Gaussian 09 GINC-KIMIK2073 CBGUSER 000266157 EM64L-G09RevD.01 4-Mar-2018 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 337.2599031999998 0 1 AuxInfo=1/0/N:21,22,19,20,17,11,12,14,15,16,18,13,3,10,6,7,8,9,4,5,1,2/E:(1,2)(6,7)(8,9)(15,16,17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:40SSFOOO1O1O1O1NCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1;s1;s2;s2;;s10;s10;s10;s4s11;s5s12;s13;s13;s3s16;s17;s18s19;s1;s2;s11;s11;s12;s12;s14;s14;s15;s15;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27001.inp" -scrdir="/scratch/" chk=000266157.chk nprocshared=4 mem=3GB #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 000266157 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 32 32 19 16 16 16 16 16 16 14 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 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 2 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 (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 1 1 1 1 2 2 2 2 3 4 5 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 21 22 22 22 4 6 7 21 5 8 9 22 18 14 15 11 12 13 14 23 24 15 25 26 16 17 27 28 29 30 18 31 19 32 20 20 33 34 35 36 37 38 39 40 1.6922 1.4552 1.4324 1.721 1.6926 1.4587 1.4322 1.7152 1.3348 1.4325 1.4325 1.4842 1.4809 1.4093 1.5407 1.121 1.1133 1.5428 1.1172 1.1147 1.4151 1.42 1.108 1.106 1.1082 1.1059 1.3932 1.0857 1.3914 1.0877 1.3951 1.4 1.0917 1.0853 1.0997 1.1027 1.1202 1.1241 1.1003 1.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 7 5 5 5 8 8 9 1 2 11 11 12 10 10 10 14 14 23 10 10 10 15 15 25 10 10 16 4 4 4 11 11 27 5 5 5 12 12 29 13 13 18 13 13 19 3 3 16 17 17 20 18 18 19 1 1 1 35 35 36 2 2 2 38 38 39 1 1 1 1 1 1 2 2 2 2 2 2 4 5 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 6 7 21 7 21 21 8 9 22 9 22 22 14 15 12 13 13 14 23 24 23 24 24 15 25 26 25 26 26 16 17 17 11 27 28 27 28 28 12 29 30 29 30 30 18 31 31 19 32 32 16 20 20 20 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 106.2433 105.6932 100.913 119.1377 111.2411 111.637 105.7783 106.6298 99.8467 118.3042 112.0418 112.1438 119.2561 119.9686 114.2914 120.2167 120.3361 108.5094 110.8644 111.8864 110.4527 109.9557 105.1593 113.834 108.4288 109.1997 109.4462 110.4384 105.11 120.6828 120.1522 119.0374 108.2003 103.2556 110.9393 112.1316 112.6313 109.2918 107.7969 103.1801 111.3187 112.2411 112.9223 108.9697 117.9354 121.6951 120.3656 120.5194 120.1637 119.3121 117.5877 118.2209 124.1904 121.3802 119.4162 119.2036 116.9338 121.8483 121.2178 114.4473 113.7558 113.0924 105.1486 105.2391 104.1646 113.1755 114.7016 114.0159 104.9309 103.7537 105.1726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 21 4 4 4 6 6 6 7 7 7 8 9 22 5 5 5 8 8 8 9 9 9 1 1 1 2 2 2 12 12 12 13 13 13 11 11 11 13 13 13 11 11 12 12 10 10 10 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 10 10 17 17 10 10 16 16 13 13 31 31 13 13 32 32 3 3 16 16 17 17 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 21 21 21 21 21 21 21 21 21 5 5 5 22 22 22 22 22 22 22 22 22 14 14 14 15 15 15 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 14 14 14 35 36 37 35 36 37 35 36 37 15 15 15 38 39 40 38 39 40 38 39 40 11 27 28 12 29 30 14 23 24 14 23 24 15 25 26 15 25 26 16 17 16 17 4 27 28 4 27 28 4 27 28 5 29 30 5 29 30 5 29 30 18 31 18 31 19 32 19 32 3 20 3 20 20 33 20 33 19 34 19 34 18 34 18 34 -5.3489 -132.8407 110.7855 152.6226 31.7103 -86.865 -95.0081 144.0796 25.5043 40.7324 -80.1799 161.2447 10.8874 -115.8838 127.3013 -97.2753 142.3658 21.0106 14.3182 -106.0408 132.6041 150.1288 29.7698 -91.5853 -87.4957 153.4994 36.5268 -96.8029 144.2857 27.5564 -93.2692 28.1943 145.2405 112.0259 -126.5106 -9.4645 -75.9519 46.11 160.1253 78.7201 -159.218 -45.2027 162.0768 -22.0686 8.8997 -175.2457 173.3825 -73.3959 50.3813 51.6665 164.8882 -71.3346 -63.9496 49.272 173.0492 140.2951 -106.7511 16.9069 18.7966 131.7505 -104.5915 -96.4544 16.4994 140.1574 175.221 -4.0714 -0.6793 -179.9717 -175.4213 3.78 0.5013 179.7026 -179.7606 0.6004 -0.4583 179.9026 -0.2 179.7581 -179.408 0.55 -179.9346 0.1572 -0.2977 179.7941 0.0858 179.9947 -179.8723 0.0365 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 240 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 40 40 40 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= 15576 NPrTT= 77542 LenC2= 13185 LenP2D= 40333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.44D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00163 0.00376 0.00581 0.00634 0.00919 0.01091 0.01459 0.01608 0.01823 0.01906 0.01950 0.02032 0.02059 0.02117 0.02119 0.02144 0.02157 0.02169 0.04041 0.04249 0.04842 0.05332 0.05398 0.05444 0.05858 0.05896 0.06157 0.07083 0.07180 0.07217 0.07297 0.08536 0.08846 0.09253 0.09367 0.09461 0.10791 0.11377 0.11590 0.11700 0.12476 0.13126 0.13368 0.13917 0.15505 0.15745 0.15948 0.15987 0.16001 0.16007 0.16021 0.16049 0.16066 0.16128 0.16232 0.18541 0.18872 0.19619 0.20040 0.21812 0.21998 0.22928 0.23319 0.23615 0.24054 0.24966 0.25000 0.25443 0.27443 0.27734 0.27999 0.29621 0.31193 0.31505 0.31614 0.31982 0.32090 0.32185 0.32468 0.32821 0.32895 0.33022 0.33061 0.33284 0.33336 0.33445 0.33521 0.33652 0.33756 0.34445 0.34619 0.35034 0.35225 0.35353 0.35509 0.36424 0.37786 0.40587 0.40928 0.41401 0.42644 0.44918 0.45425 0.46188 0.46522 0.47354 0.51728 0.58287 0.59702 0.93134 0.98591 1.04085 1.33663 RFO step: Lambda=-1.89516847D-07. 