.000003860 -0.000007180 0.000002620 0.000000554 -0.000007108 0.000002229 347.23926099999983 AuxInfo=1/0/N:22,21,18,17,11,12,10,14,13,9,8,7,6,1;19,20,15,16,4,5,3,2/E:;(1,2)(3,4)(5,6)/CRV:8.3,9.3,10.1,11.1,14.1;8.1/rA:47S1S1POOOOO1O1CCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;;;;s1;s10;s11;s6s8s10;s7s9s12;s4;s5;s6;s7;s15;s16;s17;s18;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000089189 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C13H25O6PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 347.23926099999983 0 1 AuxInfo=1/0/N:22,21,18,17,11,12,10,14,13,9,8,7,6,1;19,20,15,16,4,5,3,2/E:;(1,2)(3,4)(5,6)/CRV:8.3,9.3,10.1,11.1,14.1;8.1/rA:47S1S1POOOOO1O1CCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;;;;s1;s10;s11;s6s8s10;s7s9s12;s4;s5;s6;s7;s15;s16;s17;s18;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18383.inp" -scrdir="/scratch/" chk=000089189-Freq.chk nprocshared=4 mem=3GB #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 000089189 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 32 32 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 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 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000361 0.000083 0.104721 0.025133 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.022518e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2527.5049367202 294 664 294 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347.23926099999983 AuxInfo=1/0/N:22,21,18,17,11,12,10,14,13,9,8,7,6,1;19,20,15,16,4,5,3,2/E:;(1,2)(3,4)(5,6)/CRV:8.3,9.3,10.1,11.1,14.1;8.1/rA:47S1S1POOOOO1O1CCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;;;;s1;s10;s11;s6s8s10;s7s9s12;s4;s5;s6;s7;s15;s16;s17;s18;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.649011 0.000000 2.303744 2.062637 0.000000 3.188008 3.285810 1.732118 0.000000 3.204619 3.279467 1.733551 2.535818 0.000000 4.019010 6.475558 4.437634 4.193000 3.693821 0.000000 6.085821 8.847991 6.902244 5.935188 6.893316 3.863142 0.000000 3.186591 5.850304 4.138813 4.794062 3.432708 2.331291 5.696906 0.000000 4.570087 6.972067 5.216928 4.124473 5.690743 3.881135 2.326936 5.375711 0.000000 1.904978 5.058450 3.174025 3.221837 3.420692 2.377425 4.293916 2.500161 3.179673 0.000000 2.787811 6.263819 4.548642 4.481224 4.968481 3.217116 3.764525 3.366914 2.909607 1.554119 0.000000 4.231711 7.541692 5.680546 5.264808 5.851358 3.135901 2.397697 4.042615 2.479593 2.593878 1.544130 0.000000 2.849753 5.654665 3.719480 3.957761 3.211223 1.397049 4.607395 1.250484 4.164475 1.528083 2.562952 3.119577 0.000000 4.804396 7.633305 5.751023 4.883659 5.971255 3.398791 1.391205 4.937275 1.254586 3.125908 2.556973 1.522198 3.791990 0.000000 3.833812 3.664168 2.759040 1.498071 3.972054 5.340749 6.232725 6.012165 4.094458 4.029303 4.931302 5.696657 5.100704 5.125444 0.000000 3.761060 3.704315 2.755084 3.975133 1.498043 4.388620 7.947062 3.387400 6.930469 4.243973 5.704624 6.670395 3.704505 7.050548 5.344170 0.000000 5.248977 7.451636 5.492205 