Gaussian 09 GINC-KIMIK2024 CBGUSER 000145994 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.2196999999998 0 1 AuxInfo=1/0/N:17,18,8,15,9,7,16,14,13,11,6,12,19,10,5,3,4,2,1/CRV:1.3,2.3,4.3,7.3,10.3,12.3,13.3,14.3,17.1,18.1/rA:36SO1OO1NCCCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s2s5s6;s9;s5s11;s1s6;s5;s11;s12;s15;s16s17;s3s4s14;s6;s7;s7;s8;s8;s9;s9;s13;s13;s14;s14;s15;s16;s17;s18;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28926.inp" -scrdir="/scratch/" chk=000145994.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145994 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 32 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 13 13 14 14 14 15 15 16 16 17 17 18 13 35 10 19 36 19 10 12 14 7 10 13 20 8 21 22 9 23 24 11 25 26 12 15 16 27 28 19 29 30 17 31 18 32 18 33 34 1.8197 1.3575 1.2242 1.3787 0.9941 1.2054 1.4088 1.4469 1.4746 1.5426 1.5278 1.53 1.121 1.5321 1.1106 1.1097 1.5355 1.1098 1.1085 1.5009 1.1168 1.1098 1.4104 1.4053 1.4069 1.1064 1.1073 1.5167 1.1162 1.1279 1.395 1.09 1.394 1.0901 1.3997 1.0893 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 19 10 10 12 7 7 7 10 10 13 6 6 6 8 8 21 7 7 7 9 9 23 8 8 8 11 11 25 2 2 5 9 9 12 5 5 11 1 1 1 6 6 27 5 5 5 19 19 29 11 11 17 12 12 18 15 15 18 16 16 17 3 3 4 1 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 35 36 12 14 14 10 13 20 13 20 20 8 21 22 21 22 22 9 23 24 23 24 24 11 25 26 25 26 26 5 6 6 12 15 15 11 16 16 6 27 28 27 28 28 19 29 30 29 30 30 17 31 31 18 32 32 18 33 33 17 34 34 4 14 14 99.3869 112.905 124.6817 118.2997 116.9266 108.9269 110.8432 109.5608 108.2684 110.3448 108.8861 113.9249 109.888 109.2543 109.9747 108.3836 105.0205 114.0734 108.3598 109.9654 108.7049 109.9056 105.4531 111.5597 110.6642 109.6066 110.9001 109.9936 103.8433 118.077 123.2593 118.6389 122.24 119.577 118.1759 121.4017 117.7207 120.8776 109.2486 107.655 109.928 111.1273 111.6719 107.1137 111.5937 111.1655 109.4528 109.7711 108.1333 106.55 121.062 119.299 119.6388 119.7829 120.037 120.176 120.1526 119.9395 119.9078 119.9456 119.9437 120.1102 119.8568 107.9861 132.1566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 35 36 36 12 12 14 14 10 10 14 14 10 10 10 12 12 12 10 10 10 13 13 13 20 20 20 7 7 13 13 20 20 7 7 7 10 10 10 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 25 25 26 26 9 9 15 15 9 9 12 12 5 5 11 11 5 5 29 29 30 30 11 11 31 31 12 12 32 32 15 15 33 33 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 19 19 10 10 10 10 12 12 12 12 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 6 27 28 4 14 2 6 2 6 11 16 11 16 19 29 30 19 29 30 8 21 22 8 21 22 8 21 22 2 5 2 5 2 5 1 27 28 1 27 28 1 27 28 9 23 24 9 23 24 9 23 24 11 25 26 11 25 26 11 25 26 12 15 12 15 12 15 5 16 5 16 17 31 17 31 18 32 18 32 3 4 3 4 3 4 18 33 18 33 17 34 17 34 16 34 16 34 82.5075 -156.7092 -40.358 1.4455 -178.3201 177.9867 -0.2613 -5.614 176.138 65.0042 -114.9758 -111.44 68.5799 -93.3177 143.7697 26.3374 83.3617 -39.5509 -156.9832 91.6275 -32.2841 -147.011 -149.3506 86.7378 -27.9891 -29.1621 -153.0738 92.1993 87.6052 -94.2435 -33.0126 145.1387 -152.0874 26.0639 -165.11 76.2488 -43.2908 -45.692 -164.3332 76.1273 74.3004 -44.3408 -163.8803 -63.2482 175.53 60.7422 60.6167 -60.6051 -175.3929 174.9081 53.6862 -61.1016 88.3971 -35.5875 -149.5291 -150.5726 85.4428 -28.4988 -35.6254 -159.61 86.4484 -91.2167 87.7929 32.6347 -148.3556 146.9328 -34.0575 -1.3578 178.6216 179.6193 -0.4013 -179.2038 0.9691 -0.154 -179.9812 -179.3771 1.3632 0.6427 -178.6169 -169.5552 10.719 -45.8505 134.4237 70.0133 -109.7125 0.4691 -179.6587 -179.7043 0.1678 -0.3234 179.932 178.9352 -0.8094 -0.2257 179.5185 179.9021 -0.3537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 216 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 36 36 36 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= 11628 NPrTT= 58419 LenC2= 10671 LenP2D= 34727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.47D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00311 0.00414 0.00476 0.00478 0.00608 0.00690 0.00959 0.01266 0.01504 0.01707 0.01960 0.01976 0.02063 0.02072 0.02087 0.02121 0.02127 0.02141 0.02256 0.03050 0.03445 0.03702 0.03928 0.04451 0.04669 0.04832 0.04942 0.05099 0.05112 0.05416 0.05471 0.06143 0.06591 0.07019 0.07852 0.08711 0.08871 0.09465 0.10001 0.10257 0.11663 0.12696 0.13251 0.13705 0.13935 0.14422 0.15671 0.15987 0.15997 0.15999 0.16008 0.16322 0.18199 0.20654 0.21276 0.21999 0.22612 0.22628 0.23605 0.24225 0.24522 0.24675 0.24876 0.25019 0.25299 0.26898 0.27841 0.28215 0.28574 0.29234 0.29731 0.30907 0.31068 0.31217 0.31563 0.31949 0.32406 0.32541 0.32602 0.32629 0.32727 0.32796 0.32842 0.32998 0.33498 0.34791 0.34806 0.34897 0.34933 0.36902 0.37959 0.40323 0.41354 0.43428 0.44330 0.45724 0.45791 0.46933 0.48684 0.49133 0.84940 0.99480 RFO step: Lambda=-1.82138370D-07. 