1 2 3 0.00183023 0.00000432 0.00000000 0.00000124 0.00000061 0.00000061 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 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 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 3.57840 3.08598 3.04364 3.58893 3.57757 3.08625 3.04356 3.58877 2.67001 2.79230 2.79275 2.78047 2.77927 2.65644 2.92837 2.09300 2.08345 2.93187 2.09238 2.08380 2.69934 2.70440 2.08710 2.09458 2.08704 2.09420 2.64737 2.06492 2.66207 2.06681 2.65274 2.67230 2.06991 2.06420 2.07755 2.07512 2.08143 2.08157 2.07751 2.07501 1.88025 1.89739 1.70421 2.08695 1.92843 1.92656 1.88047 1.89869 1.70418 2.08616 1.92846 1.92606 1.98129 1.98274 2.00154 2.14002 2.14139 1.96202 1.89225 1.92944 1.87695 1.93468 1.86457 1.96572 1.89142 1.92794 1.87574 1.93694 1.86172 2.10822 2.11772 2.05725 1.91671 1.83655 1.92365 1.97867 1.91249 1.89439 1.92002 1.83293 1.92411 1.97981 1.91186 1.89362 2.07747 2.13769 2.06773 2.10874 2.10166 2.07255 2.04586 2.06880 2.16844 2.12423 2.07729 2.08158 2.03015 2.11124 2.14179 1.84671 1.83825 1.84046 1.96556 1.97143 1.98546 1.84125 1.84514 1.83876 1.96962 1.98712 1.96593 0.15229 -2.13317 2.14962 2.87279 0.78758 -1.31740 -1.45178 2.74619 0.64122 0.89572 -1.18949 2.98872 0.17111 -2.11444 2.16853 -1.34905 2.84358 0.75844 0.60981 -1.48075 2.71731 2.95579 0.86523 -1.21990 -1.75762 2.39017 0.35102 -1.74846 2.39832 0.36183 -1.47533 0.59725 2.63567 1.68856 -2.52205 -0.48363 -1.45535 0.61743 2.65109 1.66392 -2.54648 -0.51282 2.91578 -0.22586 -0.20174 2.93981 2.83786 -1.39670 0.72249 0.75633 2.80496 -1.35904 -1.27604 0.77259 2.89178 2.77058 -1.46559 0.65294 0.68865 2.73567 -1.42898 -1.34081 0.70621 2.82474 3.13482 -0.03339 -0.00673 3.10824 3.13610 -0.02887 -0.00554 3.11268 3.14051 0.01343 0.02446 -3.10263 0.01227 3.13876 -3.10633 0.02016 -3.13384 0.01024 -0.00694 3.13714 -0.00606 3.13299 -3.13252 0.00654 0.00002 0.00000 0.00007 -0.00010 0.00008 0.00004 0.00014 -0.00010 0.00006 0.00001 -0.00005 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00003 -0.00008 -0.00003 0.00000 0.00005 0.00007 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00005 -0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00003 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 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 0.00000 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 0.00020 -0.00011 -0.00010 0.00012 0.00006 -0.00008 -0.00004 0.00007 0.00008 -0.00011 -0.00009 -0.00004 0.00003 0.00011 0.00010 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00004 0.00001 0.00003 -0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00007 -0.00007 -0.00001 -0.00001 0.00003 -0.00016 -0.00007 0.00006 0.00005 0.00004 0.00007 0.00022 -0.00045 -0.00007 -0.00007 0.00023 0.00003 0.00024 -0.00005 -0.00005 0.00009 0.00004 -0.00004 0.00015 -0.00009 0.00001 -0.00008 0.00000 -0.00007 0.00011 0.00009 -0.00014 0.00000 0.00006 -0.00001 -0.00005 0.00010 -0.00010 0.00005 0.00001 -0.00004 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0.00008 0.00001 0.00006 0.00087 0.00055 0.00041 0.00009 -0.00066 -0.00098 -0.00108 -0.00036 -0.00068 -0.00078 -0.00025 -0.00057 -0.00067 0.00021 0.00080 0.00071 0.00039 0.00099 0.00089 0.00030 0.00090 0.00080 -0.00021 -0.00019 0.00009 0.00012 0.00028 0.00032 -0.00002 0.00001 -0.00003 -0.00010 -0.00006 -0.00013 -0.00005 -0.00005 -0.00008 -0.00008 -0.00003 0.00005 0.00004 0.00012 0.00004 -0.00005 0.00004 -0.00005 3.57860 3.08588 3.04361 3.58891 3.57766 3.08622 3.04365 3.58862 2.67016 2.79221 2.79257 2.78035 2.77928 2.65650 2.92845 2.09298 2.08348 2.93193 2.09234 2.08380 2.69939 2.70442 2.08713 2.09455 2.08705 2.09423 2.64735 2.06490 2.66209 2.06679 2.65273 2.67229 2.06991 2.06419 2.07756 2.07509 2.08139 2.08153 2.07749 2.07501 1.88036 1.89710 1.70422 2.08696 1.92855 1.92659 1.88055 1.89921 1.70331 2.08593 1.92840 1.92648 1.98128 1.98287 2.00134 2.14011 2.14152 1.96209 1.89200 1.92967 1.87688 1.93477 1.86448 1.96568 1.89128 1.92805 1.87579 1.93692 1.86178 2.10824 2.11777 2.05717 1.91699 1.83619 1.92383 1.97859 1.91252 1.89433 1.91968 1.83358 1.92393 1.97981 1.91175 1.89361 2.07746 2.13776 2.06767 2.10879 2.10173 2.07243 2.04582 2.06875 2.16853 2.12424 2.07726 2.08159 2.03007 2.11128 2.14183 1.84670 1.83828 1.84053 1.96565 1.97108 1.98564 1.84098 1.84542 1.83883 1.96976 1.98681 1.96603 0.15199 -2.13336 2.14948 2.87241 0.78708 -1.31815 -1.45200 2.74586 0.64063 0.89564 -1.18968 2.98827 0.17350 -2.11219 2.17053 -1.34618 2.84629 0.76087 0.61237 -1.47835 2.71942 2.95836 0.86764 -1.21778 -1.75483 2.39312 0.35415 -1.75135 2.39523 0.35848 -1.47555 0.59682 2.63511 1.68791 -2.52290 -0.48462 -1.45570 0.61701 2.65072 1.66400 -2.54647 -0.51276 2.91664 -0.22531 -0.20134 2.93990 2.83719 -1.39768 0.72141 0.75597 2.80428 -1.35981 -1.27629 0.77202 2.89111 2.77079 -1.46478 0.65365 0.68904 2.73666 -1.42809 -1.34051 0.70711 2.82554 3.13460 -0.03358 -0.00665 3.10836 3.13638 -0.02855 -0.00556 3.11269 3.14048 0.01333 0.02440 -3.10275 0.01222 3.13872 -3.10641 0.02008 -3.13387 0.01029 -0.00690 3.13726 -0.00603 3.13295 -3.13248 0.00649 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000023 0.006689 0.001830 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.994542e-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 R38 R39 R40 1 1 1 1 2 2 2 2 3 4 5 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 21 22 22 22 4 6 7 21 5 8 9 22 18 14 15 11 12 13 14 23 24 15 25 26 16 17 27 28 29 30 18 31 19 32 20 20 33 34 35 36 37 38 39 40 1.8936 1.633 1.6106 1.8992 1.8932 1.6332 1.6106 1.8991 1.4129 1.4776 1.4779 1.4714 1.4707 1.4057 1.5496 1.1076 1.1025 1.5515 1.1072 1.1027 1.4284 1.4311 1.1044 1.1084 1.1044 1.1082 1.4009 1.0927 1.4087 1.0937 1.4038 1.4141 1.0953 1.0923 1.0994 1.0981 1.1014 1.1015 1.0994 1.098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-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 