Gaussian 09 GINC-KIMIK2035 CBGUSER 000132933 EM64L-G09RevD.01 9-Jul-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 368.27869999999973 0 1 AuxInfo=1/0/N:25,24,22,23,20,16,18,19,14,13,26,21,17,11,15,12,9,27,10,8,7,5,6,3,4,2,1/E:(3,4)(7,8)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1,24.1,25.1/rA:45SOO1O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s7;s8s9;s10;s1;s9;s11;s2s13s14;s11;s8;s12;s12;s16s17;;s18s21;s19s21;s17;s21;s2;s5s6s26;s7;s13;s14;s16;s18;s19;s20;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29769.inp" -scrdir="/scratch/" chk=000132933.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 000132933 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 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 21 21 21 22 23 24 24 24 25 25 25 26 26 26 3 4 7 12 15 26 27 45 27 9 28 10 17 10 13 11 14 16 18 19 15 29 15 30 20 31 20 24 22 32 23 33 34 22 23 25 35 36 37 38 39 40 41 42 27 43 44 1.451 1.4503 1.7203 1.77 1.3599 1.4272 1.3568 0.981 1.2219 1.4329 1.0287 1.3465 1.3527 1.3922 1.3971 1.4107 1.4051 1.4015 1.3829 1.383 1.3894 1.0861 1.3919 1.0883 1.3874 1.0876 1.3801 1.4921 1.3949 1.0855 1.3949 1.0853 1.0844 1.3947 1.395 1.4913 1.0869 1.0867 1.0951 1.0946 1.0945 1.0946 1.0954 1.0954 1.5036 1.0974 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 15 27 1 1 9 10 7 7 10 8 8 9 10 10 14 1 1 18 9 9 15 11 11 15 2 2 13 11 11 20 8 8 20 12 12 22 12 12 23 16 16 17 22 22 23 18 18 21 19 19 21 17 17 17 37 37 38 21 21 21 40 40 41 2 2 2 27 27 43 5 5 6 1 1 1 1 1 1 2 5 7 7 7 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 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 4 7 12 7 12 12 26 45 9 28 28 17 10 13 13 9 11 11 14 16 16 18 19 19 15 29 29 15 30 30 13 14 14 20 31 31 20 24 24 22 32 32 23 33 33 17 34 34 23 25 25 21 35 35 21 36 36 37 38 39 38 39 39 40 41 42 41 42 42 27 43 44 43 44 44 6 26 26 119.7878 108.853 106.8287 110.1195 107.7724 101.9459 117.1172 111.9125 118.656 115.5468 114.2511 118.2232 120.2228 118.1606 121.6166 120.0961 121.8456 118.0583 120.3365 118.0809 121.5826 119.1552 119.1249 121.7198 120.0185 118.9063 120.9988 120.3979 120.2854 119.3167 120.2475 120.1803 119.5722 120.2037 120.7068 119.0895 124.1123 116.4871 119.4006 119.1443 121.9703 118.8826 119.1432 122.0602 118.7964 117.5343 120.5722 121.8935 120.0028 120.0076 119.9896 119.9957 119.317 120.6867 119.9941 119.3122 120.6935 111.0405 110.352 110.3741 107.9202 107.9595 109.1156 110.0501 111.1444 111.1616 108.6946 108.6952 106.9943 109.7919 111.5542 109.0559 106.2915 108.7297 111.3474 123.9853 110.1996 125.815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 12 12 3 3 4 4 7 7 26 26 15 15 15 45 45 1 1 28 28 17 17 10 10 7 7 13 13 7 7 10 10 8 8 9 9 10 10 16 16 10 10 14 14 1 1 19 19 1 1 18 18 9 9 29 29 11 11 30 30 11 11 31 31 8 8 24 24 8 8 8 20 20 20 12 12 32 32 12 12 33 33 23 23 25 25 22 22 25 25 22 22 22 23 23 23 2 2 43 43 44 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 7 7 7 7 7 7 12 12 12 12 12 12 15 15 26 26 26 27 27 9 9 9 9 10 10 17 17 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 24 24 24 24 24 24 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 25 25 25 25 25 25 27 27 27 27 27 27 9 28 9 28 9 28 18 19 18 19 18 19 13 14 27 43 44 6 26 10 13 10 13 9 11 20 24 8 11 8 11 15 29 15 29 14 16 14 16 15 30 15 30 20 31 20 31 22 32 22 32 23 33 23 33 2 14 2 14 2 13 2 13 17 34 17 34 16 34 16 34 37 38 39 37 38 39 21 35 21 35 21 36 21 36 18 35 18 35 19 36 19 36 40 41 42 40 41 42 5 6 5 6 5 6 165.6378 24.3777 -61.1929 157.547 52.9978 -88.2623 -24.1526 155.8416 -154.0921 25.9022 89.9934 -90.0123 -29.9725 149.991 -149.3284 -31.767 91.636 -0.0223 -179.9626 -113.308 66.7483 28.4305 -151.5132 179.9961 0.0077 -0.0046 -179.9872 0.0623 -179.9488 -179.996 -0.0071 179.9483 3.0945 0.0054 -176.8483 179.9905 -0.0086 0.0018 -179.9973 0.0051 -179.9699 -179.9958 0.0292 0.0062 179.982 -179.9929 -0.0171 179.9873 -0.6245 -0.0068 179.3814 -179.9778 -0.1379 0.0163 179.8562 179.9655 0.0017 -3.2478 176.7885 -179.9706 -0.0068 0.0045 179.9684 -0.0032 179.9814 -179.9794 0.0053 0.0024 -179.9821 179.9845 0.0001 0.1141 119.7388 -119.5741 -179.8693 -60.2447 60.4424 0.0034 179.7402 -179.4039 0.3329 -0.0223 -179.9006 -179.8675 0.2542 -0.0096 -179.7429 -179.9384 0.3284 0.0192 179.8958 179.948 -0.1754 -89.9303 30.5329 149.5945 90.1409 -149.3959 -30.3343 178.6045 -1.3345 57.8105 -122.1284 -62.1597 117.9014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 270 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 45 45 45 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= 20503 NPrTT= 104816 LenC2= 17443 LenP2D= 53507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 2.54D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00263 0.00348 0.00429 0.00872 0.00886 0.01256 0.01627 0.01698 0.01741 0.01829 0.01928 0.01991 0.02057 0.02071 0.02124 0.02145 0.02155 0.02157 0.02160 0.02164 0.02172 0.02188 0.02226 0.02237 0.02242 0.02249 0.02252 0.02300 0.02323 0.02348 0.02482 0.02559 0.04230 0.06740 0.07159 0.07307 0.07314 0.07375 0.07689 0.09238 0.09502 0.10310 0.11090 0.13571 0.14359 0.14679 0.15730 0.15879 0.15960 0.15996 0.16000 0.16000 0.16000 0.16001 0.16002 0.16002 0.16025 0.16052 0.16071 0.16119 0.16144 0.19497 0.21340 0.22003 0.22258 0.22491 0.22667 0.23310 0.23621 0.23821 0.24063 0.24541 0.24823 0.24991 0.25000 0.25005 0.25029 0.25071 0.25219 0.25467 0.26513 0.28918 0.31900 0.33255 0.33611 0.34007 0.34150 0.34200 0.34221 0.34253 0.34275 0.34292 0.34312 0.34587 0.35031 0.35112 0.35176 0.35200 0.35339 0.35370 0.35439 0.35468 0.39428 0.41240 0.42088 0.42328 0.42479 0.43148 0.43710 0.43878 0.44829 0.45805 0.46451 0.46473 0.46714 0.47090 0.47817 0.47934 0.48340 0.49166 0.51230 0.52375 0.53305 0.55110 0.55222 0.59443 0.94353 0.95827 RFO step: Lambda=-1.95340212D-08. 