1 2 3 0.00170160 0.00000224 0.00000000 0.00000224 0.00000020 0.00000020 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 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 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 3.58659 2.61786 2.40637 2.64574 1.88083 2.35517 2.64445 2.73870 2.77481 2.95975 2.90158 2.91560 2.08781 2.92136 2.09276 2.09564 2.94837 2.09378 2.09509 2.87494 2.08718 2.09028 2.69044 2.68505 2.67907 2.08358 2.08090 2.88676 2.08325 2.09026 2.66525 2.07285 2.66241 2.07110 2.67355 2.07017 2.06957 1.66029 1.91313 2.16869 2.04393 2.07048 1.91889 1.90933 1.91249 1.90145 1.92457 1.89687 2.01570 1.89240 1.88550 1.92194 1.88516 1.85638 2.01639 1.87925 1.91295 1.88945 1.90077 1.85849 1.98080 1.92144 1.88193 1.92780 1.88515 1.86194 2.10142 2.11208 2.06949 2.14716 2.08637 2.04954 2.11414 2.05969 2.10930 1.99316 1.82418 1.87795 1.91954 1.93415 1.91062 1.97801 1.93661 1.88924 1.89336 1.86862 1.89528 2.12929 2.06635 2.08742 2.10469 2.08083 2.09731 2.08951 2.09607 2.09760 2.08396 2.09554 2.10358 2.14333 1.90734 2.23243 1.35522 -2.82967 -0.79954 0.02670 -3.10126 -3.11177 0.05065 0.04386 -3.07690 1.11115 -2.04210 -2.04468 1.08525 -1.68745 2.46053 0.38250 1.46736 -0.66784 -2.74588 1.52560 -0.64020 -2.64525 -2.67020 1.44719 -0.55787 -0.59229 -2.75808 1.52005 1.45509 -1.70747 -0.63709 2.48354 -2.71746 0.40317 3.13385 1.08974 -1.02522 -1.05124 -3.09536 1.07287 1.04630 -0.99782 -3.11277 -0.95424 -3.06787 1.20047 1.19604 -0.91759 -2.93244 -3.06676 1.10279 -0.91206 1.43509 -0.73579 -2.76071 -2.73998 1.37233 -0.65260 -0.72601 -2.89689 1.36137 -1.58554 1.53912 0.58190 -2.57663 2.61210 -0.54642 -0.02325 3.13034 3.13494 0.00534 -3.13784 0.02019 -0.01225 -3.13740 -3.12483 0.04569 0.00513 -3.10753 -2.98910 0.16702 -0.83004 2.32608 1.21226 -1.91480 0.00861 -3.13104 3.13356 -0.00608 -0.00899 -3.13576 3.10340 -0.02337 0.00225 3.12895 -3.14129 -0.01460 -0.00004 0.00005 0.00004 0.00002 0.00001 0.00004 0.00003 -0.00004 -0.00001 0.00007 -0.00003 -0.00004 -0.00001 0.00002 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 0.00005 -0.00003 0.00004 -0.00001 0.00000 -0.00003 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00005 0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00005 0.00003 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00006 -0.00003 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00001 0.00012 -0.00007 0.00002 0.00001 -0.00004 0.00001 0.00004 0.00016 0.00001 -0.00002 0.00003 -0.00004 0.00000 -0.00003 0.00003 0.00001 -0.00004 -0.00003 -0.00004 0.00000 -0.00003 0.00000 0.00000 -0.00005 -0.00002 0.00003 0.00000 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00012 -0.00003 0.00008 -0.00005 0.00012 0.00005 -0.00002 -0.00005 -0.00007 -0.00003 0.00017 0.00004 -0.00022 -0.00001 -0.00004 0.00005 0.00011 -0.00004 0.00008 -0.00020 -0.00001 0.00005 0.00000 0.00000 -0.00013 0.00005 -0.00004 0.00011 -0.00008 -0.00007 0.00015 0.00004 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00021 0.00018 -0.00017 0.00013 0.00000 0.00008 -0.00007 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-0.00247 -0.00254 -0.00274 0.00007 0.00028 0.00004 -0.00025 -0.00004 -0.00028 0.00001 0.00022 -0.00003 -0.00082 -0.00093 -0.00062 -0.00073 -0.00053 -0.00064 0.00108 0.00081 0.00077 0.00115 0.00087 0.00084 0.00083 0.00056 0.00052 -0.00050 -0.00059 -0.00074 -0.00062 -0.00071 -0.00085 -0.00054 -0.00063 -0.00078 0.00109 0.00103 0.00073 0.00118 0.00113 0.00082 0.00145 0.00139 0.00109 -0.00021 -0.00011 -0.00003 0.00007 -0.00005 0.00005 -0.00032 0.00011 -0.00041 0.00002 -0.00008 0.00015 0.00001 0.00024 0.00031 0.00049 -0.00010 0.00008 0.00134 0.00171 0.00167 0.00203 0.00165 0.00202 0.00004 0.00004 -0.00019 -0.00019 0.00015 0.00010 -0.00003 -0.00008 -0.00012 -0.00007 -0.00012 -0.00006 -0.00007 0.00038 0.00013 0.00018 0.00005 0.00017 0.00003 -0.00014 -0.00009 0.00040 -0.00013 -0.00026 -0.00014 0.00011 0.00000 -0.00011 0.00013 -0.00008 0.00001 0.00012 -0.00007 -0.00005 0.00008 -0.00004 -0.00001 0.00003 -0.00005 0.00007 -0.00002 -0.00004 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00017 -0.00034 0.00003 0.00006 -0.00008 0.00042 -0.00009 0.00016 -0.00039 -0.00026 0.00016 -0.00032 0.00023 0.00001 -0.00002 0.00006 0.00007 -0.00030 0.00014 -0.00003 -0.00003 0.00011 0.00014 -0.00006 0.00019 -0.00006 0.00002 -0.00033 0.00025 0.00009 -0.00028 0.00019 0.00016 -0.00010 -0.00005 0.00005 -0.00001 -0.00004 -0.00028 0.00046 -0.00032 0.00008 -0.00007 0.00017 -0.00031 0.00035 -0.00010 -0.00005 -0.00003 0.00014 0.00009 -0.00009 -0.00001 0.00007 -0.00008 0.00000 -0.00003 -0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00010 0.00037 -0.00027 0.00455 0.00480 0.00507 0.00005 0.00032 0.00113 0.00080 0.00074 0.00042 -0.00079 -0.00115 -0.00040 -0.00076 -0.00155 -0.00153 -0.00184 -0.00192 -0.00189 -0.00221 -0.00014 -0.00006 -0.00027 -0.00042 -0.00034 -0.00055 -0.00019 -0.00011 -0.00032 -0.00068 -0.00035 -0.00059 -0.00025 -0.00038 -0.00005 0.00089 0.00043 0.00021 0.00111 0.00065 0.00043 0.00065 0.00019 -0.00003 -0.00033 -0.00020 -0.00043 -0.00028 -0.00015 -0.00038 -0.00017 -0.00005 -0.00027 0.00082 0.00069 0.00033 0.00078 0.00065 0.00029 0.00099 0.00086 0.00050 -0.00022 0.00005 0.00000 0.00027 0.00012 0.00039 -0.00015 0.00022 -0.00041 -0.00004 -0.00020 0.00005 0.00006 0.00031 0.00028 0.00052 -0.00008 0.00016 0.00115 0.00143 0.00135 0.00163 0.00147 0.00175 0.00003 0.00008 -0.00022 -0.00018 0.00017 0.00013 -0.00006 -0.00011 -0.00015 -0.00011 -0.00019 -0.00015 3.58652 2.61824 2.40650 2.64592 1.88088 2.35534 2.64448 2.73856 2.77472 2.96015 2.90145 2.91534 2.08767 2.92147 2.09276 2.09553 2.94850 2.09370 2.09510 2.87506 2.08711 2.09023 2.69052 2.68501 2.67906 2.08361 2.08085 2.88684 2.08323 2.09023 