5.370675 4.355370 1.496198 4.732331 2.768868 5.227485 3.780079 4.547710 4.300903 2.461700 4.611674 6.636078 4.717429 0.000000 7.040535 9.378795 7.493526 6.241931 7.505942 4.801250 1.498576 6.861000 2.753167 5.326300 5.000503 3.791630 5.700872 2.453955 6.364402 8.703903 5.594020 0.000000 4.919071 5.143492 4.040160 2.413154 4.895170 5.461718 5.577612 6.662515 3.541647 4.565550 5.270502 5.637921 5.577961 4.691389 1.525195 6.367858 6.722531 5.383388 0.000000 5.112817 5.005344 4.032146 4.886707 2.413791 4.620477 8.361463 3.938051 7.660255 5.194202 6.653014 7.372587 4.312810 7.675487 6.340905 1.524925 4.488235 9.036246 7.147866 0.000000 6.421306 8.477334 6.481196 5.992928 5.376541 2.422960 4.404983 4.252246 5.333136 4.775966 5.391804 4.768034 3.725247 4.693531 7.139548 5.937161 1.525073 4.960580 6.904018 5.550719 0.000000 8.351342 10.752445 8.813228 7.594285 8.633944 5.619681 2.426421 7.738097 4.241498 6.546305 6.181963 4.807096 6.673095 3.721201 7.815487 9.749574 6.080945 1.524674 6.798793 9.907702 5.156343 0.000000 2.459798 4.943734 2.986377 2.462377 3.306021 2.443262 3.948970 3.298616 2.515496 1.101627 2.186948 2.840829 2.155397 2.789591 3.213129 4.449101 3.915710 4.721036 3.545448 5.310725 4.638992 6.030675 0.000000 2.970490 6.613193 5.032064 5.283989 5.388160 3.712291 4.560521 3.220819 3.985620 2.189413 1.105802 2.172754 2.815603 3.496006 5.804037 5.859306 4.844699 5.907130 6.290568 6.833462 5.854252 6.972073 3.097769 0.000000 2.849726 6.119978 4.605370 4.438153 5.377850 4.131122 4.112423 4.304117 2.757436 2.156897 1.104466 2.173917 3.487587 2.781451 4.551734 6.222155 5.538933 5.178728 4.903782 7.304613 6.305348 6.485259 2.491981 1.786685 0.000000 4.959257 8.377708 6.609771 6.228836 6.888173 4.185788 2.737383 4.885457 3.085751 3.535825 2.174344 1.107873 4.101982 2.137057 6.512054 7.654884 5.239897 4.123948 6.419444 8.399487 5.647453 5.005552 3.849951 2.465889 2.513042 0.000000 4.647929 7.936551 5.989483 5.661128 5.841839 2.619912 2.516609 3.623769 3.242823 2.887128 2.213003 1.103189 2.829738 2.141053 6.320494 6.525719 3.499915 3.972746 6.264444 7.036697 3.955363 4.726934 3.230072 2.557457 3.110003 1.768855 0.000000 3.333819 3.730812 2.911206 2.134881 4.365061 5.476248 6.147470 5.914061 3.896180 3.743011 4.398938 5.314721 5.035707 4.908003 1.107803 5.616598 6.873953 6.439367 2.190082 6.778413 7.492876 7.940193 3.112129 5.205295 3.835288 6.010543 6.065205 0.000000 4.479858 3.300107 3.030534 2.122177 4.303855 6.256647 7.321807 6.771200 5.185505 4.969738 5.937291 6.779489 5.966756 6.230355 1.105670 5.579686 7.476532 7.390099 2.201607 6.576469 8.002416 8.824392 4.224958 6.745962 5.533082 7.589986 7.388153 1.804414 0.000000 4.108793 3.133918 2.871495 4.303906 2.131779 5.424651 8.851397 4.325378 7.639644 4.978496 6.409405 7.505094 4.656548 7.872877 5.517892 1.107178 5.821628 9.575654 6.698431 2.191697 7.025124 10.688585 5.162808 6.535971 6.795080 8.457897 7.457392 5.770665 5.551683 0.000000 3.313259 4.134947 3.065915 4.379558 2.121147 4.117349 7.691950 2.592574 