1 2 3 0.00137447 0.00000123 0.00000000 0.00000079 0.00000002 0.00000002 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 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 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 3.06213 3.07433 3.65012 3.57574 2.65537 2.75011 2.65256 1.88041 2.34642 2.66142 1.97128 2.61558 2.55087 2.73282 2.65870 2.72684 2.69013 2.71582 2.65415 2.65339 2.69432 2.06330 2.65399 2.06787 2.63257 2.07105 2.72413 2.85941 2.66763 2.06904 2.66916 2.06807 2.06932 2.68547 2.68412 2.86763 2.07122 2.07111 2.08031 2.09053 2.09085 2.09248 2.08568 2.08553 2.87615 2.09595 2.09399 2.14965 1.81121 1.88342 1.84008 1.87278 1.89450 2.05016 1.91391 2.04819 1.85452 1.92514 2.07450 2.06148 2.12262 2.09787 2.04949 2.15618 2.07740 2.09389 2.02855 2.16072 2.05810 2.06872 2.15632 2.08690 2.06194 2.13434 2.08715 2.11580 2.08023 2.14959 2.01126 2.12228 2.09033 2.08367 2.10918 2.11782 2.06035 2.10501 2.05298 2.10373 2.12597 2.05281 2.10397 2.12597 2.09890 2.10875 2.07554 2.07229 2.10454 2.10632 2.11594 2.08152 2.08571 2.11592 2.08046 2.08678 1.91930 1.94123 1.93894 1.89886 1.89503 1.86900 1.93320 1.94704 1.94797 1.87243 1.87227 1.88751 1.87923 1.95223 1.95086 1.89675 1.90039 1.88329 2.15523 1.88458 2.24335 -3.14071 0.98000 -0.85972 -3.02220 1.14235 -1.02013 -0.36753 2.76441 -2.71775 0.41419 1.58484 -1.56641 -0.00488 -3.13488 -3.08423 -1.00149 1.11255 0.01080 -3.12218 -2.13395 1.06068 -0.00759 -3.09614 -3.11913 0.00584 0.00638 -3.13718 0.05657 -3.06918 -3.13728 0.02015 3.10361 -0.03535 0.01614 -3.12281 3.12028 -0.01348 -0.03819 3.11124 0.01964 -3.12704 -3.13042 0.00609 0.00900 -3.13022 -3.12442 0.01954 3.13632 0.02801 0.00490 -3.10340 -3.14020 -0.02984 -0.00885 3.10151 3.11811 -0.03579 -0.02624 3.10305 -3.13533 0.01765 0.01124 -3.11896 0.00213 -3.13947 3.14132 -0.00028 -0.01044 3.13115 3.13316 -0.00843 0.02472 2.12938 -2.07366 -3.11883 -1.01416 1.06598 0.00761 -3.12810 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0.00127 0.00134 0.00002 -0.00005 -0.00004 -0.00003 -0.00003 -0.00004 -0.00004 -0.00001 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 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 -0.00002 0.00002 -0.00001 -0.00003 0.00003 -0.00001 -0.00005 0.00004 0.00002 0.00001 -0.00006 -0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00001 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 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00002 -0.00004 0.00003 -0.00001 0.00005 -0.00002 -0.00003 -0.00001 0.00002 -0.00005 -0.00002 -0.00002 0.00001 0.00020 0.00021 0.00021 0.00022 0.00024 0.00025 -0.00008 -0.00017 0.00022 0.00017 0.00018 0.00013 0.00026 0.00002 0.00010 0.00000 0.00007 -0.00006 -0.00001 0.00007 -0.00018 0.00002 -0.00003 -0.00006 -0.00010 -0.00003 -0.00007 0.00004 0.00000 0.00004 0.00000 0.00008 0.00004 0.00000 0.00001 0.00004 0.00005 -0.00005 0.00003 -0.00009 -0.00001 -0.00006 -0.00001 -0.00007 -0.00002 0.00004 -0.00001 0.00005 0.00000 -0.00006 0.00004 -0.00002 0.00008 0.00003 -0.00006 0.00002 -0.00007 0.00011 0.00010 0.00003 0.00002 -0.00013 -0.00012 0.00013 0.00014 0.00029 0.00029 0.00029 0.00004 0.00004 0.00004 0.00005 0.00006 0.00000 0.00001 -0.00001 -0.00004 0.00004 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00002 0.00000 0.00003 -0.00022 -0.00023 -0.00022 -0.00023 -0.00024 -0.00023 0.00100 0.00114 0.00100 0.00114 0.00102 0.00116 0.00003 -0.00003 0.00027 0.00013 -0.00006 -0.00007 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00004 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00004 -0.00002 0.00001 0.00014 -0.00013 -0.00012 0.00016 -0.00008 0.00006 -0.00001 -0.00006 0.00003 -0.00006 0.00003 -0.00002 0.00005 -0.00003 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00007 0.00003 0.00004 0.00002 -0.00002 0.00000 -0.00001 0.00005 -0.00004 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00007 0.00010 -0.00001 0.00012 -0.00011 0.00000 -0.00005 0.00005 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00010 -0.00007 0.00004 -0.00004 0.00004 -0.00001 -0.00003 0.00027 0.00036 0.00029 0.00038 0.00038 0.00047 0.00159 0.00169 0.00156 0.00166 0.00166 0.00176 -0.00074 -0.00068 0.00087 0.00077 0.00077 0.00032 0.00051 -0.00007 -0.00003 -0.00012 -0.00008 0.00000 0.00006 0.00012 -0.00003 0.00013 0.00008 0.00010 0.00004 -0.00003 -0.00007 0.00001 -0.00003 -0.00014 -0.00014 -0.00008 -0.00008 0.00007 0.00001 0.00007 0.00001 0.00005 0.00013 0.00005 0.00013 0.00002 -0.00002 -0.00008 -0.00013 -0.00005 -0.00011 0.00005 -0.00001 0.00005 -0.00002 0.00009 0.00002 -0.00008 -0.00002 -0.00002 0.00004 0.00011 0.00017 0.00003 0.00009 -0.00020 -0.00026 -0.00005 -0.00011 0.00053 0.00053 0.00054 0.00038 0.00038 0.00040 0.00005 0.00006 0.00009 0.00011 0.00002 0.00001 0.00007 0.00006 0.00001 0.00000 0.00002 0.00000 -0.00005 -0.00004 -0.00005 -0.00004 -0.00040 -0.00039 -0.00043 -0.00040 -0.00039 -0.00042 0.00215 0.00236 0.00223 0.00244 0.00229 0.00250 3.06216 3.07429 3.65039 3.57587 2.65531 2.75003 2.65256 1.88040 2.34641 2.66142 1.97131 2.61557 2.55086 2.73284 2.65872 2.72688 2.69013 2.71581 2.65414 2.65338 2.69429 2.06331 2.65403 2.06787 2.63259 2.07105 2.72410 2.85942 2.66764 2.06904 2.66918 2.06806 2.06932 2.68546 2.68413 2.86766 2.07121 2.07111 2.08032 2.09052 2.09085 2.09247 2.08569 2.08553 2.87618 2.09599 2.09397 2.14966 1.81135 1.88329 1.83996 1.87294 1.89442 2.05021 1.91390 2.04813 1.85455 1.92508 2.07453 2.06145 2.12267 2.09784 2.04951 2.15615 2.07742 2.09388 2.02855 2.16073 2.05803 2.06876 2.15636 2.08692 2.06192 2.13434 2.08713 2.11584 2.08020 2.14957 2.01127 2.12229 2.09033 2.08369 2.10916 2.11781 2.06036 2.10501 2.05296 2.10366 2.12607 2.05280 2.10409 2.12586 2.09890 2.10870 2.07559 2.07231 2.10452 2.10633 2.11594 2.08152 2.08571 2.11590 2.08046 2.08680 1.91931 1.94119 1.93896 1.89887 1.89500 