2.66524 2.07287 2.66241 2.07112 2.67354 2.07017 2.06956 1.66012 1.91279 2.16872 2.04399 2.07040 1.91930 1.90925 1.91265 1.90105 1.92431 1.89703 2.01537 1.89263 1.88552 1.92191 1.88522 1.85645 2.01609 1.87939 1.91292 1.88942 1.90088 1.85863 1.98074 1.92163 1.88187 1.92783 1.88482 1.86219 2.10152 2.11180 2.06969 2.14732 2.08627 2.04948 2.11419 2.05967 2.10926 1.99288 1.82464 1.87763 1.91961 1.93408 1.91079 1.97770 1.93697 1.88914 1.89331 1.86859 1.89542 2.12938 2.06626 2.08742 2.10476 2.08075 2.09730 2.08949 2.09606 2.09764 2.08393 2.09555 2.10361 2.14322 1.90771 2.23216 1.35978 -2.82487 -0.79446 0.02675 -3.10094 -3.11064 0.05145 0.04460 -3.07649 1.11036 -2.04326 -2.04508 1.08449 -1.68901 2.45900 0.38065 1.46544 -0.66973 -2.74808 1.52546 -0.64026 -2.64552 -2.67062 1.44684 -0.55842 -0.59248 -2.75819 1.51973 1.45441 -1.70782 -0.63768 2.48328 -2.71783 0.40313 3.13474 1.09017 -1.02501 -1.05014 -3.09471 1.07330 1.04695 -0.99762 -3.11280 -0.95457 -3.06807 1.20003 1.19576 -0.91775 -2.93282 -3.06694 1.10274 -0.91233 1.43591 -0.73510 -2.76038 -2.73920 1.37298 -0.65231 -0.72502 -2.89603 1.36187 -1.58576 1.53917 0.58190 -2.57636 2.61222 -0.54603 -0.02340 3.13056 3.13453 0.00530 -3.13804 0.02025 -0.01219 -3.13708 -3.12455 0.04621 0.00505 -3.10737 -2.98796 0.16845 -0.82869 2.32771 1.21373 -1.91305 0.00864 -3.13096 3.13334 -0.00626 -0.00882 -3.13563 3.10333 -0.02348 0.00210 3.12884 -3.14149 -0.01474 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000018 0.009730 0.001701 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.993932e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 13 13 14 14 14 15 15 16 16 17 17 18 13 35 10 19 36 19 10 12 14 7 10 13 20 8 21 22 9 23 24 11 25 26 12 15 16 27 28 19 29 30 17 31 18 32 18 33 34 1.8979 1.3853 1.2734 1.4001 0.9953 1.2463 1.3994 1.4493 1.4684 1.5662 1.5355 1.5429 1.1048 1.5459 1.1074 1.109 1.5602 1.108 1.1087 1.5214 1.1045 1.1061 1.4237 1.4209 1.4177 1.1026 1.1012 1.5276 1.1024 1.1061 1.4104 1.0969 1.4089 1.096 1.4148 1.0955 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 19 10 10 12 7 7 7 10 10 13 6 6 6 8 8 21 7 7 7 9 9 23 8 8 8 11 11 25 2 2 5 9 9 12 5 5 11 1 1 1 6 6 27 5 5 5 19 19 29 11 11 17 12 12 18 15 15 18 16 16 17 3 3 4 1 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 35 36 12 14 14 10 13 20 13 20 20 8 21 22 21 22 22 9 23 24 23 24 24 11 25 26 25 26 26 5 6 6 12 15 15 11 16 16 6 27 28 27 28 28 19 29 30 29 30 30 17 31 31 18 32 32 18 33 33 17 34 34 4 14 14 95.1275 109.6142 124.257 117.1088 118.6295 109.9441 109.3968 109.5775 108.9449 110.2696 108.6828 115.491 108.4265 108.0315 110.1188 108.0117 106.3629 115.5306 107.6728 109.6041 108.2573 108.906 106.4838 113.4912 110.0905 107.8267 110.455 108.0111 106.6811 120.4027 121.013 118.5733 123.0233 119.5402 117.4298 121.1312 118.0113 120.8541 114.1998 104.5177 107.5986 109.9813 110.8186 109.4705 113.3319 110.9598 108.2456 108.4814 107.0638 108.5916 121.9994 118.3933 119.6006 120.5896 119.2227 120.1669 119.7203 120.0958 120.1838 119.4023 120.0659 120.5264 122.8036 109.2825 127.9086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 35 35 35 36 36 12 12 14 14 10 10 14 14 10 10 10 12 12 12 10 10 10 13 13 13 20 20 20 7 7 13 13 20 20 7 7 7 10 10 10 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 25 25 26 26 9 9 15 15 9 9 12 12 5 5 11 11 5 5 29 29 30 30 11 11 31 31 12 12 32 32 15 15 33 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 13 13 13 19 19 10 10 10 10 12 12 12 12 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 6 27 28 4 14 2 6 2 6 11 16 11 16 19 29 30 19 29 30 8 21 22 8 21 22 8 21 22 2 5 2 5 2 5 1 27 28 1 27 28 1 27 28 9 23 24 9 23 24 9 23 24 11 25 26 11 25 26 11 25 26 12 15 12 15 12 15 5 16 5 16 17 31 17 31 18 32 18 32 3 4 3 4 3 4 18 33 18 33 17 34 17 34 16 34 16 77.6486 -162.1283 -45.8101 1.5295 -177.6892 -178.2914 2.9021 2.513 -176.2935 63.6643 -117.004 -117.1515 62.1802 -96.6839 140.9781 21.9154 84.0736 -38.2645 -157.3272 87.4102 -36.6805 -151.5617 -152.9915 82.9178 -31.9634 -33.9357 -158.0265 87.0923 83.3706 -97.8306 -36.5028 142.2961 -155.6987 23.1002 179.5565 62.4374 -58.7406 -60.2319 -177.351 61.471 59.9485 -57.1707 -178.3487 -54.6739 -175.776 68.7816 68.5278 -52.5743 -168.0167 -175.7126 63.1853 -52.2571 82.2247 -42.1576 -158.1772 -156.9893 78.6284 -37.3912 -41.5973 -165.9795 78.0009 -90.8445 88.1852 33.3402 -147.63 149.6625 -31.3077 -1.3322 179.355 179.6188 0.3061 -179.7852 1.1571 -0.7018 -179.7595 -179.0397 2.6179 0.294 -178.0484 -171.263 9.5694 -47.5579 133.2744 69.4576 -109.7101 0.4932 -179.3952 179.5398 -0.3485 -0.5152 -179.6656 177.8115 -1.3389 0.129 179.2754 -179.9827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.2196999999998 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0.000000 8.113319 5.160389 0.995295 2.412024 4.455584 6.666611 6.954399 6.913417 5.662278 5.271031 5.649880 5.129869 7.744596 3.266659 6.646043 5.738399 7.126437 6.717639 1.971379 7.012237 6.510381 8.040011 7.358053 7.729497 4.769332 5.998011 8.726792 7.717728 3.486725 3.573784 7.266311 5.745097 8.033259 7.384571 7.210799 0.000000 0.3682128 0.2962599 0.2414633 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= 228 228 228 228 228 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 58419 LenC2= 10620 LenP2D= 