4 4 4 6 6 7 5 5 5 8 8 9 1 2 11 11 12 10 10 10 14 14 23 10 10 10 15 15 25 10 10 16 4 4 4 11 11 27 5 5 5 12 12 29 13 13 18 13 13 19 3 3 16 17 17 20 18 18 19 1 1 1 35 35 36 2 2 2 38 38 39 1 1 1 1 1 1 2 2 2 2 2 2 4 5 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 6 7 21 7 21 21 8 9 22 9 22 22 14 15 12 13 13 14 23 24 23 24 24 15 25 26 25 26 26 16 17 17 11 27 28 27 28 28 12 29 30 29 30 30 18 31 31 19 32 32 16 20 20 20 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 107.7302 108.7123 97.6438 119.5736 110.4908 110.3839 107.7431 108.7871 97.6421 119.528 110.4924 110.355 113.5195 113.6027 114.68 122.6143 122.6928 112.4157 108.4177 110.549 107.5414 110.8492 106.8322 112.6277 108.3706 110.4628 107.472 110.9786 106.6688 120.7921 121.3364 117.8715 109.8194 105.2266 110.2169 113.3696 109.5775 108.5404 110.0089 105.0194 110.2432 113.4346 109.5418 108.4965 119.0301 122.4805 118.4724 120.822 120.4163 118.7485 117.2192 118.5335 124.2423 121.7092 119.0197 119.2655 116.3189 120.9654 122.7155 105.8086 105.3242 105.4505 112.6182 112.9546 113.7586 105.4959 105.7188 105.353 112.8512 113.8533 112.6394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 21 4 4 4 6 6 6 7 7 7 8 9 22 5 5 5 8 8 8 9 9 9 1 1 1 2 2 2 12 12 12 13 13 13 11 11 11 13 13 13 11 11 12 12 10 10 10 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 10 10 17 17 10 10 16 16 13 13 31 31 13 13 32 32 3 3 16 16 17 17 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 4 21 21 21 21 21 21 21 21 21 5 5 5 22 22 22 22 22 22 22 22 22 14 14 14 15 15 15 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 14 14 14 35 36 37 35 36 37 35 36 37 15 15 15 38 39 40 38 39 40 38 39 40 11 27 28 12 29 30 14 23 24 14 23 24 15 25 26 15 25 26 16 17 16 17 4 27 28 4 27 28 4 27 28 5 29 30 5 29 30 5 29 30 18 31 18 31 19 32 19 32 3 20 3 20 20 33 20 33 19 34 19 34 18 34 18 8.7255 -122.2219 123.164 164.5986 45.1247 -75.4816 -83.1808 157.3453 36.7389 51.3211 -68.1528 171.2408 9.8041 -121.1482 124.2476 -77.2951 162.9249 43.4556 34.9396 -84.8405 155.6903 169.354 49.574 -69.8953 -100.7044 136.9465 20.1119 -100.1796 137.4138 20.7316 -84.5303 34.2197 151.0128 96.7471 -144.5028 -27.7097 -83.3857 35.3761 151.8963 95.3357 -145.9026 -29.3823 167.0616 -12.9409 -11.559 168.4385 162.5972 -80.0249 41.3959 43.3343 160.7122 -77.867 -73.1117 44.2662 165.6869 158.7423 -83.972 37.4108 39.4569 156.7425 -81.8747 -76.8227 40.4629 161.8457 179.6117 -1.9132 -0.3859 178.0892 179.6851 -1.6541 -0.3173 178.3435 179.9379 0.7693 1.4013 -177.7673 0.703 179.8379 -177.9797 1.1552 -179.5558 0.5866 -0.3974 179.7451 -0.3475 179.5074 -179.4803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 337.2599031999998 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1.551480 3.428837 4.370229 0.000000 7.165099 6.371129 2.402006 6.113333 4.863304 6.478617 8.484496 6.188405 7.501792 2.464214 3.819809 2.941872 1.428429 4.738511 3.597003 0.000000 6.394338 7.112540 4.190352 4.848444 6.116106 6.262003 7.524130 6.373236 8.425351 2.473176 2.956119 3.828834 1.431108 3.620680 4.735049 2.449449 0.000000 8.388601 7.743120 1.412908 7.181093 6.201922 7.785200 9.638674 7.532647 8.815581 3.730125 4.955188 4.338328 2.438275 5.798472 4.940078 1.400929 2.777589 0.000000 7.773710 8.362195 3.689805 6.184693 7.217607 7.628665 8.842973 7.693800 9.605737 3.758626 4.360084 4.988115 2.469499 4.971216 5.816423 2.821173 1.408707 2.393858 0.000000 8.711753 8.677359 2.421095 7.272111 7.291568 8.341508 9.855358 8.242763 9.816876 4.291123 5.233072 5.233936 2.885397 5.955834 5.940474 2.479179 2.465422 1.403768 1.414120 0.000000 1.899178 4.468560 10.256510 2.854707 5.670063 2.906030 2.886494 3.179284 5.600280 5.411291 4.222462 5.443568 6.701659 3.956515 5.600562 7.861296 7.114434 9.113291 8.506423 9.453950 0.000000 4.469923 1.899096 9.162304 5.632696 2.854276 3.173930 5.631601 2.906100 2.885891 5.388698 5.363217 4.241205 6.698870 5.526082 3.967276 7.135215 7.848808 8.528693 9.135327 9.474320 4.558876 0.000000 3.335789 3.775268 6.847327 2.568581 3.760298 3.252685 4.871741 2.611854 5.177885 2.102698 1.107567 2.549284 3.344137 2.159310 2.877513 4.472159 3.954139 5.704773 5.334183 6.119329 3.464988 4.599955 0.000000 4.373387 5.474904 6.273416 2.851336 5.162579 4.605942 5.658869 4.306588 6.804102 2.125849 1.102512 3.373171 2.673368 2.198409 3.948556 4.029958 2.644237 4.958129 3.961215 4.992380 4.657849 6.330087 1.774664 0.000000 3.897838 3.330743 6.172981 3.829385 2.547387 2.753474 5.302085 3.256763 4.863530 2.101297 2.554455 1.107237 3.348682 2.891196 2.159769 3.944121 4.490081 5.316691 5.743765 6.127609 4.712550 3.468920 2.447940 3.620250 0.000000 5.589249 4.409369 4.585639 5.210167 2.889395 4.460427 6.927550 4.614076 5.695913 2.124363 3.375705 1.102701 2.679141 3.960493 2.201829 2.637530 4.042375 3.953885 5.000561 5.002756 6.424809 4.724596 3.616503 4.223326 1.772669 0.000000 3.636188 6.437914 6.988856 2.064074 6.116075 3.936855 4.415112 5.467512 7.994179 2.982703 2.231345 3.971102 3.490894 1.104448 5.196250 4.819116 3.284581 5.668324 4.494405 5.596109 4.846985 6.576738 3.090929 2.501661 3.752340 4.496789 0.000000 2.747739 5.072159 7.045038 2.131643 4.786538 2.381662 3.798591 4.397371 6.678066 2.640141 2.186545 2.929992 3.659214 1.108405 4.200934 4.761074 4.125960 5.899613 5.435055 6.240477 4.180859 4.921707 2.612780 3.096660 2.310236 3.459639 1.796351 0.000000 6.526195 3.637726 4.911191 6.169760 2.061490 5.575542 8.084537 3.949072 4.409104 3.019390 4.000900 2.233769 3.518439 5.220800 1.104414 3.282689 4.852400 4.488554 5.723684 5.609119 