1.86902 1.93322 1.94702 1.94797 1.87244 1.87228 1.88750 1.87922 1.95220 1.95096 1.89668 1.90043 1.88325 2.15526 1.88457 2.24332 -3.14044 0.98036 -0.85942 -3.02181 1.14274 -1.01965 -0.36594 2.76610 -2.71618 0.41586 1.58650 -1.56465 -0.00563 -3.13556 -3.08336 -1.00072 1.11332 0.01112 -3.12167 -2.13402 1.06065 -0.00771 -3.09622 -3.11914 0.00590 0.00649 -3.13721 0.05670 -3.06911 -3.13718 0.02019 3.10358 -0.03542 0.01615 -3.12285 3.12014 -0.01362 -0.03826 3.11116 0.01970 -3.12704 -3.13035 0.00610 0.00905 -3.13009 -3.12437 0.01967 3.13634 0.02799 0.00482 -3.10353 -3.14026 -0.02996 -0.00880 3.10150 3.11816 -0.03582 -0.02615 3.10307 -3.13542 0.01763 0.01122 -3.11892 0.00224 -3.13930 3.14135 -0.00019 -0.01064 3.13089 3.13311 -0.00853 0.02524 2.12990 -2.07312 -3.11845 -1.01379 1.06638 0.00766 -3.12804 3.11555 -0.02015 0.00041 3.13452 -3.10947 0.02463 -0.01551 3.12017 3.11790 -0.02960 0.01134 -3.12274 -3.12207 0.02704 -1.56104 0.52347 2.63721 1.57221 -2.62646 -0.51272 -3.05491 0.09607 1.11060 -2.02161 -0.93655 2.21442 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000007 0.007712 0.001374 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.691487e-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 1 1 1 1 2 2 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 21 21 21 22 23 24 24 24 25 25 25 26 26 26 3 4 7 12 15 26 27 45 27 9 28 10 17 10 13 11 14 16 18 19 15 29 15 30 20 31 20 24 22 32 23 33 34 22 23 25 35 36 37 38 39 40 41 42 27 43 44 1.6204 1.6269 1.9316 1.8922 1.4052 1.4553 1.4037 0.9951 1.2417 1.4084 1.0432 1.3841 1.3499 1.4461 1.4069 1.443 1.4236 1.4371 1.4045 1.4041 1.4258 1.0919 1.4044 1.0943 1.3931 1.096 1.4415 1.5131 1.4116 1.0949 1.4125 1.0944 1.095 1.4211 1.4204 1.5175 1.096 1.096 1.1009 1.1063 1.1064 1.1073 1.1037 1.1036 1.522 1.1091 1.1081 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 4 4 7 15 27 1 1 9 10 7 7 10 8 8 9 10 10 14 1 1 18 9 9 15 11 11 15 2 2 13 11 11 20 8 8 20 12 12 22 12 12 23 16 16 17 22 22 23 18 18 21 19 19 21 17 17 17 37 37 38 21 21 21 40 40 41 2 2 2 27 27 43 5 5 6 1 1 1 1 1 1 2 5 7 7 7 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 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 4 7 12 7 12 12 26 45 9 28 28 17 10 13 13 9 11 11 14 16 16 18 19 19 15 29 29 15 30 30 13 14 14 20 31 31 20 24 24 22 32 32 23 33 33 17 34 34 23 25 25 21 35 35 21 36 36 37 38 39 38 39 39 40 41 42 41 42 42 27 43 44 43 44 44 6 26 26 123.1659 103.7747 107.9118 105.4288 107.3023 108.5467 117.4652 109.659 117.3529 106.2562 110.3022 118.8601 118.1138 121.6171 120.199 117.427 123.5399 119.0264 119.971 116.2271 123.8002 117.9204 118.5291 123.548 119.5707 118.1406 122.2886 119.5846 121.2262 119.1885 123.1622 115.2369 121.5975 119.7672 119.3857 120.8469 121.342 118.0494 120.6084 117.6274 120.5349 121.8093 117.6172 120.5487 121.809 120.2581 120.8223 118.9196 118.7336 120.5813 120.6834 121.2342 119.2625 119.5024 121.2334 119.2017 119.5635 109.9677 111.224 111.0929 108.7966 108.577 107.0856 110.7644 111.5575 111.6105 107.2823 107.2732 108.1464 107.6721 111.8544 111.7759 108.6755 108.8843 107.9046 123.4854 107.9782 128.5342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 12 12 3 3 4 4 7 7 26 26 15 15 15 45 45 1 1 28 28 17 17 10 10 7 7 13 13 7 7 10 10 8 8 9 9 10 10 16 16 10 10 14 14 1 1 19 19 1 1 18 18 9 9 29 29 11 11 30 30 11 11 31 31 8 8 24 24 8 8 8 20 20 20 12 12 32 32 12 12 33 33 23 23 25 25 22 22 25 25 22 22 22 23 23 23 2 2 43 43 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 21 21 26 26 26 26 26 7 7 7 7 7 7 12 12 12 12 12 12 15 15 26 26 26 27 27 9 9 9 9 10 10 17 17 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 24 24 24 24 24 24 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 25 25 25 25 25 25 27 27 27 27 27 9 28 9 28 9 28 18 19 18 19 18 19 13 14 27 43 44 6 26 10 13 10 13 9 11 20 24 8 11 8 11 15 29 15 29 14 16 14 16 15 30 15 30 20 31 20 31 22 32 22 32 23 33 23 33 2 14 2 14 2 13 2 13 17 34 17 34 16 34 16 34 37 38 39 37 38 39 21 35 21 35 21 36 21 36 18 35 18 35 19 36 19 36 40 41 42 40 41 42 5 6 5 6 5 -179.9494 56.1496 -49.2581 -173.1591 65.4521 -58.4489 -21.0579 158.3889 -155.7154 23.7314 90.8047 -89.7485 -0.2797 -179.6156 -176.7132 -57.3809 63.7444 0.619 -178.888 -122.2666 60.7723 -0.4348 -177.3959 -178.7133 0.3346 0.3654 -179.7471 3.2412 -175.8512 -179.753 1.1547 177.8235 -2.0253 0.9248 -178.924 178.7786 -0.7723 -2.1879 178.2612 1.125 -179.1665 -179.3598 0.3488 0.5157 -179.3486 -179.0162 1.1195 179.6977 1.6051 0.2809 -177.8118 -179.9203 -1.7099 -0.5068 177.7036 178.6545 -2.0508 -1.5032 177.7915 -179.6415 1.0113 0.6441 -178.7032 0.1219 -179.8782 179.9842 -0.0159 -0.5983 179.4019 179.5171 -0.4828 1.4161 122.0044 -118.8119 -178.6955 -58.1073 61.0764 0.436 -179.2272 178.5027 -1.1604 0.0228 179.5941 -178.1636 1.4077 -0.8895 178.7729 178.6417 -1.6959 0.6525 -178.9173 -178.8783 1.552 -89.4179 30.015 151.1256 90.1041 -150.463 -29.3523 -175.1567 5.369 63.505 -115.9693 -53.7919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 368.27869999999973 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2.635899 4.395345 10.100628 10.498620 3.873764 4.698656 4.836259 5.226333 6.518054 2.175784 5.843689 7.287607 6.983377 7.210573 5.584508 1.094888 3.457471 6.812765 3.468684 2.195650 3.930570 5.619249 4.746857 8.260774 9.675425 3.459170 5.932258 8.302539 8.238408 0.000000 2.953419 4.878792 4.420236 2.663259 6.611311 6.734906 3.870429 4.959876 3.660735 4.333596 4.897975 2.175137 3.623559 4.846195 4.240986 5.966557 5.949516 3.457130 1.094373 6.418073 3.468103 3.929976 2.195950 6.922910 4.747763 4.944969 6.072577 4.393681 3.665667 5.622730 6.651854 4.345948 0.000000 7.501098 7.055242 8.388367 8.310338 10.655449 9.522502 6.071996 3.406443 5.307192 3.861899 3.450131 7.133227 6.161001 4.684449 5.887895 2.168661 2.191776 7.300569 