6.791325 3.822275 5.139975 6.165733 3.183642 6.769287 5.700479 1.105826 4.464792 8.613311 6.737811 2.192061 5.847521 9.641555 4.293096 5.115754 5.733162 7.077791 5.984424 5.781710 6.068209 1.812670 0.000000 5.286355 7.024139 5.189442 5.250969 3.797977 2.113654 5.698909 2.785012 5.910643 4.126163 5.158826 5.166400 2.745765 5.459264 6.641731 3.965154 1.105269 6.472386 6.872216 3.499183 2.200126 7.015717 4.247706 5.423459 6.106006 6.151613 4.459236 6.973260 7.359652 5.065534 3.842406 0.000000 5.506588 8.017911 6.103920 6.171944 5.030176 2.124376 5.039146 2.643642 5.738825 4.090745 4.606199 4.332935 2.685939 4.950424 7.411271 5.166716 1.105201 6.087361 7.574562 4.983851 2.204363 6.477931 4.475842 4.665311 5.679240 5.126411 3.390021 7.521927 8.277039 6.257968 4.699221 1.791245 0.000000 7.254076 9.536421 7.765701 6.456651 8.008210 5.577554 2.121828 7.500501 2.713708 5.690208 5.218970 4.113591 6.311527 2.718305 6.324017 9.266873 6.521512 1.105078 5.266656 9.731829 6.001883 2.200771 5.053509 6.151249 5.167545 4.276531 4.542786 6.301311 7.327153 10.067354 9.176514 7.376613 7.002682 0.000000 6.751853 8.745786 6.879450 5.515997 6.824492 4.452344 2.119951 6.626907 2.675772 5.093191 5.091470 4.104775 5.431290 2.695723 5.691869 8.088109 5.248243 1.104800 4.640486 8.359601 4.577381 2.201348 4.326779 6.077833 5.285162 4.675415 4.258581 5.934560 6.667868 8.936983 8.123269 5.997681 5.918273 1.790587 0.000000 5.662420 5.718995 4.892584 3.386260 5.911014 6.478506 6.144994 7.649005 4.051990 5.431567 5.948439 6.294859 6.560104 5.283237 2.159988 7.360190 7.770892 5.819782 1.106350 8.195913 7.907932 7.236508 4.459148 6.962525 5.414748 6.952254 7.026774 2.552059 2.527321 7.611122 7.719481 7.961317 8.597819 5.502394 5.160773 0.000000 5.562924 5.423199 4.332357 2.635173 4.880516 5.592501 5.940382 6.952017 4.180595 5.114673 5.984521 6.246422 5.889019 5.232134 2.173499 6.367295 6.687357 5.593503 1.103403 6.944343 6.728068 6.886571 4.051746 7.008414 5.767196 7.106163 6.730281 3.103866 2.556698 6.712692 6.881242 6.741607 7.637644 5.604799 4.693417 1.791350 0.000000 4.718175 5.697223 4.280192 2.690966 4.989929 4.793233 4.488047 6.187078 2.470942 3.993586 4.510500 4.676862 5.016717 3.627127 2.176263 6.450903 6.097819 4.332487 1.102442 7.197885 6.211361 5.782181 2.946535 5.583650 4.194977 5.435869 5.315901 2.510664 3.113273 6.933930 6.681406 6.406220 6.898751 4.230043 3.662068 1.792604 1.799440 0.000000 5.773420 5.623950 4.883460 5.907977 3.388250 5.413482 9.236037 4.389676 8.619400 5.980790 7.367140 8.123893 5.009559 8.560763 7.339846 2.161635 5.119767 9.987496 8.212936 1.105757 6.243186 10.811968 6.231203 7.407861 8.056926 9.106095 7.727405 7.714888 7.538851 2.539482 2.538743 4.102117 5.434258 10.706318 9.355048 9.250293 8.034940 8.259816 0.000000 5.184462 5.691793 4.367105 4.956249 2.661172 3.840771 7.624173 3.450938 7.189414 4.867262 6.259245 6.780356 3.769819 7.073494 6.452701 2.175420 3.486614 8.310876 7.074681 1.103426 4.509989 9.074616 4.978853 6.465321 7.020779 7.812953 6.324389 