34480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.93D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 228 228 228 228 228 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1220.64657353040 -1220.55486467841 0.091708851991 -1220.89688536104 -0.342020682629 -1220.91594319377 -0.019057832728 -1221.03508205983 -0.119138866069 -1221.03878167024 -0.003699610405 -1221.03901276232 -0.000231092078 -1221.03912972436 -0.000116962047 -1221.03914432930 -0.000014604932 -1221.03892408318 0.000220246121 -1221.03892411800 -0.000000034830 -1221.03892479501 -0.000000677008 -1221.03892511672 -0.000000321708 -1221.03892516091 -0.000000044191 -1221.03892516535 -0.000000004440 -1221.03892516543 -0.000000000081 -1221.03892516544 -0.000000000009 -1221.03892516544 0.000000000001 -1221.03892517 18 1.216821346769e+03 -6.152488921902e+03 2.071895284436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02855954e+00 7.61005558e-01 -4.99521570e-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 16 8 8 8 7 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 0.013414955 0.002076966 0.044289355 0.028252167 -0.060730624 -0.015404273 -0.017648087 -0.019703172 0.012102941 0.024486896 0.033462045 -0.053886833 -0.003991806 0.004524827 -0.001662373 -0.005345481 0.007778367 0.000333080 0.006247618 0.003705016 -0.009247586 0.007753773 0.006881348 -0.011674172 -0.007071460 -0.010681151 -0.012672240 -0.038398196 0.046562586 0.009050612 -0.002045475 -0.004397244 -0.005697484 0.005684926 -0.007456455 0.002170367 0.006898201 0.002638936 -0.016238895 0.011740079 -0.002204841 0.013242342 0.000035947 0.004663148 -0.002834602 0.000390858 -0.005209808 0.002308501 -0.004919905 0.010637401 0.001633745 -0.005963810 0.002215506 0.010243717 -0.020013437 -0.027825151 0.041325662 0.003524892 -0.008164723 -0.004076123 -0.000540785 0.000864775 0.001544072 -0.000023455 0.000897819 0.002393766 0.000528612 -0.001170390 0.000428401 0.000327925 -0.000129599 0.000652234 0.002289807 0.007901058 0.003270881 0.000837475 0.003024216 0.003680936 -0.003003137 -0.001842043 0.000839014 -0.003150328 0.000518488 0.001375775 0.005228317 0.000912025 -0.007588209 -0.005064904 0.011273745 -0.005451508 -0.000006205 0.002076754 -0.003873994 0.001305890 -0.003002046 0.002098388 -0.002148332 0.003804351 0.000770277 -0.001719066 0.000954638 0.003938285 -0.000995938 -0.007786250 -0.006619165 0.003101468 0.002929483 -0.000764894 0.060730624 0.014146894 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1221.06138078565 -1221.06140631493 -0.000025529277 -1221.06140520561 0.000001109323 -1221.06140661913 -0.000001413522 -1221.06140665792 -0.000000038793 -1221.06140666678 -0.000000008858 -1221.06140666852 -0.000000001738 -1221.06140666858 -0.000000000064 -1221.06140666861 -0.000000000024 -1221.06140666860 0.000000000009 -1221.06140667 10 1.215966826423e+03 -6.093523172190e+03 2.042812640549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.066668 -18.823175 -18.781732 -18.740550 -14.050812 -10.051592 -10.005603 -9.961359 -9.957055 -9.926681 -9.924809 -9.919885 -9.919580 -9.918028 -9.917445 -9.914741 -9.904132 -9.902147 -9.897555 -7.668697 -5.691806 -5.687275 -5.677397 -1.030528 -0.957705 -0.950757 -0.875206 -0.787044 -0.753272 -0.721049 -0.707256 -0.688029 -0.681957 -0.649243 -0.613133 -0.587761 -0.574270 -0.557227 -0.544239 -0.526294 -0.498582 -0.471288 -0.463254 -0.461020 -0.436972 -0.430785 -0.426836 -0.418293 -0.408395 -0.401080 -0.395554 -0.384360 -0.379338 -0.366725 -0.361161 -0.355074 -0.350489 -0.346369 -0.334691 -0.329623 -0.324641 -0.319091 -0.308866 -0.298651 -0.295980 -0.289713 -0.287610 -0.270859 -0.254197 -0.246902 -0.229988 -0.214663 -0.210109 -0.193213 -0.063061 -0.057212 -0.048502 -0.031482 0.012526 0.026217 0.034837 0.071403 0.079685 0.086853 0.096553 0.104115 0.112302 0.115034 0.119815 0.124359 0.125203 0.130564 0.134111 0.139202 0.145017 0.150970 0.157438 0.164649 0.170013 0.175232 0.183408 0.189464 0.189959 0.194027 0.204506 0.224777 0.229569 0.231177 0.237645 0.243668 0.252005 0.263999 0.268992 0.272857 0.289063 0.297378 0.305009 0.306309 0.315516 0.325283 0.330853 0.345476 0.350025 0.352622 0.357908 0.360884 0.362562 0.366074 0.375518 0.385961 0.389279 0.401442 0.403010 0.408994 0.424117 0.429469 0.442778 0.448203 0.455333 0.460102 0.466087 0.471570 0.480255 0.490896 0.500777 0.509355 0.515338 0.519683 0.543499 0.549585 0.562619 0.573691 0.593596 0.607602 0.611284 0.615089 0.625516 0.639499 0.658045 0.665610 0.674803 0.681948 0.696531 0.706578 0.739227 0.752600 0.764395 0.767672 0.795177 0.833576 0.844673 0.853128 0.874387 0.885343 0.897346 0.901033 0.913064 0.920638 0.943157 0.951414 0.971143 0.987595 1.000924 1.001567 1.022620 1.051926 1.064701 1.071395 1.096059 1.117809 1.124232 1.133550 1.139558 1.149298 1.178497 1.194151 1.222768 1.240206 1.277587 1.308577 1.335049 1.366747 1.403234 1.453808 1.497350 1.560427 1.570248 1.676701 1.760184 5.136964 5.166892 5.168100 7.375181 22.312927 22.371442 22.444231 22.532472 22.551292 22.572368 22.584521 22.598976 22.656629 22.665105 22.685497 22.688727 22.691180 22.778457 31.556925 41.435085 41.513230 41.586793 191.605192 121.096217 29.116188 29.116932 29.117184 22.045068 15.957732 15.957035 15.955669 15.955245 15.954576 15.957310 15.954111 15.956715 15.955698 15.955878 15.954575 