6.656685 4.849810 3.773271 4.531986 3.083142 2.487955 5.930340 5.089674 0.000000 5.164284 2.752723 6.117529 4.830295 2.132026 4.510416 6.769891 2.399357 3.785246 2.621363 2.912291 2.187562 3.605078 4.202748 1.108201 4.050355 4.708378 5.339467 5.855204 6.160778 5.011709 4.201208 2.306755 3.421998 2.641515 3.092344 5.069687 4.282357 1.795663 0.000000 7.288834 5.839937 2.585250 6.492578 4.159331 6.395555 8.666539 5.926136 6.867465 2.749971 4.200257 2.648294 2.216038 5.150546 3.067494 1.092709 3.462134 2.148533 3.912007 3.442456 7.937833 6.587170 4.641254 4.598907 3.689380 2.131622 5.414952 4.999651 2.581021 3.751101 0.000000 5.811460 7.188528 5.283500 4.105937 6.454702 5.940997 6.838320 6.245160 8.558615 2.728246 2.633063 4.181800 2.197532 3.062518 5.121812 3.449837 1.093710 3.870638 2.159334 3.441553 6.517868 7.870707 3.673539 2.114867 4.630973 4.586409 2.576592 3.790232 5.429467 4.929759 4.388774 0.000000 8.248718 9.245658 4.584372 6.535159 8.206558 8.282400 9.200445 8.453639 10.508068 4.634195 4.991454 5.949579 3.453818 5.453757 6.795015 3.916450 2.163637 3.393502 1.095350 2.171167 8.974273 10.010884 5.992696 4.435928 6.629025 6.020372 4.814967 6.029554 6.749698 6.741404 5.007343 2.466186 0.000000 9.770511 9.725552 2.658237 8.292434 8.295379 9.415355 10.876653 9.311735 10.823581 5.383144 6.304993 6.294588 3.977445 6.991336 6.959354 3.460194 3.466724 2.177533 2.205136 1.092328 10.520710 10.534122 7.196229 6.009138 7.197215 6.000966 6.560510 7.281274 6.548637 7.189309 4.323556 4.355391 2.540229 0.000000 2.439910 4.721736 11.177463 3.804536 6.141941 3.278636 3.002999 3.671607 5.684121 6.353467 5.246633 6.218669 7.683931 4.908599 6.303244 8.790114 8.161281 10.077627 9.560465 10.476631 1.099395 4.543149 4.455080 5.740525 5.398303 7.152708 5.798350 4.982482 7.371497 5.774199 8.787663 7.585508 10.047056 11.551074 0.000000 2.432083 5.367013 10.541976 2.792649 6.479098 3.751675 3.126592 3.923464 6.459710 5.724903 4.377187 6.014437 6.899927 4.092890 6.214498 8.156700 7.102901 9.322625 8.450938 9.510067 1.098104 5.621625 3.747758 4.567412 5.392648 7.026082 4.819213 4.561022 7.223544 5.517214 8.363250 6.380334 8.797228 10.544729 1.828412 0.000000 2.436108 3.529213 9.566850 3.102568 4.750731 2.916400 3.762592 2.119639 4.645969 4.816486 3.752926 4.745954 6.134103 3.875286 4.680686 7.201955 6.686414 8.485533 8.075860 8.923432 1.101447 3.973355 2.808018 4.223275 4.124157 5.774152 4.874482 4.094416 5.709163 4.026579 7.200896 6.215881 8.631923 9.997916 1.834769 1.842172 0.000000 3.530437 2.436737 8.861380 4.715483 3.122519 2.113325 4.675441 2.907008 3.760285 4.810218 4.678432 3.796028 6.150013 4.612323 3.910065 6.727558 7.207546 8.115360 8.524860 8.963458 3.973236 1.101519 4.025384 5.693150 2.840308 4.313829 5.635493 3.941730 4.903674 4.136354 6.306397 7.149338 9.350773 10.034789 4.062489 5.019184 3.537759 0.000000 4.722007 2.438529 10.230652 6.110173 3.799079 3.655367 5.718930 3.291606 2.988220 6.333030 6.140909 5.269729 7.678084 6.235589 4.919287 8.177027 8.773089 9.575021 10.091231 10.488923 4.541593 1.099371 5.290819 7.054136 4.472940 5.808722 7.302188 5.690472 5.798513 5.005632 7.650145 8.716264 10.932223 11.557176 4.272874 5.625203 4.061336 1.833712 0.000000 5.369108 2.432385 8.970481 6.439512 2.778265 3.920934 6.492643 3.747034 3.140835 5.696516 5.932126 4.377278 6.900182 6.136066 4.084217 7.129793 8.151004 8.489380 9.359108 9.545422 5.621908 1.098047 5.276281 6.935430 3.718399 4.620257 7.134884 5.424379 4.800418 4.561964 6.450800 8.303329 10.296064 10.570515 5.626879 6.675553 5.019414 1.843177 1.828570 0.000000 0.2929989 0.1347460 0.0994774 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= 261 261 261 261 261 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 77542 LenC2= 12967 LenP2D= 39237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.79D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 259 259 259 259 259 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1867.26377342815 -1867.31031007184 -0.046536643698 -1867.85543620661 -0.545126134761 -1865.32707917787 2.528357028734 -1867.95205987790 -2.624980700024 -1868.16816582570 -0.216105947806 -1868.18658332202 -0.018417496323 -1868.18828189751 -0.001698575484 -1868.18856979578 -0.000287898275 -1868.18859552617 -0.000025730385 -1868.18844841058 0.000147115590 -1868.18845081125 -0.000002400668 -1868.18845061917 0.000000192080 -1868.18845391430 -0.000003295130 -1868.18845413786 -0.000000223559 -1868.18845414580 -0.000000007942 -1868.18845414640 -0.000000000598 -1868.18845414643 -0.000000000038 -1868.18845414641 0.000000000024 -1868.18845415 19 1.864580526229e+03 -9.124175411002e+03 3.030405846651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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. -1.28163111e-01 -4.44566204e-01 1.15691965e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 9 8 8 8 8 8 8 7 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 0.019826920 0.056336073 0.092611666 -0.007465225 0.024689949 -0.105081562 0.050317210 0.031305303 -0.013791912 -0.033329217 0.036501422 0.017492955 0.037214177 0.020070688 -0.032108730 0.144050569 -0.014096573 -0.103497095 -0.167373256 -0.090781864 -0.054705279 -0.140515146 0.048721559 0.086220925 0.142506969 -0.098285713 0.099749876 0.006151863 -0.007227147 0.009308583 0.003024507 0.002640688 -0.002141561 -0.011381043 0.011770085 -0.008907442 -0.003979944 -0.010076367 -0.006889495 0.005919726 0.016395119 -0.000835240 0.004336308 0.016745238 0.000908454 -0.004321679 -0.002573160 0.001253855 -0.003590663 -0.005754901 0.000421023 -0.032005090 -0.019425258 0.009332112 -0.006603850 0.005581670 0.005848865 -0.002807143 0.004302177 0.002065294 0.029310078 -0.016172761 0.088624437 -0.032665129 -0.040559080 -0.083937112 -0.001868123 0.007750473 -0.007102579 0.003327265 -0.002053155 -0.006876728 0.001632885 0.004035737 0.006972947 -0.003940994 -0.004661734 0.003866008 0.004907454 -0.000357341 -0.001452313 0.002544780 0.001433037 0.000899902 -0.004226978 0.000688593 0.002561541 -0.002449966 0.001885530 -0.000867780 0.004750950 0.001654223 -0.000892720 -0.003614436 0.000290473 -0.000289355 -0.002173161 0.000800666 0.001085471 0.002924356 0.004957647 -0.000041030 -0.003790624 -0.003567444 -0.010638308 -0.006512143 0.002954781 -0.009139955 -0.007689697 0.002421519 -0.013506818 0.008566401 0.006243562 0.013333429 0.004149363 0.000582494 0.011635227 0.006841729 0.004833792 0.008510443 0.167373256 0.040497228 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1868.35863069639 -1868.35866500431 -0.000034307914 -1868.35865009618 0.000014908130 -1868.35866579226 -0.000015696082 -1868.35866622103 -0.000000428775 -1868.35866632893 -0.000000107892 -1868.35866634866 -0.000000019736 -1868.35866634952 -0.000000000862 -1868.35866634963 -0.000000000107 -1868.35866634972 -0.000000000093 -1868.35866635 10 1.861338281231e+03 -8.899260890835e+03 2.920868063915e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.330988 -88.330861 -24.269370 -18.820679 -18.820476 -18.805933 -18.805894 -18.802536 -18.802507 -14.040935 -9.989789 -9.972705 -9.972494 -9.971539 -9.971158 -9.967386 -9.953689 -9.952709 -9.920059 -9.914655 -9.911436 -9.908916 -7.921865 -7.921738 -5.941832 -5.941709 -5.940273 -5.940135 -5.938828 -5.938706 -1.096832 -1.016452 -1.015780 -0.937877 -0.937027 -0.917790 -0.916841 -0.888325 -0.785380 -0.748878 -0.744778 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22.512708 22.562591 22.583268 22.620513 22.628593 22.676201 22.763156 31.539712 41.360614 41.361949 41.380831 41.381528 41.464323 41.464644 52.994574 191.411379 191.415118 121.098405 121.098404 37.168019 29.118726 29.118739 29.119282 29.119289 29.118424 29.118436 22.046959 15.957396 15.953193 15.953168 15.958520 15.958465 15.957626 15.957193 15.957114 15.956038 15.953504 15.954867 15.954741 18.407199 18.407199 17.469754 17.469737 17.475403 17.475407 17.477349 17.477368 3.671721 2.578187 2.587732 2.629426 2.663440 2.864942 2.878884 1.848303 1.583268 1.922078 1.938142 1.573797 1.666655 1.764505 1.813273 2.138259 2.275765 2.053749 1.955533 1.609080 1.671263 1.367150 1.744543 1.736558 1.750025 1.602506 1.833288 1.656651 1.834950 1.481541 1.926459 1.062440 1.460152 1.468235 1.477038 1.476892 1.818330 1.614773 1.820381 1.410725 1.479074 2.018044 1.753747 1.765225 1.536176 1.766512 1.616738 1.695509 1.664867 2.491609 2.261972 2.258910 2.190004 2.074475 2.219488 2.180307 2.178405 2.303602 2.280682 2.360753 1.894199 1.554629 1.637650 3.328415 3.330179 3.046960 3.031665 1.493581 2.498033 2.620896 1.749381 2.871548 2.894896 1.906171 2.279143 1.739140 1.351587 1.554612 1.372654 1.530798 1.473046 1.108636 1.381079 1.663540 1.546691 1.476437 1.398090 1.517503 1.322169 1.215776 1.293904 1.300382 1.250915 1.561359 1.486600 1.338794 1.809121 1.580852 1.699511 1.248633 1.348800 1.616596 1.510331 1.413845 1.661510 1.450015 1.493758 1.472799 1.456293 1.633865 1.640608 1.292189 1.849904 1.886944 1.356036 1.532652 1.777754 1.776661 1.713168 2.015587 2.126031 1.839232 1.924637 1.908969 1.797920 2.021641 2.090266 2.274620 1.996086 2.343574 2.382310 2.413782 2.253482 2.059159 2.341209 2.560307 2.720680 1.656665 2.310827 2.244554 2.243832 2.530437 2.481038 2.438236 2.535773 2.941128 2.675057 2.700721 2.215832 2.295333 2.513340 2.356509 2.595535 2.529502 2.690136 2.605191 2.561145 2.487298 2.424281 2.703304 2.429956 2.785315 2.732558 2.636675 2.666962 3.024454 2.761898 2.828919 2.866366 2.975303 3.114048 2.892523 3.007544 2.990142 2.960176 2.941080 2.865645 2.922392 2.788928 2.928060 3.069450 2.945670 2.978610 2.811971 2.946330 3.056889 2.848389 2.759663 3.098809 2.872527 2.806370 3.056690 3.026615 2.751102 2.577686 3.115247 2.980550 2.856396 3.201854 2.963207 3.238265 3.098718 4.418024 4.290068 3.884768 4.478044 2.954537 3.574918 4.255352 4.921587 4.896959 6.420097 13.836773 13.835594 13.878648 13.878215 13.820043 13.821372 29.659999 29.660304 57.409544 57.405133 57.407156 57.396476 57.396255 57.404580 57.403301 57.382101 57.389754 57.393334 57.399015 57.382591 80.070274 105.857726 105.857436 105.856598 105.856558 105.846523 105.846203 135.434873 495.192775 495.196776 1.861338281231D+03 PT15422.500S Sun Mar 4 10:18:18 2018 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 S S F O O O O O O N 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 1.283973 1.281606 -0.176741 -0.442647 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124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74109 1.22730 0.97814 1.00540 1.17231 0.52186 1.79593 1.79668 1.79690 0.20825 0.21017 0.20924 0.69592 0.68033 0.69666 0.26234 0.51266 0.41780 0.74109 1.22730 0.97814 1.00540 1.17248 0.52164 1.79594 1.79652 1.79704 0.20844 0.21002 0.20920 0.69396 0.68008 0.69882 0.28712 0.48721 0.41882 1.13098 0.86133 1.02512 0.91798 1.18628 1.35824 1.37206 0.39451 0.46962 0.49709 1.13271 0.85905 0.96790 0.95062 1.20918 0.91237 1.18070 0.45034 0.26962 0.46049 1.13271 0.85905 0.96803 0.95076 1.21032 0.90439 1.18725 0.46242 0.25884 0.45961 1.13283 0.85898 0.97269 1.02369 0.95294 1.18493 1.13251 0.36839 0.50062 0.45080 1.13290 0.85884 0.98646 1.01684 0.93200 1.12544 1.19346 0.33398 0.44610 