7.163914 1.095039 7.491415 7.474776 7.338301 2.763017 8.071253 8.324820 9.451350 5.606277 7.222279 4.921042 2.516115 7.601608 7.371341 0.000000 5.005263 9.339090 5.084252 6.182566 11.516389 11.603461 5.873677 5.831933 6.438555 6.446360 7.456357 3.405215 7.394458 8.285934 8.240935 7.838140 6.296740 2.169483 3.932201 7.319782 2.180570 1.096040 3.438869 6.126516 2.755718 9.660657 10.958368 5.421419 7.659278 9.144553 8.738304 2.524717 5.025776 7.883876 0.000000 5.013717 6.709964 6.201114 5.100182 8.619703 8.349663 5.867287 6.035542 5.603315 5.737673 6.081107 3.404926 5.796396 6.238552 6.086721 6.700055 6.612371 3.932181 2.169503 6.942449 2.180544 3.439363 1.095984 7.330950 2.758170 7.035272 7.956461 6.055610 6.072219 6.795280 7.250004 5.026392 2.524253 7.650164 4.346251 0.000000 5.683377 8.152311 5.888170 7.066809 11.283315 10.907802 4.570447 2.528818 4.787030 3.911805 4.829749 5.400812 6.160095 6.207512 6.749201 4.611575 2.153860 4.999735 6.137977 3.472324 6.134515 5.409525 6.460924 1.100853 6.965363 8.969332 10.405986 3.609832 6.902457 7.011726 5.592605 4.810295 6.739355 3.825938 5.519706 7.254404 0.000000 6.786478 8.434330 7.263235 8.022083 11.802907 11.096593 5.728939 3.206087 5.575679 4.393984 4.856257 6.142959 6.815521 6.257057 7.087024 4.189054 2.173786 5.780084 6.541221 2.874129 6.208794 5.814408 6.558712 1.106259 6.726096 9.447976 10.776982 4.910793 7.705632 6.852746 4.962457 5.865981 7.134224 2.801251 5.900862 7.152852 1.794570 0.000000 7.076515 8.441727 7.423401 8.301785 11.797620 11.151911 5.656973 3.186324 5.544346 4.380813 4.860638 6.899565 6.791158 6.267909 7.086163 4.204780 2.172270 6.665321 7.458222 2.892010 7.554140 7.014445 7.759180 1.106428 8.270411 9.445307 10.797336 4.817214 7.668190 6.874931 4.983997 6.560226 7.919965 2.830183 7.157401 8.411366 1.792241 1.779666 0.000000 6.670745 9.146340 7.401212 7.413501 11.580090 11.125707 7.241314 6.483396 7.182727 6.827840 7.275612 4.812104 7.882743 7.956921 8.219751 7.359450 6.570278 4.345195 4.351157 7.025278 2.172618 3.078301 3.084018 6.661491 1.107292 9.732797 10.793400 6.950878 8.377072 8.508686 7.950049 5.197666 5.206082 7.383208 3.187944 3.198270 6.570196 6.073839 7.715316 0.000000 6.698124 10.060469 7.134943 7.476915 12.137144 11.996636 7.650826 7.388647 7.878298 7.779975 8.454091 4.837650 8.588490 9.106100 9.150508 8.717134 7.673548 4.108341 4.614537 8.354125 2.179837 2.716063 3.426171 7.651001 1.103696 10.433614 11.524777 7.367903 8.896199 9.771143 9.413386 4.827928 5.572639 8.798162 2.508786 3.749448 7.321693 7.166021 8.714598 1.780554 0.000000 6.702749 9.156408 7.492081 7.136102 11.106771 10.826603 7.648494 7.451788 7.609883 7.545103 7.984326 4.839349 8.067326 8.404526 8.426739 8.312099 7.776674 4.616861 4.109105 8.214444 2.180436 3.428447 2.715857 8.069245 1.103615 9.531054 10.463316 7.567274 8.377918 8.944653 8.872363 5.576276 4.827510 8.705908 3.750521 2.508774 7.914948 7.614053 9.157855 1.780385 1.787409 0.000000 4.884415 2.133012 6.293712 3.587403 2.640619 3.157104 4.865988 6.403183 4.126960 5.129726 5.096564 5.630344 2.793723 4.066437 2.749897 6.455637 7.449927 7.024136 5.109951 7.494745 7.522681 7.850643 6.219768 8.818247 8.752728 1.109127 2.151209 5.849646 2.302595 4.517529 6.809192 7.580755 4.084454 8.516928 8.926792 6.235439 8.838970 9.355796 9.508719 9.063835 9.638156 8.725442 0.000000 5.470660 2.131248 6.679835 4.373445 2.565562 3.210199 4.955908 6.497617 4.223982 5.212511 5.141101 6.602285 2.876287 4.090015 2.792970 6.485412 7.528419 7.924244 6.366995 7.543608 8.780188 8.913094 7.579575 8.908304 10.086157 1.108090 2.153143 5.933737 2.383497 4.510469 6.812713 8.298614 5.458386 8.556770 9.941499 7.727464 8.950409 9.605203 9.423505 10.322173 10.947328 10.186649 1.792681 0.000000 8.251299 4.365930 9.489025 6.794903 0.995070 2.425523 8.213877 9.716381 7.470402 8.374579 8.040206 9.101094 6.068815 6.736257 5.634324 9.258329 10.666707 10.502242 8.502281 10.481025 10.863689 11.300023 9.494616 12.104609 11.985684 3.250032 1.974910 9.221757 5.543375 6.724987 9.318929 11.040626 7.426448 11.420395 12.385944 9.308934 12.211435 12.671355 12.680958 12.317471 12.893825 11.782978 3.546090 3.499586 0.000000 0.1953766 0.1140395 0.0924064 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= 298 298 299 301 301 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 20503 NPrTT= 104816 LenC2= 16827 LenP2D= 50673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.06D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 292 292 292 294 294 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1615.88115446603 -1615.77145126209 0.109703203938 -1616.35756485909 -0.586113596999 -1616.05473131796 0.302833541129 -1616.57663700812 -0.521905690157 -1616.63537597704 -0.058738968918 -1616.64662033014 -0.011244353105 -1616.64796922307 -0.001348892930 -1616.64802876501 -0.000059541939 -1616.64804119568 -0.000012430668 -1616.64784344229 0.000197753386 -1616.64784687393 -0.000003431634 -1616.64784371262 0.000003161303 -1616.64785056546 -0.000006852840 -1616.64785065541 -0.000000089951 -1616.64785065740 -0.000000001990 -1616.64785065818 -0.000000000772 -1616.64785065819 -0.000000000014 -1616.64785065811 0.000000000081 -1616.64785066 19 1.612806176736e+03 -9.168941532447e+03 3.250349719125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318196 IEndB= 318196 NGot= 939524096 MDV= 939321451 LenX= 939321451 LenY= 939222414 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. -9.09646745e-01 -1.03649547e+00 -2.12164107e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.040093936 -0.084400085 -0.071705005 0.024777114 -0.016669652 -0.017527206 -0.115465749 0.063113639 0.118983253 0.165465245 0.063899904 -0.013094876 -0.000236468 0.028219935 0.012796251 0.015595090 -0.023556975 -0.025393279 0.008311783 -0.050970025 