15.957648 15.958134 15.956197 18.391162 17.451866 17.458622 17.472789 2.512721 2.416160 2.821521 2.104222 1.537009 1.429957 1.517784 1.617118 1.670880 1.733723 1.770167 1.616113 1.825639 1.648037 1.538366 1.520810 1.413387 1.418767 1.497542 1.406204 1.172039 1.598110 1.361932 1.371058 2.037448 1.111123 1.203773 1.292357 1.560607 1.317770 1.599562 1.385338 1.680047 1.716335 1.507606 1.452728 1.266463 1.537946 1.349456 1.536660 1.399307 1.408593 2.193251 1.478770 1.668096 1.745475 2.129688 1.259100 1.976129 2.164556 1.833413 2.216688 1.603752 1.460277 2.045096 1.849103 1.609109 1.723833 1.542368 1.512792 1.418710 1.337297 1.367687 1.264529 1.530480 1.089628 1.431797 1.231943 1.295030 1.478708 1.331561 1.413980 1.790911 1.401249 1.502828 1.409118 1.803355 1.398238 1.390520 1.694222 1.411339 1.450446 1.171325 1.208256 1.242212 1.464648 1.599352 1.527101 1.460720 1.433373 1.477731 1.527275 1.325918 1.519679 1.612709 1.604625 2.176821 1.652771 1.604524 1.696652 1.699600 2.266904 2.082332 1.973829 1.735889 1.961630 2.015906 1.908404 1.992919 2.160174 2.263270 1.742708 2.029354 2.115108 2.163037 2.112696 2.662283 2.587432 2.480418 2.200463 2.190381 2.486921 2.736917 2.234183 1.871632 2.251154 2.026579 2.072764 2.446132 2.159429 2.599403 3.003859 2.502258 2.085426 2.240238 2.148626 2.460100 2.547880 2.152789 2.133009 2.446565 2.864563 2.306259 2.520576 2.325324 2.527167 2.799417 2.910907 2.687934 2.847181 2.774006 2.711320 2.835408 2.885855 2.897495 2.856798 2.859250 2.964088 2.860752 2.802367 2.986807 2.970198 2.880418 2.947066 2.798260 2.952306 2.777358 2.661823 2.770799 2.702713 2.730356 2.704885 2.571077 3.045282 2.780224 2.823695 2.904784 2.989130 2.798855 2.929546 3.075779 2.990380 4.672800 4.243348 5.137510 5.295781 13.848557 13.891128 13.880899 29.689243 57.408979 57.403199 57.407599 57.406039 57.409388 57.404034 57.404305 57.395540 57.398533 57.391895 57.392635 57.384733 57.389043 57.385358 80.071809 105.854973 105.843060 105.841381 495.121276 1.215966826423D+03 PT3585.700S Mon Oct 2 21:03:19 2017 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 S O O O N 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 -0.030743 -0.245741 -0.415381 -0.207700 -0.280675 -0.023640 -0.477857 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5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74102 1.22740 0.97692 1.00962 1.06651 0.88644 1.80972 1.79335 1.79341 0.20992 0.21151 0.21239 0.83551 0.63909 0.62764 0.97936 0.50508 0.52621 1.13250 0.85919 0.96879 0.86878 1.26691 1.07463 1.03975 0.42229 0.25268 0.39027 1.13237 0.85938 0.95457 0.88753 1.13651 1.15064 1.15822 0.37096 0.38590 0.37385 1.13254 0.85915 0.97735 0.85662 1.15311 1.12694 1.09552 0.40936 0.37637 0.24185 1.15916 0.83100 0.81111 0.77324 0.96070 0.94468 1.18307 0.09133 0.06989 0.43387 1.17431 0.81401 0.72710 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0.20866 0.00999 0.12630 1.17472 0.81396 0.81596 0.21611 0.75844 0.74945 0.90523 0.13283 0.11006 0.10345 0.51314 0.22453 0.51178 0.25105 0.51318 0.28160 0.51393 0.27775 0.51371 0.27398 0.50717 0.21453 0.51394 0.27846 0.51115 0.21950 0.50688 0.19970 0.50741 0.22260 0.49672 0.20223 0.51577 0.24492 0.51423 0.23827 0.51548 0.25420 0.51521 0.25140 0.48910 0.38600 0.47170 0.14480 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 S O O O N 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 -0.051080 -0.275787 -0.409931 -0.228809 -0.258062 -0.048411 -0.441426 -0.400892 -0.583645 0.152060 0.422827 0.242066 -0.822359 -0.476749 -0.398736 -0.360191 -0.245481 -0.239137 0.219791 0.262324 0.237168 0.205218 0.208313 0.212305 0.278299 0.207598 0.269349 0.293424 0.269988 0.301053 0.239308 0.247499 0.230319 0.233389 0.124900 0.383499 0.00000 -1.17019141e+00 8.42331108e-01 -3.19503855e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9743 2.1410 -0.8121 3.7537 -120.3166 -112.2086 -121.7606 8.1828 -8.7678 -0.9062 -2.2213 5.8867 -3.6654 8.1828 -8.7678 -0.9062 -149.7105 12.4307 -75.8218 -79.2130 7.8003 -62.1555 -78.5613 0.0919 -34.1245 -22.4697 -3214.3242 -2201.6942 -1671.9793 226.6078 -340.2467 111.9947 31.2865 -371.3798 -40.7644 -820.4320 -851.6358 -586.0432 85.9696 -8.5816 45.5756 0 -1221.0614067 3.525E-9 2.483E-5 -1.6514804,4.3766057,-2.7251253,6.0837014,-6.5186773,-0.6737561 C01 [X(C14H17N1O3S1)] -1.1701914 0.8423311 -0.3195039 @ -0.000020838 0.000034530 -0.000035342 0.000041290 -0.000024714 -0.000026013 -0.000036365 -0.000023043 -0.000000306 0.000016837 0.000005298 -0.000042590 -0.000034029 -0.000002536 0.000002256 0.000006940 -0.000009381 0.000046748 0.000072888 -0.000000992 -0.000062605 0.000012551 0.000061201 -0.000000662 0.000002978 -0.000053227 -0.000053750 -0.000004672 0.000054920 0.000084331 0.000010445 0.000033183 0.000012227 0.000000848 -0.000051062 -0.000012047 0.000001076 -0.000002221 0.000013057 -0.000008739 0.000037029 0.000039127 0.000011529 -0.000014504 0.000022317 -0.000022944 0.000019006 -0.000016830 0.000010788 -0.000006050 -0.000000084 0.000003843 0.000001804 -0.000009533 -0.000029040 0.000027588 0.000058576 -0.000013908 -0.000019760 0.000000493 -0.000001260 0.000004790 -0.000012973 -0.000022441 -0.000014994 0.000012662 -0.000010814 -0.000004330 0.000008805 0.000011142 -0.000014324 0.000004983 -0.000006443 0.000020414 0.000012161 