0.46040 1.13282 0.85898 0.97239 1.02392 0.95528 1.17944 1.13631 0.37356 0.49360 0.45319 1.13290 0.85884 0.98651 1.01676 0.97616 1.07524 1.19945 0.35743 0.41897 0.46360 1.15907 0.83121 0.80417 0.72688 1.01771 0.94015 1.13993 0.21360 0.02822 0.31257 1.17430 0.81416 0.73420 0.65291 0.83407 0.91933 0.89150 0.06935 0.20146 0.13993 1.17431 0.81417 0.73461 0.65076 0.85184 0.90905 0.88337 0.09020 0.18827 0.13444 1.17442 0.81412 0.76895 0.29823 0.92201 0.82992 0.81221 -0.16343 -0.08600 0.15348 1.17444 0.81415 0.75033 0.61775 0.87012 0.79103 0.91813 0.13287 0.11314 0.13770 1.17444 0.81416 0.75042 0.61745 0.90785 0.76278 0.90860 0.16232 0.08529 0.13336 1.17423 0.81415 0.74055 0.54829 0.90850 0.90330 0.85361 0.18076 0.11451 0.27362 1.17430 0.81416 0.74436 0.53534 0.89734 0.91157 0.83235 0.15608 0.05439 0.25757 1.17456 0.81390 0.78211 0.33199 0.74066 0.91238 0.82364 -0.00268 -0.07942 0.16216 1.17442 0.81412 0.75601 0.52611 0.90706 0.92037 0.77266 0.08849 -0.00110 0.22441 1.17430 0.81421 0.74573 0.54421 0.88286 0.93885 0.82363 0.08470 0.16745 0.23768 1.17432 0.81417 0.73954 0.82863 0.99284 0.91556 0.77810 0.21139 0.18798 0.11723 1.17432 0.81417 0.73951 0.82955 0.98338 0.93810 0.76519 0.20727 0.19760 0.11149 0.51089 0.22893 0.51476 0.23737 0.51140 0.23314 0.51478 0.23467 0.51134 0.22866 0.50565 0.24129 0.51114 0.22692 0.50572 0.24064 0.51162 0.23522 0.51755 0.25385 0.51552 0.25692 0.50947 0.23362 0.50067 0.21807 0.49932 0.20570 0.49037 0.16687 0.49026 0.16622 0.50065 0.21801 0.49925 0.20488 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 S S F O O O O O O N 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 1.071012 1.070767 -0.213200 -0.392971 -0.393363 -0.578376 -0.486426 -0.579487 -0.485839 -0.173521 -0.431222 -0.431021 0.476082 -0.319669 -0.316669 -0.511515 -0.377473 0.340704 -0.182541 -0.413614 -0.759752 -0.760568 0.260173 0.247867 0.255462 0.250548 0.260004 0.253052 0.261942 0.253649 0.253152 0.228596 0.227568 0.256908 0.281268 0.294976 0.342760 0.343524 0.281345 0.295869 0.00000 -6.61517148e-01 -7.75472092e-01 2.15785913e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6814 -1.9711 0.5485 2.6482 -171.7158 -143.4393 -149.3531 -7.9724 -17.0479 4.9902 -16.8798 11.3968 5.4830 -7.9724 -17.0479 4.9902 40.1771 119.1794 -6.6277 -70.2540 148.4447 18.3975 11.1903 70.7593 9.9230 68.8350 -4447.0640 -8255.5383 -667.0045 -482.9083 -228.3791 -525.4782 100.5646 -101.7723 -111.8491 -2504.0966 -761.5678 -1638.5039 -54.9652 -311.9354 -139.0557 0 -1868.3586663 8.149E-9 4.1E-5 -12.54969,8.4732493,4.0764407,-5.9272682,-12.6746935,3.710116 C01 [X(C12H18F1N1O6S2)] -0.6615171 -0.7754721 0.2157859 @ 0.000111967 -0.000048560 0.000141518 -0.000102786 -0.000058081 -0.000132813 0.000048199 0.000025806 -0.000015221 -0.000040862 0.000018494 -0.000031331 -0.000041548 0.000105885 -0.000042391 -0.000004590 -0.000001602 -0.000011476 -0.000050622 -0.000031292 -0.000053219 -0.000036441 -0.000002822 0.000033517 0.000099462 -0.000063871 0.000096815 0.000021674 -0.000004250 0.000081306 0.000006410 0.000026169 -0.000041896 0.000009990 -0.000014687 -0.000030616 -0.000030512 -0.000026488 -0.000015685 0.000009502 -0.000027817 0.000004513 0.000066783 -0.000035782 -0.000019502 0.000022605 -0.000007326 -0.000016414 0.000000919 -0.000001036 -0.000003359 -0.000062089 -0.000038250 0.000025208 -0.000007598 0.000002279 -0.000005244 0.000009094 0.000032259 -0.000003872 -0.000077573 0.000099718 -0.000090067 0.000035779 0.000015207 0.000146396 0.000004703 0.000012213 -0.000012477 0.000001322 -0.000011083 0.000003542 -0.000008083 0.000003120 0.000010172 0.000002024 -0.000008017 0.000004960 -0.000001559 -0.000001406 0.000006084 -0.000004088 0.000009200 -0.000005655 -0.000012020 0.000018339 0.000026953 -0.000008855 -0.000007826 0.000003755 -0.000000026 0.000014042 -0.000000198 -0.000000008 0.000015506 -0.000005401 -0.000007362 -0.000002415 -0.000008379 -0.000000367 -0.000003358 -0.000006679 0.000011536 -0.000008098 0.000010506 0.000009542 0.000001957 0.000000386 0.000014458 -0.000037547 -0.000005625 0.000021011 0.000030662 -0.000018467 0.000001996 0.000001745 -0.000005158 -0.000011987 0.000009016 -0.000014488 337.2599031999998 AuxInfo=1/0/N:21,22,19,20,17,11,12,14,15,16,18,13,3,10,6,7,8,9,4,5,1,2/E:(1,2)(6,7)(8,9)(15,16,17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:40SSFOOO1O1O1O1NCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1;s1;s2;s2;;s10;s10;s10;s4s11;s5s12;s13;s13;s3s16;s17;s18s19;s1;s2;s11;s11;s12;s12;s14;s14;s15;s15;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000266157 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H18FNO6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 337.2599031999998 0 1 AuxInfo=1/0/N:21,22,19,20,17,11,12,14,15,16,18,13,3,10,6,7,8,9,4,5,1,2/E:(1,2)(6,7)(8,9)(15,16,17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:40SSFOOO1O1O1O1NCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1;s1;s2;s2;;s10;s10;s10;s4s11;s5s12;s13;s13;s3s16;s17;s18s19;s1;s2;s11;s11;s12;s12;s14;s14;s15;s15;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1663.inp" -scrdir="/scratch/" chk=000266157-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266157 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 32 32 19 16 16 16 16 16 16 14 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 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 2 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 (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| 0.000240 0.000066 0.073361 0.027316 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.697663e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2248.6958837694 