6.891667 6.845547 3.106940 2.528017 2.446748 4.007273 9.084086 7.667519 8.162616 6.855884 6.974219 1.789113 0.000000 5.720644 5.020695 4.233004 4.885660 2.666741 5.200911 8.775699 4.875593 7.982628 5.808224 7.325369 8.002712 5.061413 8.120896 6.289449 2.178305 5.091242 9.288079 7.031700 1.102875 5.938393 10.162211 5.734504 7.626867 7.901258 9.067062 7.716351 6.879485 6.393193 2.534527 3.108463 4.090240 5.738024 9.967810 8.509049 8.055677 6.681463 7.208060 1.795112 1.793216 0.000000 6.457945 8.136763 6.177942 5.479435 5.090470 2.675835 4.484877 4.708466 5.136451 4.874739 5.652272 5.098252 4.021928 4.731155 6.588453 5.839196 2.176245 4.756171 6.238267 5.429954 1.103218 5.049788 4.500593 6.273003 6.445952 6.050381 4.470553 7.077630 7.395701 6.876550 5.943130 2.539318 3.115483 5.767478 4.150969 7.239603 5.927360 5.626341 6.244453 4.459612 5.625069 0.000000 6.629559 9.000471 6.954155 6.351812 6.060808 2.672488 3.577726 4.627088 4.909584 4.831110 5.136836 4.230671 3.974449 4.105389 7.344510 6.714675 2.177848 4.183596 6.981317 6.492402 1.104021 4.239813 4.698365 5.619142 6.025077 4.984728 3.386734 7.599590 8.291544 7.797773 6.532354 3.113782 2.557122 5.248457 4.001435 7.909939 6.907206 6.155982 7.199081 5.480226 6.920459 1.790835 0.000000 7.346611 9.291826 7.349420 6.949564 6.091288 3.396722 5.345055 4.901785 6.424066 5.772538 6.387140 5.750438 4.590842 5.743276 8.150603 6.471880 2.165804 5.846460 7.926215 5.857175 1.105230 5.825571 5.697934 6.754783 7.341068 6.568813 4.854290 8.540828 8.969698 7.560682 6.392534 2.556750 2.551117 6.921614 5.491987 8.938492 7.678610 7.269793 6.418101 4.766238 6.226419 1.791327 1.792566 0.000000 8.765890 11.407454 9.468720 8.336141 9.354759 6.178681 2.680914 8.137934 4.674926 6.966329 6.368125 4.898697 7.126793 4.006816 8.513571 10.416976 6.642478 2.179072 7.554964 10.635192 5.810169 1.103328 6.575980 7.053780 6.647173 4.854135 4.834386 8.516821 9.554174 11.363293 10.210226 7.648480 6.881519 2.549883 3.115451 7.938652 7.754862 6.498366 11.499952 9.791150 10.970044 5.868313 4.797518 6.441875 0.000000 8.355672 10.755249 8.756728 7.630520 8.364299 5.186911 2.680144 7.342144 4.652737 6.488635 6.265030 4.892487 6.361689 3.991983 8.054444 9.384605 5.399555 2.178070 7.131496 9.396732 4.324676 1.103549 6.035828 6.991136 6.739596 5.210233 4.570095 8.248634 9.057659 10.375743 9.276169 6.330570 5.776533 3.114534 2.548269 7.704446 7.122831 6.142798 10.254885 8.494398 9.664398 4.291029 3.390550 4.875388 1.790136 0.000000 9.139188 11.296889 9.412307 8.063376 9.249633 6.458008 3.399437 8.653172 4.885612 7.384001 7.105612 5.796953 7.554671 4.584347 8.185109 10.433041 6.895487 2.164568 7.018559 10.546108 5.859408 1.105211 6.758349 7.954100 7.330829 6.013963 5.774922 8.394160 9.133242 11.344965 10.415755 7.760736 7.382876 2.550611 2.552018 7.360460 7.004303 6.075903 11.486647 9.731429 10.702664 5.596977 5.029731 6.472188 1.790547 1.790463 0.000000 C13H25O6PS2 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 0 347.23926099999983 