0.000001112 0.000009604 0.000018812 -0.000004373 -0.000009010 -0.000013539 -0.000013325 -0.000017201 0.000017595 -0.000008862 -0.000018075 0.000000227 0.000015514 0.000005823 -0.000018592 0.000000916 -0.000000252 -0.000000314 0.000003989 0.000006232 -0.000001724 0.000005848 -0.000002067 -0.000003415 0.000007626 0.000001871 -0.000005587 -0.000003258 -0.000054271 -0.000015009 0.000003153 0.000018722 -0.000023461 262.2196999999998 AuxInfo=1/0/N:17,18,8,15,9,7,16,14,13,11,6,12,19,10,5,3,4,2,1/CRV:1.3,2.3,4.3,7.3,10.3,12.3,13.3,14.3,17.1,18.1/rA:36SO1OO1NCCCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s2s5s6;s9;s5s11;s1s6;s5;s11;s12;s15;s16s17;s3s4s14;s6;s7;s7;s8;s8;s9;s9;s13;s13;s14;s14;s15;s16;s17;s18;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000145994 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H17NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.2196999999998 0 1 AuxInfo=1/0/N:17,18,8,15,9,7,16,14,13,11,6,12,19,10,5,3,4,2,1/CRV:1.3,2.3,4.3,7.3,10.3,12.3,13.3,14.3,17.1,18.1/rA:36SO1OO1NCCCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s2s5s6;s9;s5s11;s1s6;s5;s11;s12;s15;s16s17;s3s4s14;s6;s7;s7;s8;s8;s9;s9;s13;s13;s14;s14;s15;s16;s17;s18;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4891.inp" -scrdir="/scratch/" chk=000145994-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 000145994 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 32 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000216 0.000069 0.127358 0.028795 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.293546e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1613.6822955049 232 536 232 74 74 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 36 36 36 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 0 262.2196999999998 AuxInfo=1/0/N:17,18,8,15,9,7,16,14,13,11,6,12,19,10,5,3,4,2,1/CRV:1.3,2.3,4.3,7.3,10.3,12.3,13.3,14.3,17.1,18.1/rA:36SO1OO1NCCCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s2s5s6;s9;s5s11;s1s6;s5;s11;s12;s15;s16s17;s3s4s14;s6;s7;s7;s8;s8;s9;s9;s13;s13;s14;s14;s15;s16;s17;s18;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.424442 0.000000 7.265940 4.503109 0.000000 6.747209 3.746306 2.324669 0.000000 4.128558 2.320219 3.701241 2.904329 0.000000 2.895404 2.448257 6.016434 4.692499 2.524131 0.000000 4.285527 3.227645 6.495672 4.695854 3.416594 1.566233 0.000000 5.480399 4.299523 6.559087 4.538861 3.702523 2.631922 1.545915 0.000000 5.955252 4.242180 5.357452 3.348148 3.002440 3.169396 2.627391 1.560212 0.000000 3.249370 1.273396 4.576178 3.550554 1.399381 1.535453 2.539945 3.382329 3.264096 0.000000 5.587741 4.405492 5.165658 3.679650 2.502162 3.230978 3.375123 2.577028 1.521353 3.226651 0.000000 4.741645 3.667208 4.443758 3.515577 1.449256 2.954100 3.696348 3.470494 2.588887 2.518298 1.423722 0.000000 1.897943 2.830113 7.044487 5.949952 3.714597 1.542871 2.537442 3.900374 4.677100 2.505255 4.735898 4.309977 0.000000 4.986782 2.721448 2.388790 2.495263 1.468364 3.860099 4.690422 4.976054 4.052758 2.446841 3.595198 2.509124 4.853972 0.000000 6.505944 5.774485 6.198614 4.855023 3.775340 4.348977 4.448869 3.398644 2.542619 4.555101 1.420869 2.430970 5.764132 4.773450 0.000000 5.010514 4.628079 4.960620 4.591316 2.457661 3.936692 4.915681 4.706955 3.884954 3.556002 2.471266 1.417700 5.055807 3.109126 2.805688 0.000000 6.716327 6.434326 6.581041 5.682833 4.273361 5.076414 5.508721 4.656783 3.855569 5.208831 2.476275 2.824953 6.350440 5.120759 1.410392 2.437974 0.000000 6.037655 5.950774 6.029385 5.572454 3.759925 4.906365 5.707618 5.201496 4.385578 4.802891 2.864846 2.455139 6.040966 4.429579 2.443219 1.408886 1.414783 0.000000 6.305139 3.476330 1.400065 1.246300 2.503291 4.722236 5.119343 5.164023 4.011660 3.357937 3.922910 3.298161 5.858276 1.527610 5.086155 4.105236 5.645551 5.228632 0.000000 3.071169 3.309678 6.317973 5.075535 2.633723 1.104821 2.198494 2.718385 3.139953 2.180284 2.775277 2.525641 2.166366 4.072812 3.639528 3.270264 4.201492 4.048265 5.041704 0.000000 4.688409 2.876829 6.141158 4.294762 3.572754 2.185412 1.107440 2.189528 2.957680 2.590087 3.937325 4.171105 2.956898 4.599736 5.153108 5.485634 6.268207 6.411080 4.812503 3.073104 0.000000 4.406561 3.995761 7.578046 5.785570 4.422999 2.181322 1.108965 2.163298 3.551840 3.434051 4.274384 4.640983 2.547859 5.721993 5.171980 5.751494 6.192878 6.447776 6.211401 2.698379 1.774316 0.000000 6.378464 4.993192 7.132723 4.946142 4.635163 3.553159 2.158111 1.107979 2.178306 4.252109 3.474968 4.477855 4.663501 5.795524 4.172809 5.747072 5.512846 6.187902 5.761509 3.774512 2.446134 2.484683 0.000000 5.563547 5.024059 7.315359 5.411553 4.207285 2.956171 2.183828 1.108672 2.187318 3.975552 2.690364 3.664979 4.104257 5.582452 3.093467 4.670947 4.241270 4.917987 5.934373 2.659874 3.095388 2.442495 1.775913 0.000000 5.960151 3.643207 4.523656 2.378831 2.677447 3.255556 2.768976 2.199552 1.104487 2.909272 2.169988 2.762540 4.709368 3.455876 3.400142 4.150186 4.600001 4.902377 3.171069 3.525534 2.692128 3.813505 2.642305 3.093834 0.000000 7.041551 5.278859 5.842625 3.757908 3.985270 4.240522 3.515952 2.171276 1.106126 4.352041 2.139786 3.415369 5.724734 4.880913 2.643151 4.576187 4.030722 4.826897 4.590947 4.149655 3.784223 4.312493 2.345138 2.616982 1.773352 