0.009398705 -0.028215277 -0.002952092 0.006560725 0.016542007 0.034460952 0.030981566 -0.002874614 -0.007827600 -0.005751273 0.020285403 -0.005763065 -0.006737253 -0.006706850 0.000934187 -0.021750833 -0.016753669 0.012312509 0.018761473 0.017520241 -0.005062250 -0.007801904 -0.014677015 -0.008557463 -0.009740663 -0.008670490 -0.018574831 -0.014791122 -0.025640754 0.026679548 0.031651365 -0.018116690 -0.002094597 0.005450914 0.014800912 -0.001560804 -0.011324198 0.024992988 -0.016434891 -0.022655135 -0.005529538 0.002044016 -0.013970579 -0.005104017 0.000000914 0.007589012 0.008171286 -0.000654493 -0.000265316 -0.007184404 0.003313421 0.005023552 -0.003204342 0.004172056 -0.006992340 0.001932756 0.008130175 0.004668307 -0.010349425 -0.011245045 0.008627472 -0.003500144 0.004997780 -0.002977740 -0.000432122 0.003609441 0.003476190 0.002747926 -0.002151735 -0.003099644 0.005580417 -0.002104451 -0.003021302 -0.000347421 0.001565184 0.007612908 0.005899019 0.001885946 0.004601122 -0.005055017 -0.003532111 -0.001751451 -0.005583889 0.000657695 -0.001832736 0.002237366 0.000406535 -0.005593337 0.000233522 0.002981931 0.002713954 -0.005975886 -0.001681547 -0.005627764 -0.004353149 -0.007111052 0.000468370 -0.002512654 -0.006039958 -0.005283552 -0.006175412 0.000306105 -0.000934526 0.003269201 0.000099177 -0.005287902 -0.005230383 0.006191585 0.004923276 0.000908789 0.008090544 0.007427160 0.008718250 0.000871538 -0.006804638 0.165465245 0.026716969 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1616.73977131027 -1616.73979054806 -0.000019237783 -1616.73979221015 -0.000001662091 -1616.73990057183 -0.000108361688 -1616.73990316037 -0.000002588537 -1616.73989640222 0.000006758154 -1616.73990613578 -0.000009733564 -1616.73990652240 -0.000000386621 -1616.73990652566 -0.000000003261 -1616.73990652579 -0.000000000126 -1616.73990652598 -0.000000000189 -1616.73990652596 0.000000000014 -1616.73990653 12 1.609963087510e+03 -8.887648107073e+03 3.111921592967e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318196 IEndB= 318196 NGot= 939524096 MDV= 939321451 LenX= 939321451 LenY= 939222414 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. (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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0.50440 0.23347 0.50552 0.23857 0.47119 0.13836 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 S O O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.954570 -0.246377 -0.519193 -0.535344 -0.419232 -0.193406 -0.551344 -0.082433 0.273882 -0.217985 0.556390 -0.068769 -0.462162 -0.610406 0.350990 -0.320273 0.146547 -0.253715 -0.224104 -0.304962 0.451889 -0.361801 -0.366207 -0.784059 -0.798702 -0.339223 0.158459 0.323939 0.313017 0.266186 0.249692 0.284031 0.279688 0.236924 0.244235 0.244443 0.248193 0.229005 0.233712 0.242443 0.231326 0.231647 0.262138 0.255908 0.390446 0.00000 -1.40657450e+00 -9.57716160e-01 -2.11483677e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5752 -2.4343 -5.3754 6.8994 -137.4484 -163.7279 -171.2085 11.3839 16.3442 -15.7155 20.0132 -6.2663 -13.7469 11.3839 16.3442 -15.7155 35.4470 -156.6519 -87.0652 -38.4818 81.0807 16.5508 -19.5383 -24.6716 -72.9385 6.6985 -7295.9448 -4998.7652 -2237.5189 958.7856 74.3330 530.6447 124.2131 -157.2670 -52.4283 -2200.7884 -1885.0756 -1249.9615 -170.2437 -59.0269 125.0232 0 -1616.7399065 7.155E-9 1.307E-5 14.87935,-4.6588757,-10.2204744,8.4636438,12.1515157,-11.6841073 C01 [X(C19H18N2O5S1)] -1.4065745 -0.9577162 -2.1148368 @ 0.000065588 0.000005037 -0.000056275 -0.000012472 0.000016988 0.000030845 -0.000040979 0.000027074 0.000040238 -0.000030940 -0.000018379 0.000016330 -0.000003701 -0.000015988 0.000003222 -0.000007571 0.000001807 -0.000006262 0.000015179 -0.000005551 0.000016819 0.000007193 -0.000007976 -0.000001854 0.000010046 -0.000000548 -0.000016843 -0.000014174 0.000011214 0.000016512 0.000007789 -0.000015309 -0.000009360 -0.000001449 0.000005209 -0.000001069 -0.000000419 -0.000010528 0.000001327 -0.000013634 -0.000005353 -0.000005874 0.000031821 0.000008412 -0.000013658 0.000008426 0.000004928 -0.000003762 0.000001614 0.000003800 -0.000013299 -0.000006624 0.000004390 -0.000002331 -0.000002456 -0.000007505 0.000013516 -0.000015151 0.000008768 0.000008140 0.000002713 0.000000576 0.000004525 0.000001926 0.000002002 -0.000002872 0.000002182 -0.000001505 -0.000008742 -0.000003576 -0.000001567 0.000000240 -0.000004245 -0.000002401 -0.000005380 -0.000018377 -0.000040118 -0.000010962 0.000023959 0.000009628 0.000005625 -0.000007790 -0.000005053 0.000004740 -0.000001398 0.000006642 -0.000000407 0.000003440 0.000001271 0.000000744 -0.000001523 -0.000001723 0.000000269 0.000003791 -0.000001431 0.000002119 0.000000715 0.000001805 -0.000006623 0.000004478 -0.000004580 0.000001769 0.000000141 0.000001288 -0.000000130 0.000001315 -0.000000509 0.000000436 -0.000000829 0.000001424 0.000000136 0.000002306 -0.000000410 -0.000000780 -0.000002454 0.000000599 0.000002926 0.000001949 0.000000543 -0.000001427 -0.000000541 0.000000238 0.000000930 0.000000951 0.000002588 -0.000000589 -0.000004865 0.000006005 -0.000002816 0.000000770 0.000012697 0.000000588 -0.000003124 0.000001499 -0.000000682 368.27869999999973 AuxInfo=1/0/N:25,24,22,23,20,16,18,19,14,13,26,21,17,11,15,12,9,27,10,8,7,5,6,3,4,2,1/E:(3,4)(7,8)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1,24.1,25.1/rA:45SOO1O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s7;s8s9;s10;s1;s9;s11;s2s13s14;s11;s8;s12;s12;s16s17;;s18s21;s19s21;s17;s21;s2;s5s6s26;s7;s13;s14;s16;s18;s19;s20;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000132933 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H18N2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.27869999999973 0 1 