AuxInfo=1/0/N:22,21,18,17,11,12,10,14,13,9,8,7,6,1;19,20,15,16,4,5,3,2/E:;(1,2)(3,4)(5,6)/CRV:8.3,9.3,10.1,11.1,14.1;8.1/rA:47S1S1POOOOO1O1CCCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;;;;s1;s10;s11;s6s8s10;s7s9s12;s4;s5;s6;s7;s15;s16;s17;s18;s10;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2864926 0.1402562 0.1185683 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= 18915 NPrTT= 91485 LenC2= 16052 LenP2D= 46570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.56D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 282 282 282 282 282 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -2097.03394025993 -2096.37468913775 0.659251122175 -2097.30131710545 -0.926627967699 -2097.17732026519 0.123996840259 -2097.61938040423 -0.442060139032 -2097.66841608508 -0.049035680849 -2097.68046253561 -0.012046450533 -2097.68315877240 -0.002696236787 -2097.68350909992 -0.000350327527 -2097.68352371109 -0.000014611171 -2097.68352857780 -0.000004866704 -2097.68387474445 -0.000346166648 -2097.68387480467 -0.000000060224 -2097.68387478068 0.000000023988 -2097.68387651570 -0.000001735017 -2097.68387663808 -0.000000122378 -2097.68387664052 -0.000000002447 -2097.68387664145 -0.000000000925 -2097.68387664146 -0.000000000011 -2097.68387664153 -0.000000000074 -2097.68387664 20 2.089846262553e+03 -1.000458886457e+04 3.289553788656e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 402653184 MDV= 402474587 LenX= 402474587 LenY= 402387710 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652416 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 4.65D+02 6.90D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 3.26D+02 3.62D+00. 141 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 1.41D+00 2.24D-01. 141 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 6.40D-04 2.52D-03. 82 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 7.61D-08 2.11D-05. 7 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 8.49D-12 3.13D-07. 3 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 1.98D-15 4.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 656 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.136 -15.761 217.802 2.645 1.743 191.523 499.636 -62.593 365.821 -0.628 15.800 374.803 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7562.400S 2017-06-17T15:33:08.000+02:00 -88.09769 -88.06100 -76.48983 -18.81353 -18.81114 -18.79657 -18.79543 -18.77009 -18.76672 -10.03784 -10.03492 -9.96471 -9.96296 -9.95462 -9.95377 -9.95135 -9.92764 -9.92546 -9.90396 -9.90126 -9.89145 -9.88387 -7.69783 -7.66155 -6.46039 -5.72103 -5.71703 -5.70691 -5.68799 -5.67439 -5.67380 -4.67710 -4.67644 -4.67571 -1.01596 -1.01248 -0.95934 -0.93820 -0.93564 -0.92726 -0.76661 -0.72547 -0.71280 -0.70771 -0.69166 -0.68024 -0.66608 -0.62864 -0.61011 -0.57996 -0.57409 -0.55470 -0.55074 -0.51820 -0.51101 -0.50133 -0.47449 -0.45369 -0.45300 -0.44502 -0.44076 -0.43428 -0.42395 -0.42179 -0.41777 -0.41178 -0.40262 -0.39374 -0.38089 -0.37235 -0.36559 -0.36404 -0.36174 -0.36043 -0.35785 -0.35610 -0.34722 -0.34045 -0.33440 -0.33318 -0.33223 -0.32809 -0.32218 -0.31550 -0.31104 -0.31064 -0.30546 -0.30209 -0.30045 -0.28455 -0.26544 -0.26235 -0.24763 -0.24468 -0.23845 -0.23159 -0.22463 -0.20995 -0.20829 -0.09889 -0.06047 -0.05493 -0.02935 -0.02548 -0.01052 0.02786 0.04444 0.05596 0.06402 0.06931 0.08247 0.08662 0.08866 0.09313 0.10138 0.10417 0.11375 0.11847 0.12177 0.12868 0.13437 0.13847 0.13994 0.14734 0.15043 0.15122 0.15843 0.16149 0.16501 0.16739 0.17124 0.17262 0.17727 0.17740 0.18147 0.18505 0.18686 0.18956 0.19066 0.19210 0.19446 0.20585 0.20705 0.21304 0.22039 0.23484 0.24083 0.24859 0.25491 0.26232 0.26347 0.26889 0.27533 0.27963 0.28036 0.28646 0.29220 0.29497 0.30017 0.30558 0.30978 0.31248 0.31532 0.32983 0.33676 0.34403 0.34536 0.35262 0.36243 0.37155 0.38551 0.40090 0.41048 0.41438 0.42582 0.43098 0.43574 0.44793 0.45185 0.45638 0.46293 0.47799 0.48188 0.49741 0.50072 0.51570 0.52583 0.53122 0.54405 0.56095 0.57602 0.57840 0.60077 0.61354 0.62666 0.64118 0.65896 0.66685 0.68655 0.72233 0.73157 0.74397 0.76204 0.76824 0.78243 0.79522 0.80418 0.82204 0.83260 0.83511 0.85328 0.85577 0.86137 0.88321 0.89078 0.89448 0.90216 0.91477 0.92259 0.93602 0.94565 0.95632 0.97467 0.98396 0.99450 1.00357 1.01611 1.01898 1.03359 1.04701 1.05143 1.06284 1.06576 1.07325 1.07741 1.08503 1.08928 1.10044 1.10190 1.11847 1.13006 1.14134 1.15557 1.16777 1.21102 1.24860 1.25247 1.27092 1.27923 1.29638 1.30128 1.31216 1.37280 1.43066 1.56990 1.63868 1.67083 1.71745 1.75677 1.76531 4.63079 4.64983 4.77070 5.11883 5.13903 5.14515 5.15479 5.21108 5.24983 6.27481 7.28764 7.41204 22.38044 22.40555 22.48277 22.48315 22.48906 22.49752 22.57780 22.60633 22.61393 22.62907 22.63010 22.64342 22.65930 41.42970 41.49514 41.50118 41.51417 41.55176 41.55945 166.64043 191.47445 191.64713 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S S P O O O O O O 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 0.045896 -0.232006 0.602847 -0.469908 -0.466517 -0.266244 -0.265807 -0.237041 -0.260260 -0.608222 -0.368670 -0.523495 0.366173 0.289231 -0.216567 -0.219960 -0.223944 -0.231127 -0.678975 -0.656208 -0.675272 -0.671671 0.367726 0.241656 0.247445 0.252935 0.264307 0.221669 0.235307 0.228861 0.256123 0.229199 0.227717 0.229008 0.232621 0.205370 0.228182 0.277198 0.212583 0.225311 0.233634 0.236489 0.228424 0.212451 0.230921 0.228168 0.214443 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S S P O O O O O O C C C C C C C C C C C C C 0.045896 -0.232006 0.602847 -0.469908 -0.466517 -0.266244 -0.265807 -0.237041 -0.260260 -0.240496 0.120431 -0.006254 0.366173 0.289231 0.240409 0.265024 0.232972 0.230502 0.031775 0.015319 0.002092 0.001861 0.00000 -2.50925133e+00 5.81978466e-01 -5.33967625e-01 2.81135557e+02 -1.57606568e+01 2.17801572e+02 2.64503412e+00 1.74305994e+00 1.91523297e+02 -2.8633 -0.0007 0.0004 0.0011 6.5961 11.2338 13.8549 19.0034 26.2112 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7947 17.7738 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