0.000000 2.422197 3.904067 8.044122 6.814123 4.582624 2.181455 2.791448 4.030701 5.069170 3.469402 5.153831 4.929038 1.102582 5.829558 5.998827 5.610874 6.579923 6.407494 6.811018 2.482381 3.413213 2.382057 4.713455 3.998694 5.291616 6.034626 0.000000 2.465467 2.616312 7.081583 5.980381 4.137393 2.191042 2.772702 4.294045 5.089288 2.767467 5.387214 4.979965 1.101165 5.087848 6.537768 5.852678 7.232523 6.932634 5.943028 3.089328 2.784684 2.736539 4.879251 4.704581 4.924311 6.116852 1.799344 0.000000 5.389144 3.676441 2.539200 3.233271 2.128260 4.574895 5.535539 5.701771 4.680053 3.294827 3.901575 2.675885 5.539417 1.102410 4.840978 2.751344 4.890715 3.991247 2.148623 4.564832 5.577852 6.546542 6.585452 6.166494 4.240147 5.432324 6.469452 5.902084 0.000000 4.648473 2.265491 2.690889 3.104822 2.096815 4.008570 4.937649 5.520961 4.819490 2.498247 4.506612 3.388701 4.690613 1.106120 5.745087 3.936898 6.091283 5.319110 2.132778 4.413169 4.714872 5.889690 6.310174 6.179414 4.140780 5.720270 5.749922 4.752236 1.793418 0.000000 7.307375 6.504678 6.933079 5.366947 4.663770 4.956556 4.733094 3.422310 2.716424 5.312218 2.168944 3.423153 6.368472 5.673356 1.096903 3.902576 2.172729 3.435774 5.801037 4.308228 5.430113 5.348590 3.951594 3.015695 3.691715 2.410409 6.488004 7.099214 5.822616 6.642932 0.000000 4.723621 4.566274 4.861926 4.944130 2.653616 4.265338 5.466932 5.512241 4.760812 3.686608 3.455948 2.174435 5.147505 2.970916 3.901201 1.095982 3.434525 2.176703 4.204773 3.708028 5.958050 6.284049 6.572805 5.537951 4.863804 5.535031 5.795971 5.902729 2.389038 3.592176 4.998098 0.000000 7.631030 7.518891 7.531535 6.653588 5.368815 6.055621 6.408910 5.446642 4.719379 6.283903 3.463062 3.920399 7.285085 6.184540 2.176885 3.433486 1.095486 2.181784 6.654621 5.130793 7.212997 7.009269 6.214481 4.899526 5.535756 4.716570 7.414323 8.202273 5.893422 7.165697 2.501550 4.344643 0.000000 6.532784 6.767526 6.662782 6.487824 4.631730 5.792908 6.705338 6.258935 5.480687 5.673514 3.959979 3.446478 6.790590 5.147112 3.439690 2.174946 2.185181 1.095168 6.020072 4.897917 7.427919 7.399603 7.254848 5.914327 5.979597 5.900202 7.129664 7.718446 4.529764 5.969798 4.345446 2.508411 2.521881 0.000000 1.385310 2.612240 6.366780 6.110700 3.767517 3.177786 4.536008 5.783278 6.030073 2.884439 5.743112 4.740097 2.447700 4.272207 6.842590 5.101123 7.108153 6.329711 5.550833 3.631702 4.644245 4.873646 6.642980 6.103332 5.785487 7.135873 3.335844 2.555592 4.742910 3.682341 7.699290 4.677670 8.108739 6.855716 0.000000 8.113319 5.160390 0.995295 2.412024 4.455584 6.666612 6.954399 6.913417 5.662279 5.271032 5.649880 5.129869 7.744597 3.266660 6.646043 5.738400 7.126438 6.717639 1.971379 7.012237 6.510382 8.040011 7.358053 7.729497 4.769332 5.998012 8.726793 7.717728 3.486725 3.573784 7.266311 5.745097 8.033259 7.384571 7.210799 0.000000 C14H17NO3S 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 0 262.2196999999998 AuxInfo=1/0/N:17,18,8,15,9,7,16,14,13,11,6,12,19,10,5,3,4,2,1/CRV:1.3,2.3,4.3,7.3,10.3,12.3,13.3,14.3,17.1,18.1/rA:36SO1OO1NCCCCC3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s2s5s6;s9;s5s11;s1s6;s5;s11;s12;s15;s16s17;s3s4s14;s6;s7;s7;s8;s8;s9;s9;s13;s13;s14;s14;s15;s16;s17;s18;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3682127 0.2962599 0.2414633 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= 11628 NPrTT= 58419 LenC2= 10620 LenP2D= 34480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.93D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 227 227 228 228 228 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1220.66770645245 -1220.48723319353 0.180473258918 -1220.89625930581 -0.409026112286 -1220.93054788196 -0.034288576149 -1221.05583117595 -0.125283293984 -1221.06102040416 -0.005189228213 -1221.06138626944 -0.000365865284 -1221.06148229149 -0.000096022049 -1221.06149705535 -0.000014763860 -1221.06141007594 0.000086979409 -1221.06140977397 0.000000301971 -1221.06141063458 -0.000000860605 -1221.06141081590 -0.000000181327 -1221.06141084148 -0.000000025578 -1221.06141084504 -0.000000003555 -1221.06141084526 -0.000000000224 -1221.06141084524 0.000000000016 -1221.06141084522 0.000000000020 -1221.06141085 18 1.215967011280e+03 -6.093523333626e+03 2.042812615996e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605106. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 3.03D+02 6.18D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 9.87D+01 2.18D+00. 108 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 2.88D-01 5.38D-02. 108 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 2.00D-04 1.07D-03. 75 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 3.23D-08 1.99D-05. 