272 624 272 93 93 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 40 40 40 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 0 337.2599031999998 AuxInfo=1/0/N:21,22,19,20,17,11,12,14,15,16,18,13,3,10,6,7,8,9,4,5,1,2/E:(1,2)(6,7)(8,9)(15,16,17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:40SSFOOO1O1O1O1NCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1;s1;s2;s2;;s10;s10;s10;s4s11;s5s12;s13;s13;s3s16;s17;s18s19;s1;s2;s11;s11;s12;s12;s14;s14;s15;s15;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.855579 0.000000 9.542467 8.383742 0.000000 1.893609 5.534408 8.462788 0.000000 5.579517 1.893166 6.680166 5.838580 0.000000 1.633031 3.889496 8.784201 2.852366 4.382835 0.000000 1.610624 6.305484 10.819641 2.852504 7.081095 2.803056 0.000000 3.876720 1.633171 8.399582 4.316837 2.852336 3.419564 5.405818 0.000000 6.286919 1.610586 9.307937 7.024337 2.853422 5.404451 7.673811 2.802494 0.000000 4.750430 4.707854 4.866214 3.769863 3.763650 4.225177 6.140024 4.151587 6.098440 0.000000 3.700101 4.693888 6.196033 2.477383 4.336890 3.645782 5.082692 3.683164 6.136342 1.471359 0.000000 4.789751 3.699125 5.165098 4.380436 2.481984 3.809494 6.235245 3.631024 5.079999 1.470724 2.476903 0.000000 5.998441 5.959219 3.713042 4.777554 4.783799 5.544645 7.287925 5.457969 7.247034 1.405726 2.523994 2.524377 0.000000 2.828835 5.363102 7.061280 1.477623 5.178264 2.995484 3.920048 4.390610 6.922518 2.510999 1.549626 3.261297 3.435804 0.000000 5.445558 2.829950 5.577041 5.215182 1.477860 4.497255 7.008041 2.999656 3.913636 2.515139 3.254278 1.551479 3.428837 4.370230 0.000000 7.165099 6.371129 2.402006 6.113334 4.863305 6.478618 8.484496 6.188405 7.501793 2.464214 3.819810 2.941873 1.428430 4.738512 3.597004 0.000000 6.394338 7.112540 4.190352 4.848444 6.116106 6.262003 7.524129 6.373235 8.425351 2.473176 2.956119 3.828834 1.431108 3.620680 4.735050 2.449450 0.000000 8.388601 7.743119 1.412908 7.181094 6.201922 7.785201 9.638674 7.532647 8.815581 3.730126 4.955189 4.338328 2.438275 5.798472 4.940079 1.400929 2.777589 0.000000 7.773710 8.362195 3.689804 6.184694 7.217607 7.628666 8.842973 7.693800 9.605738 3.758626 4.360085 4.988116 2.469499 4.971216 5.816424 2.821173 1.408708 2.393858 0.000000 8.711753 8.677359 2.421095 7.272111 7.291568 8.341509 9.855358 8.242763 9.816876 4.291124 5.233073 5.233937 2.885397 5.955835 5.940475 2.479180 2.465422 1.403768 1.414120 0.000000 1.899179 4.468560 10.256511 2.854707 5.670062 2.906030 2.886495 3.179284 5.600279 5.411291 4.222462 5.443568 6.701659 3.956516 5.600561 7.861297 7.114435 9.113292 8.506424 9.453951 0.000000 4.469923 1.899096 9.162304 5.632695 2.854276 3.173930 5.631601 2.906100 2.885892 5.388698 5.363216 4.241204 6.698869 5.526082 3.967275 7.135215 7.848808 8.528693 9.135327 9.474320 4.558875 0.000000 3.335790 3.775268 6.847327 2.568581 3.760297 3.252686 4.871741 2.611854 5.177885 2.102698 1.107567 2.549283 3.344137 2.159311 2.877512 4.472159 3.954139 5.704773 5.334183 6.119329 3.464989 4.599955 0.000000 4.373386 5.474904 6.273417 2.851335 5.162579 4.605942 5.658869 4.306588 6.804103 2.125850 1.102513 3.373172 2.673369 2.198409 3.948557 4.029959 2.644237 4.958130 3.961216 4.992381 4.657849 6.330087 1.774664 0.000000 3.897838 3.330743 6.172982 3.829385 2.547387 2.753474 5.302084 3.256762 4.863530 2.101297 2.554455 1.107238 3.348682 2.891197 2.159769 3.944122 4.490082 5.316691 5.743765 6.127610 4.712549 3.468919 2.447940 3.620250 0.000000 5.589249 4.409368 4.585640 5.210167 2.889395 4.460427 6.927549 4.614076 5.695913 2.124363 3.375705 1.102701 2.679141 3.960493 2.201829 2.637530 4.042375 3.953886 5.000561 5.002756 6.424809 4.724596 3.616503 4.223326 1.772669 0.000000 3.636188 6.437913 6.988856 2.064075 6.116074 3.936855 4.415112 5.467512 7.994179 2.982703 2.231345 3.971102 3.490894 1.104447 5.196250 4.819116 3.284580 5.668324 4.494405 5.596109 4.846985 6.576738 3.090930 2.501661 3.752340 4.496788 0.000000 2.747739 5.072158 7.045039 2.131643 4.786538 2.381662 3.798591 4.397371 6.678066 2.640141 2.186546 2.929992 3.659214 1.108405 4.200933 4.761074 4.125959 5.899613 5.435055 6.240477 4.180859 4.921707 2.612780 3.096660 2.310236 3.459639 1.796351 0.000000 6.526195 3.637726 4.911192 6.169760 2.061490 5.575543 8.084537 3.949072 4.409105 3.019390 4.000900 2.233768 3.518438 5.220801 1.104415 3.282688 4.852400 4.488554 5.723683 5.609119 6.656686 4.849810 3.773271 4.531987 3.083143 2.487956 5.930340 5.089674 0.000000 5.164284 2.752723 6.117530 4.830295 2.132025 4.510416 6.769891 2.399356 3.785246 2.621364 2.912291 2.187562 3.605078 4.202749 1.108201 4.050356 4.708379 5.339468 5.855205 6.160779 5.011709 4.201208 2.306754 3.421999 2.641516 3.092345 5.069687 4.282357 1.795664 0.000000 7.288834 5.839936 2.585251 6.492578 4.159331 6.395555 8.666539 5.926135 6.867465 2.749971 4.200257 2.648295 2.216038 5.150547 3.067494 1.092709 3.462135 2.148533 3.912008 3.442457 7.937833 6.587170 4.641254 4.598908 3.689380 2.131623 5.414952 4.999652 2.581021 3.751101 0.000000 5.811460 7.188527 5.283501 4.105937 6.454701 5.940997 6.838320 6.245159 8.558615 2.728246 2.633063 4.181800 2.197531 3.062518 5.121812 3.449837 1.093710 3.870638 2.159335 3.441553 6.517868 7.870706 3.673538 2.114866 4.630973 4.586409 2.576592 3.790232 5.429466 4.929759 4.388774 0.000000 8.248718 9.245658 4.584372 6.535160 8.206559 8.282401 9.200445 8.453639 10.508068 4.634195 4.991454 5.949580 3.453819 5.453757 6.795015 3.916451 2.163637 3.393502 1.095350 2.171167 8.974274 10.010884 5.992696 4.435928 