AuxInfo=1/0/N:25,24,22,23,20,16,18,19,14,13,26,21,17,11,15,12,9,27,10,8,7,5,6,3,4,2,1/E:(3,4)(7,8)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1,24.1,25.1/rA:45SOO1O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s7;s8s9;s10;s1;s9;s11;s2s13s14;s11;s8;s12;s12;s16s17;;s18s21;s19s21;s17;s21;s2;s5s6s26;s7;s13;s14;s16;s18;s19;s20;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30860.inp" -scrdir="/scratch/" chk=000132933-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 000132933 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 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000135 0.000046 0.080418 0.025709 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.858757e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2549.0234793947 314 732 314 101 101 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 45 45 45 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 0 368.27869999999973 AuxInfo=1/0/N:25,24,22,23,20,16,18,19,14,13,26,21,17,11,15,12,9,27,10,8,7,5,6,3,4,2,1/E:(3,4)(7,8)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1,24.1,25.1/rA:45SOO1O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s7;s8s9;s10;s1;s9;s11;s2s13s14;s11;s8;s12;s12;s16s17;;s18s21;s19s21;s17;s21;s2;s5s6s26;s7;s13;s14;s16;s18;s19;s20;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.673718 0.000000 1.620410 7.137251 0.000000 1.626863 4.860013 2.856002 0.000000 7.287976 3.624980 8.520853 5.855840 0.000000 7.922614 2.770776 9.364162 6.732772 2.331363 0.000000 1.931561 4.945744 2.801278 2.837185 7.229634 7.527837 0.000000 4.222563 5.624583 5.013705 5.228472 8.803654 8.383902 2.748268 0.000000 2.866047 3.755499 4.094769 3.245373 6.521381 6.456844 1.408361 2.418894 0.000000 3.971285 4.241074 5.094671 4.566003 7.479298 7.001395 2.448327 1.384103 1.446147 0.000000 5.176841 3.690454 6.438280 5.469876 7.236925 6.329806 3.762620 2.490976 2.489697 1.442984 0.000000 1.892202 6.273865 2.844673 2.838696 8.197434 8.498174 3.104261 4.254224 3.610276 4.211907 5.282847 0.000000 3.401925 2.489801 4.784528 3.059249 5.126783 5.104624 2.457732 3.710446 1.406926 2.473384 2.854466 4.267381 0.000000 5.477172 2.372703 6.886222 5.340501 5.988765 4.924778 4.263378 3.770446 2.856397 2.482154 1.423558 5.736195 2.470540 0.000000 4.727618 1.405161 6.172949 4.275019 4.802302 4.172495 3.750258 4.220842 2.447883 2.838046 2.443989 5.285519 1.425772 1.404433 0.000000 6.335506 4.896208 7.494807 6.796537 8.508657 7.362874 4.891848 2.846121 3.774536 2.445513 1.437149 6.206070 4.289443 2.523517 3.786866 0.000000 5.515047 6.410137 6.254952 6.526406 9.795534 9.118266 4.096815 1.349864 3.657731 2.354034 2.833002 5.300703 4.825730 4.254154 5.048167 2.458178 0.000000 2.835832 7.561154 3.104471 4.082921 9.593063 9.864859 3.869095 4.555712 4.565224 4.913967 6.071955 1.404518 5.459023 6.757766 6.477409 6.777290 5.420191 0.000000 2.844262 5.760278 4.099600 3.115826 7.669330 7.770165 3.866527 4.709835 3.891942 4.390789 5.131031 1.404112 4.222144 5.365610 4.941830 6.048611 5.636076 2.474653 0.000000 6.472290 6.120468 7.416047 7.238712 9.685072 8.681827 5.019461 2.434025 4.213568 2.767822 2.448286 6.211920 5.081345 3.775303 4.890146 1.393098 1.441545 6.498360 6.264433 0.000000 4.692193 7.954649 5.410354 5.407547 10.068723 9.979093 5.614960 5.626446 5.775736 5.818163 6.541190 2.800008 6.423423 7.104588 7.033574 7.025180 6.150710 2.468340 2.468412 6.848700 0.000000 4.149173 8.305946 4.497985 5.213550 10.437515 10.525584 5.089395 5.245529 5.563893 5.670492 6.650476 2.409200 6.422563 7.371802 7.253673 7.160529 5.850449 1.411649 2.836237 6.807345 1.421090 0.000000 4.155504 6.728021 5.227460 4.507236 8.725809 8.618522 5.086307 5.374908 5.031045 5.226068 5.811406 2.409416 5.422480 6.134445 5.938616 6.479539 6.044559 2.836236 1.412458 6.582671 1.420376 2.444931 0.000000 6.228560 7.893556 6.656844 7.470124 11.212838 10.615629 4.968826 2.456140 4.872243 3.733655 4.346090 5.884799 6.156032 5.766704 6.515499 3.843065 1.513132 5.639226 6.410978 2.566879 6.449327 5.941164 6.665763 0.000000 6.209515 9.091679 6.879288 6.878121 11.245434 10.994349 7.060236 6.733602 7.126943 6.995566 7.560824 4.317348 7.758462 8.144778 8.218495 7.840837 7.027327 3.856535 3.857660 7.592431 1.517483 2.552746 2.553427 7.185012 0.000000 5.549730 1.455294 6.926929 4.403552 2.367611 2.492557 5.163734 6.467766 4.264252 5.125935 4.887992 6.387043 2.857947 3.703841 2.445125 6.198858 7.430643 7.749604 5.926004 7.335123 8.299717 8.600126 7.022527 8.857949 9.518125 0.000000 6.974869 2.403979 8.347726 5.706548 1.403676 1.241670 6.684111 7.887312 5.758611 6.521067 6.090794 7.723331 4.357816 4.767473 3.721409 7.287422 8.768299 9.108308 7.116781 8.523344 9.448452 9.878977 8.103365 10.230112 10.574743 1.521992 0.000000 2.438686 5.762268 2.921114 3.692873 8.242101 8.423461 1.043158 2.204617 2.022661 2.469725 3.906176 3.213114 3.320233 4.711251 4.469456 4.788684 3.488309 3.608841 4.146889 4.624480 5.470976 4.778456 5.190333 4.126331 6.854723 6.120178 7.638781 0.000000 3.163834 2.789318 4.468597 2.412954 4.560273 5.024317 2.670969 4.567191 2.149557 3.451707 3.945906 4.340791 1.091853 3.467547 2.210912 5.380113 5.772329 5.603735 4.360011 6.135742 6.718343 6.668921 5.676779 7.021600 8.116347 2.564443 4.069120 3.683210 0.000000 6.527955 2.556798 7.965168 6.291072 6.099840 4.644259 5.357242 4.681211 3.950241 3.482914 2.199793 6.698150 3.452100 1.094272 2.160750 2.802288 4.948135 7.720377 6.192310 4.182945 7.842236 8.233353 6.836695 6.447330 8.765070 4.008701 4.766266 5.789814 4.361910 0.000000 7.287861 5.042096 8.514539 7.606823 8.653889 7.243099 5.881595 3.942043 4.673260 3.447502 2.193676 7.124769 4.956049 2.776298 4.169288 1.095952 3.459624 7.745796 6.821462 2.169682 7.781661 8.049430 7.171327 4.734288 8.489995 6.444769 7.351319 5.850654 6.037652 2.608005 