10 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 3.26D-12 1.65D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 1.40D-15 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 519 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.799 18.301 179.504 6.208 -4.589 181.218 253.833 54.899 338.235 13.172 -15.356 361.988 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3297.600S Mon Oct 2 21:17:46 2017 -88.06666 -18.82318 -18.78174 -18.74055 -14.05080 -10.05159 -10.00560 -9.96135 -9.95705 -9.92668 -9.92480 -9.91989 -9.91957 -9.91803 -9.91745 -9.91475 -9.90413 -9.90214 -9.89755 -7.66869 -5.69180 -5.68727 -5.67739 -1.03053 -0.95770 -0.95076 -0.87520 -0.78705 -0.75327 -0.72105 -0.70725 -0.68803 -0.68196 -0.64924 -0.61313 -0.58776 -0.57427 -0.55723 -0.54424 -0.52630 -0.49858 -0.47128 -0.46325 -0.46102 -0.43697 -0.43078 -0.42684 -0.41829 -0.40839 -0.40108 -0.39555 -0.38436 -0.37934 -0.36673 -0.36116 -0.35507 -0.35049 -0.34637 -0.33469 -0.32962 -0.32464 -0.31909 -0.30887 -0.29865 -0.29598 -0.28972 -0.28761 -0.27086 -0.25420 -0.24691 -0.23000 -0.21466 -0.21011 -0.19321 -0.06306 -0.05721 -0.04851 -0.03149 0.01253 0.02621 0.03484 0.07140 0.07968 0.08684 0.09656 0.10413 0.11231 0.11503 0.11983 0.12435 0.12520 0.13058 0.13411 0.13921 0.14503 0.15097 0.15743 0.16465 0.17002 0.17523 0.18341 0.18946 0.18995 0.19403 0.20451 0.22476 0.22957 0.23119 0.23765 0.24366 0.25201 0.26406 0.26900 0.27286 0.28906 0.29741 0.30503 0.30635 0.31552 0.32530 0.33085 0.34547 0.35003 0.35263 0.35792 0.36088 0.36256 0.36612 0.37551 0.38597 0.38930 0.40145 0.40301 0.40900 0.42412 0.42948 0.44279 0.44820 0.45533 0.46014 0.46609 0.47161 0.48026 0.49089 0.50080 0.50936 0.51537 0.51976 0.54353 0.54960 0.56263 0.57368 0.59360 0.60761 0.61129 0.61509 0.62552 0.63951 0.65805 0.66560 0.67481 0.68197 0.69656 0.70657 0.73923 0.75262 0.76441 0.76764 0.79522 0.83358 0.84469 0.85315 0.87438 0.88534 0.89733 0.90103 0.91307 0.92066 0.94318 0.95142 0.97116 0.98760 1.00093 1.00155 1.02264 1.05193 1.06471 1.07141 1.09605 1.11782 1.12425 1.13355 1.13957 1.14930 1.17851 1.19416 1.22279 1.24022 1.27759 1.30858 1.33506 1.36675 1.40323 1.45380 1.49735 1.56044 1.57024 1.67670 1.76016 5.13695 5.16689 5.16812 7.37520 22.31292 22.37144 22.44424 22.53247 22.55130 22.57236 22.58453 22.59898 22.65662 22.66511 22.68550 22.68873 22.69118 22.77845 31.55693 41.43508 41.51322 41.58679 191.60520 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 S O O O N 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 -0.051036 -0.275662 -0.409974 -0.228864 -0.257841 -0.047995 -0.441552 -0.400939 -0.583368 0.151689 0.422522 0.241985 -0.822481 -0.476788 -0.398658 -0.360191 -0.245490 -0.239115 0.219942 0.262196 0.237151 0.205226 0.208302 0.212295 0.278254 0.207576 0.269365 0.293450 0.269972 0.301050 0.239316 0.247537 0.230337 0.233399 0.124888 0.383502 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O O N C C C C C C C C C C C C C C 0.073852 -0.275662 -0.026471 -0.228864 -0.257841 0.214201 0.000825 0.019657 -0.097539 0.151689 0.422522 0.241985 -0.259666 0.094234 -0.159342 -0.112654 -0.015153 -0.005716 0.219942 0.00000 -1.28141936e+00 -7.30610082e-01 7.72636266e-02 1.64798532e+02 1.83009904e+01 1.79503926e+02 6.20839000e+00 -4.58944338e+00 1.81218181e+02 -8.6067 -0.0010 0.0015 0.0023 1.5929 6.5174 8.9682 39.8712 46.9829 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.9417 39.8214 46.9336 59.7296 87.7355 95.6545 114.5772 120.5085 169.6758 200.4143 221.4080 237.6316 277.0757 298.8950 308.1139 323.6608 334.5444 340.6136 363.3191 410.5154 440.2327 463.7094 469.5428 493.5535 537.5553 558.1369 569.8199 621.3320 631.0709 645.7002 673.8486 692.9483 710.0554 744.4351 765.5007 773.7531 788.8067 839.0259 852.2836 854.5557 870.2204 884.7519 911.3502 954.4224 971.4409 989.2227 999.1264 1017.3054 1025.3792 1044.6495 1053.1218 1056.7331 1079.4148 1097.9036 1122.9460 1151.7876 1173.7993 1182.6065 1201.5497 1214.0897 1229.7185 1243.7478 1258.9800 1260.5654 1266.3672 1294.6065 1296.8324 1325.9069 1335.0199 1341.3522 1349.1002 1364.1799 1377.5206 1387.4835 1408.7382 1422.2086 1440.6402 1461.3533 1471.0832 1484.1651 1492.5539 1572.0862 1585.7676 1609.0541 1678.9765 2443.6565 2968.9013 2978.8774 2998.8861 3012.7631 3022.5302 3029.4745 3040.7918 3044.1694 3064.2317 3086.4252 3119.6535 3121.0365 3132.0513 3145.6612 3165.6485 3522.0737 5.6581 7.7827 8.9233 10.7377 4.8450 5.0541 4.3386 5.0438 4.1215 2.6484 4.8013 2.5252 3.3884 1.2680 2.8805 3.0336 3.9991 4.4665 3.3607 5.0621 2.4140 2.1863 3.1727 3.4083 4.0801 3.6049 3.6778 1.9501 1.9816 5.2731 3.4032 4.4388 3.8981 3.3963 1.8014 1.5799 1.8960 3.1535 2.1019 2.7268 1.8282 1.7833 2.1859 1.4112 1.7229 1.3274 3.1212 3.2282 3.5559 2.3292 1.9647 2.8348 2.6130 2.5475 1.9367 1.2332 1.0791 1.2227 1.6136 1.3432 1.4622 1.3686 1.2460 1.7949 1.9178 1.3847 1.4068 1.3693 1.5905 1.3743 1.5410 1.6023 5.4787 1.9514 1.1588 1.1072 2.4068 1.1020 1.0901 2.5190 1.1096 7.1750 6.8725 6.4816 8.7224 1.0379 1.0598 1.0624 1.0647 1.0607 1.0940 1.0912 1.0580 1.0990 1.1003 1.0990 1.1069 1.0871 1.0881 1.0940 1.1008 1.0642 0.0002 0.0073 0.0116 0.0226 0.0220 0.0272 0.0336 0.0432 0.0699 0.0627 0.1387 0.0840 0.1533 0.0667 0.1611 0.1872 0.2637 0.3053 0.2614 0.5026 0.2757 0.2770 0.4121 0.4892 0.6946 0.6616 0.7036 0.4436 0.4650 1.2953 0.9105 1.2558 1.1579 1.1090 0.6220 0.5573 0.6951 1.3080 0.8996 1.1732 0.8157 0.8225 1.0697 0.7574 0.9580 0.7653 1.8357 1.9684 2.2028 1.4976 1.2838 1.8651 1.7938 1.8092 1.4389 0.9639 0.8760 1.0075 1.3726 1.1665 1.3028 1.2474 1.1636 1.6804 1.8121 1.3674 1.3940 1.4183 1.6702 1.4568 1.6525 1.7569 6.1252 2.2134 1.3549 1.3195 2.9431 1.3865 1.3899 3.2693 1.4564 10.4478 10.1823 9.8872 14.4869 3.6517 5.5036 5.5544 5.6417 5.6723 5.8883 5.9006 5.7639 6.0004 6.0871 6.1680 6.3469 6.2390 6.2889 6.3781 6.4996 7.7784 0.0217 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