0.000000 2.938845 8.119176 2.635899 4.395344 10.100628 10.498619 3.873764 4.698656 4.836258 5.226332 6.518054 2.175784 5.843689 7.287606 6.983377 7.210573 5.584508 1.094888 3.457470 6.812765 3.468684 2.195650 3.930569 5.619249 4.746856 8.260774 9.675424 3.459170 5.932257 8.302538 8.238408 0.000000 2.953419 4.878792 4.420236 2.663259 6.611310 6.734906 3.870429 4.959876 3.660734 4.333595 4.897975 2.175137 3.623559 4.846194 4.240985 5.966556 5.949516 3.457130 1.094373 6.418072 3.468104 3.929977 2.195950 6.922910 4.747763 4.944968 6.072576 4.393681 3.665666 5.622730 6.651854 4.345947 0.000000 7.501099 7.055242 8.388366 8.310338 10.655449 9.522502 6.071996 3.406442 5.307192 3.861899 3.450131 7.133227 6.161001 4.684450 5.887895 2.168662 2.191775 7.300570 7.163914 1.095039 7.491415 7.474776 7.338301 2.763017 8.071253 8.324820 9.451350 5.606276 7.222278 4.921042 2.516116 7.601608 7.371341 0.000000 5.005263 9.339091 5.084253 6.182566 11.516390 11.603461 5.873677 5.831934 6.438556 6.446360 7.456357 3.405216 7.394458 8.285934 8.240935 7.838140 6.296741 2.169483 3.932202 7.319783 2.180570 1.096040 3.438870 6.126516 2.755719 9.660658 10.958368 5.421419 7.659278 9.144554 8.738305 2.524717 5.025777 7.883877 0.000000 5.013718 6.709964 6.201114 5.100182 8.619703 8.349663 5.867287 6.035542 5.603315 5.737673 6.081107 3.404926 5.796396 6.238551 6.086721 6.700055 6.612370 3.932181 2.169503 6.942448 2.180544 3.439364 1.095984 7.330950 2.758170 7.035273 7.956461 6.055611 6.072219 6.795280 7.250004 5.026392 2.524254 7.650164 4.346252 0.000000 5.683377 8.152311 5.888170 7.066809 11.283315 10.907801 4.570447 2.528818 4.787030 3.911805 4.829749 5.400812 6.160095 6.207512 6.749201 4.611575 2.153860 4.999735 6.137977 3.472324 6.134514 5.409524 6.460923 1.100853 6.965363 8.969332 10.405985 3.609832 6.902457 7.011726 5.592605 4.810295 6.739355 3.825938 5.519706 7.254404 0.000000 6.786478 8.434330 7.263235 8.022083 11.802907 11.096593 5.728940 3.206087 5.575679 4.393985 4.856258 6.142960 6.815521 6.257057 7.087025 4.189054 2.173786 5.780085 6.541221 2.874130 6.208795 5.814409 6.558713 1.106259 6.726097 9.447977 10.776983 4.910793 7.705632 6.852746 4.962458 5.865981 7.134224 2.801251 5.900863 7.152852 1.794569 0.000000 7.076516 8.441727 7.423401 8.301785 11.797620 11.151910 5.656972 3.186324 5.544346 4.380813 4.860638 6.899565 6.791158 6.267909 7.086162 4.204780 2.172270 6.665321 7.458222 2.892010 7.554140 7.014445 7.759180 1.106428 8.270411 9.445307 10.797336 4.817213 7.668190 6.874931 4.983997 6.560226 7.919965 2.830183 7.157401 8.411365 1.792241 1.779666 0.000000 6.670746 9.146340 7.401213 7.413501 11.580089 11.125706 7.241314 6.483396 7.182727 6.827841 7.275612 4.812105 7.882744 7.956921 8.219751 7.359451 6.570278 4.345195 4.351157 7.025278 2.172618 3.078301 3.084019 6.661491 1.107292 9.732797 10.793400 6.950878 8.377071 8.508686 7.950049 5.197666 5.206083 7.383208 3.187944 3.198270 6.570196 6.073840 7.715316 0.000000 6.698124 10.060469 7.134944 7.476915 12.137144 11.996636 7.650826 7.388647 7.878298 7.779975 8.454092 4.837651 8.588490 9.106100 9.150509 8.717135 7.673548 4.108341 4.614537 8.354125 2.179837 2.716063 3.426171 7.651001 1.103697 10.433615 11.524777 7.367904 8.896198 9.771143 9.413386 4.827928 5.572640 8.798162 2.508786 3.749448 7.321693 7.166022 8.714598 1.780554 0.000000 6.702750 9.156409 7.492081 7.136101 11.106771 10.826603 7.648494 7.451789 7.609884 7.545103 7.984326 4.839350 8.067327 8.404526 8.426740 8.312100 7.776675 4.616861 4.109105 8.214445 2.180436 3.428448 2.715858 8.069246 1.103615 9.531055 10.463316 7.567274 8.377918 8.944654 8.872363 5.576276 4.827511 8.705908 3.750521 2.508775 7.914948 7.614054 9.157855 1.780385 1.787409 0.000000 4.884415 2.133013 6.293711 3.587403 2.640619 3.157104 4.865988 6.403183 4.126959 5.129726 5.096564 5.630343 2.793723 4.066437 2.749898 6.455637 7.449927 7.024136 5.109950 7.494745 7.522681 7.850643 6.219767 8.818247 8.752727 1.109128 2.151209 5.849647 2.302595 4.517529 6.809192 7.580754 4.084453 8.516928 8.926792 6.235438 8.838970 9.355796 9.508719 9.063835 9.638156 8.725442 0.000000 5.470661 2.131249 6.679835 4.373445 2.565562 3.210199 4.955909 6.497618 4.223982 5.212511 5.141101 6.602285 2.876288 4.090015 2.792971 6.485412 7.528420 7.924244 6.366995 7.543608 8.780189 8.913094 7.579575 8.908305 10.086157 1.108090 2.153143 5.933738 2.383497 4.510469 6.812713 8.298614 5.458385 8.556771 9.941500 7.727464 8.950409 9.605204 9.423505 10.322173 10.947328 10.186650 1.792681 0.000000 8.251300 4.365931 9.489025 6.794903 0.995070 2.425524 8.213878 9.716382 7.470402 8.374579 8.040207 9.101094 6.068816 6.736257 5.634324 9.258329 10.666708 10.502243 8.502281 10.481025 10.863690 11.300024 9.494616 12.104609 11.985683 3.250032 1.974910 9.221758 5.543376 6.724987 9.318929 11.040626 7.426448 11.420396 12.385944 9.308934 12.211436 12.671356 12.680958 12.317471 12.893825 11.782978 3.546090 3.499586 0.000000 C19H18N2O5S 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 0 368.27869999999973 AuxInfo=1/0/N:25,24,22,23,20,16,18,19,14,13,26,21,17,11,15,12,9,27,10,8,7,5,6,3,4,2,1/E:(3,4)(7,8)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1,24.1,25.1/rA:45SOO1O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s7;s8s9;s10;s1;s9;s11;s2s13s14;s11;s8;s12;s12;s16s17;;s18s21;s19s21;s17;s21;s2;s5s6s26;s7;s13;s14;s16;s18;s19;s20;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1953766 0.1140395 0.0924064 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= 20503 NPrTT= 104816 LenC2= 16827 LenP2D= 50673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.06D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 292 292 294 294 294 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1615.93349099645 -1616.13753575504 -0.204044758590 -1615.82637536308 0.311160391958 -1615.66105628896 0.165319074125 -1616.70212162125 -1.041065332291 -1616.65620245281 0.045919168440 -1616.72164702710 -0.065444574290 -1616.73817977958 -0.016532752486 -1616.73988480847 -0.001705028892 -1616.74001903028 -0.000134221802 -1616.74003944430 -0.000020414020 -1616.73992700364 0.000112440659 -1616.73992808590 -0.000001082268 -1616.73992012165 0.000007964250 -1616.73993495354 -0.000014831885 -1616.73993568723 -0.000000733693 -1616.73993571529 -0.000000028060 -1616.73993571757 -0.000000002277 -1616.73993571806 -0.000000000489 -1616.73993571814 -0.000000000078 -1616.73993571808 0.000000000061 -1616.73993572 21 1.609962970256e+03 -8.887648038147e+03 3.111921652779e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318712 IEndB= 318712 NGot= 939524096 MDV= 939320935 LenX= 939320935 LenY= 939221898 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523328 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= 700000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.15D-14 1.00D-09 XBig12= 9.10D+02 2.10D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.15D-14 1.00D-09 XBig12= 3.68D+02 4.11D+00. 135 vectors produced by pass 2 Test12= 2.15D-14 1.00D-09 XBig12= 1.41D+00 1.17D-01. 135 vectors produced by pass 3 Test12= 2.15D-14 1.00D-09 XBig12= 1.02D-03 2.46D-03. 113 vectors produced by pass 4 Test12= 2.15D-14 1.00D-09 XBig12= 2.77D-07 5.08D-05. 20 vectors produced by pass 5 Test12= 2.15D-14 1.00D-09 XBig12= 3.23D-11 4.89D-07. 3 vectors produced by pass 6 Test12= 2.15D-14 1.00D-09 XBig12= 5.60D-15 6.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.18D-14 Solved reduced A of dimension 676 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.432 -19.296 285.986 12.579 31.951 228.033 699.056 -57.369 572.311 105.882 132.877 515.543 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7830.400S Sun Jul 9 12:15:06 2017 -88.29966 -18.82336 -18.80938 -18.78257 -18.77025 -18.76933 -14.03373 -14.01115 -10.05418 -9.98459 -9.98308 -9.96323 -9.96212 -9.95996 -9.95324 -9.94500 -9.93947 -9.93939 -9.93736 -9.93335 -9.93180 -9.93163 -9.92543 -9.92026 -9.91592 -9.91149 -9.90115 -7.89072 -5.91077 -5.90840 -5.90818 -1.03167 -0.98948 -0.97738 -0.95235 -0.88718 -0.88612 -0.84544 -0.81194 -0.78312 -0.74082 -0.73528 -0.72346 -0.70570 -0.70231 -0.67659 -0.66270 -0.64478 -0.61455 -0.59685 -0.57922 -0.57866 -0.55835 -0.55319 -0.54086 -0.50214 -0.49749 -0.49015 -0.47825 -0.45862 -0.45772 -0.44831 -0.44546 -0.43399 -0.43290 -0.42781 -0.42183 -0.41075 -0.40456 -0.40123 -0.39794 -0.39406 -0.39302 -0.39000 -0.38616 -0.37365 -0.36778 -0.36475 -0.36063 -0.35193 -0.34639 -0.34335 -0.34109 -0.33394 -0.32940 -0.32691 -0.30822 -0.30458 -0.28991 -0.27690 -0.26382 -0.25564 -0.25533 -0.25147 -0.24738 -0.24589 -0.24434 -0.23895 -0.22519 -0.21961 -0.19168 -0.11348 -0.08390 -0.07890 -0.06566 -0.06284 -0.05471 -0.03217 -0.01149 -0.00001 0.01468 0.01845 0.03240 0.05090 0.07002 0.07710 0.08417 0.08942 0.09096 0.09564 0.10004 0.10747 0.11768 0.11938 0.12040 0.13139 0.13375 0.13873 0.14093 0.14244 0.14443 0.15460 0.15755 0.16355 0.17232 0.17500 0.17716 0.18281 0.18448 0.18966 0.19862 0.20442 0.21318 0.22019 0.23048 0.23489 0.23842 0.24366 0.24787 0.24980 0.25505 0.25902 0.26593 0.26783 0.27559 0.28261 0.28635 0.29192 0.29765 0.30377 0.30763 0.31284 0.31988 0.32462 0.32494 0.32798 0.33099 0.33377 0.34130 0.34610 0.35163 0.35510 0.36325 0.36651 0.37100 0.37408 0.37731 0.38248 0.38328 0.38924 0.39260 0.39496 0.39826 0.40353 0.40896 0.41455 0.42263 0.42866 0.43314 0.44534 0.45156 0.45773 0.46958 0.47428 0.48166 0.48441 0.48793 0.49550 0.51267 0.51719 0.53368 0.54089 0.55430 0.57253 0.57793 0.58435 0.59573 0.59928 0.60327 0.60651 0.61311 0.62165 0.62788 0.63503 0.64409 0.65567 0.66487 0.67075 0.67684 0.68431 0.69521 0.72016 0.72784 0.73854 0.74604 0.75340 0.75871 0.76456 0.77045 0.78623 0.79845 0.80944 0.81574 0.83391 0.86108 0.86846 0.87142 0.87765 0.88873 0.89909 0.90698 0.90979 0.92075 0.94378 0.94822 0.95789 0.96989 0.97594 0.99008 0.99379 1.00002 1.01716 1.02815 1.03692 1.04823 1.05623 1.06932 1.07236 1.07381 1.10343 1.12141 1.12927 1.14182 1.16091 1.17042 1.18569 1.20474 1.20889 1.23641 1.25425 1.28104 1.29617 1.33270 1.37622 1.40683 1.42270 1.44784 1.46422 1.48970 1.56340 1.60358 1.64926 1.81064 5.07591 5.09392 5.14009 7.40443 22.26772 22.27442 22.38000 22.44974 22.50832 22.52792 22.54481 22.55138 22.56734 22.59146 22.61418 22.63058 22.63217 22.67668 22.68362 22.71897 22.73583 22.75527 22.78510 31.51384 31.54971 41.43446 41.43504 41.44618 41.50137 41.55347 191.64661 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 S O O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.954498 -0.246371 -0.519176 -0.535354 -0.419226 -0.193432 -0.551293 -0.082639 0.274014 -0.217842 0.556335 -0.068601 -0.462232 -0.610334 0.350940 -0.320318 0.146671 -0.253611 -0.224255 -0.304971 0.452002 -0.361914 -0.366308 -0.784126 -0.798705 -0.339353 0.158526 0.323889 0.313061 0.266180 0.249717 0.283970 0.279733 0.236892 0.244275 0.244469 0.248188 0.229024 0.233733 0.242442 0.231323 0.231642 0.262173 0.255939 0.390426 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O O O O N N C C C C C C C C C C C C C C C C C C C 0.954498 -0.246371 -0.519176 -0.535354 -0.028800 -0.193432 -0.227405 -0.082639 0.274014 -0.217842 0.556335 -0.068601 -0.149171 -0.344154 0.350940 -0.070602 0.146671 0.030358 0.055477 -0.068079 0.452002 -0.117639 -0.121839 -0.073181 -0.093298 0.178760 0.158526 0.00000 -1.38591375e+00 1.10308908e+00 2.05678008e+00 3.46432216e+02 -1.92963379e+01 2.85986377e+02 1.25786895e+01 3.19510886e+01 2.28032634e+02 -12.2307 -5.3586 0.0015 0.0016 0.0017 1.3758 8.0043 10.1278 14.9591 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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