6.629026 6.020372 4.814967 6.029554 6.749698 6.741405 5.007344 2.466186 0.000000 9.770511 9.725552 2.658236 8.292434 8.295379 9.415355 10.876653 9.311734 10.823581 5.383143 6.304993 6.294588 3.977445 6.991336 6.959354 3.460193 3.466725 2.177533 2.205135 1.092328 10.520710 10.534121 7.196229 6.009139 7.197215 6.000966 6.560510 7.281274 6.548637 7.189310 4.323557 4.355391 2.540229 0.000000 2.439910 4.721736 11.177463 3.804535 6.141940 3.278635 3.002999 3.671608 5.684121 6.353466 5.246632 6.218668 7.683931 4.908598 6.303244 8.790114 8.161281 10.077627 9.560465 10.476631 1.099394 4.543149 4.455080 5.740524 5.398302 7.152707 5.798350 4.982482 7.371497 5.774199 8.787663 7.585507 10.047056 11.551074 0.000000 2.432082 5.367013 10.541977 2.792648 6.479097 3.751675 3.126592 3.923465 6.459709 5.724903 4.377187 6.014436 6.899927 4.092890 6.214497 8.156700 7.102900 9.322625 8.450938 9.510068 1.098105 5.621625 3.747759 4.567411 5.392648 7.026081 4.819213 4.561022 7.223544 5.517213 8.363250 6.380333 8.797228 10.544729 1.828411 0.000000 2.436109 3.529213 9.566850 3.102568 4.750730 2.916400 3.762592 2.119640 4.645968 4.816486 3.752926 4.745954 6.134103 3.875287 4.680685 7.201956 6.686414 8.485533 8.075860 8.923432 1.101447 3.973355 2.808019 4.223275 4.124156 5.774151 4.874482 4.094416 5.709164 4.026579 7.200896 6.215880 8.631924 9.997916 1.834769 1.842171 0.000000 3.530438 2.436736 8.861381 4.715483 3.122519 2.113326 4.675442 2.907009 3.760284 4.810219 4.678432 3.796028 6.150013 4.612324 3.910065 6.727559 7.207547 8.115361 8.524861 8.963458 3.973236 1.101518 4.025385 5.693151 2.840308 4.313829 5.635494 3.941731 4.903674 4.136354 6.306397 7.149338 9.350774 10.034789 4.062490 5.019185 3.537760 0.000000 4.722008 2.438529 10.230653 6.110173 3.799078 3.655367 5.718930 3.291606 2.988220 6.333030 6.140909 5.269729 7.678084 6.235589 4.919286 8.177027 8.773089 9.575021 10.091231 10.488923 4.541592 1.099372 5.290819 7.054136 4.472939 5.808722 7.302188 5.690472 5.798513 5.005632 7.650145 8.716264 10.932223 11.557176 4.272873 5.625203 4.061336 1.833712 0.000000 5.369108 2.432385 8.970482 6.439512 2.778265 3.920934 6.492643 3.747035 3.140835 5.696517 5.932126 4.377278 6.900182 6.136066 4.084217 7.129794 8.151004 8.489381 9.359109 9.545423 5.621907 1.098047 5.276281 6.935431 3.718399 4.620256 7.134884 5.424379 4.800419 4.561964 6.450800 8.303328 10.296065 10.570515 5.626880 6.675553 5.019415 1.843176 1.828570 0.000000 C12H18FNO6S2 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 0 337.2599031999998 AuxInfo=1/0/N:21,22,19,20,17,11,12,14,15,16,18,13,3,10,6,7,8,9,4,5,1,2/E:(1,2)(6,7)(8,9)(15,16,17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:40SSFOOO1O1O1O1NCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1;s1;s2;s2;;s10;s10;s10;s4s11;s5s12;s13;s13;s3s16;s17;s18s19;s1;s2;s11;s11;s12;s12;s14;s14;s15;s15;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2929989 0.1347460 0.0994774 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= 15576 NPrTT= 77542 LenC2= 12967 LenP2D= 39237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.79D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 259 259 259 259 259 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1867.33609173248 -1866.78902609064 0.547065641846 -1866.94560214148 -0.156576050845 -1865.03603043299 1.909571708492 -1867.14839821597 -2.112367782975 -1868.31038875555 -1.161990539589 -1868.33839416356 -0.028005408002 -1868.34030281559 -0.001908652029 -1868.35503170764 -0.014728892056 -1868.35750472837 -0.002473020724 -1868.35825890888 -0.000754180517 -1868.35854715974 -0.000288250856 -1868.35860509935 -0.000057939616 -1868.35863056672 -0.000025467362 -1868.35863708122 -0.000006514500 -1868.35867271899 -0.000035637771 -1868.35867526623 -0.000002547245 -1868.35866971720 0.000005549037 -1868.35867595594 -0.000006238742 -1868.35867629125 -0.000000335317 -1868.35867630404 -0.000000012790 -1868.35867630556 -0.000000001517 -1868.35867630572 -0.000000000160 -1868.35867630571 0.000000000012 -1868.35867630576 -0.000000000055 -1868.35867631 25 1.861338241734e+03 -8.899260884004e+03 2.920868082195e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244294 IEndB= 244294 NGot= 402653184 MDV= 402499787 LenX= 402499787 LenY= 402425362 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652508 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= 730000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 9.37D+02 1.70D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 5.01D+02 6.44D+00. 120 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 1.61D+00 1.94D-01. 120 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 8.14D-04 2.83D-03. 93 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 9.38D-08 2.42D-05. 15 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 9.03D-12 2.88D-07. 3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 2.17D-15 4.21D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 591 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.317 -7.548 221.408 -2.281 14.653 142.889 592.954 0.221 504.234 2.326 66.120 315.010 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5488.400S Sun Mar 4 10:41:25 2018 -88.33099 -88.33087 -24.26937 -18.82068 -18.82048 -18.80592 -18.80591 -18.80253 -18.80251 -14.04094 -9.98978 -9.97271 -9.97249 -9.97154 -9.97116 -9.96738 -9.95368 -9.95271 -9.92006 -9.91465 -9.91144 -9.90891 -7.92186 -7.92174 -5.94183 -5.94171 -5.94027 -5.94014 -5.93883 -5.93871 -1.09683 -1.01645 -1.01578 -0.93788 -0.93703 -0.91779 -0.91684 -0.88832 -0.78538 -0.74888 -0.74478 -0.71323 -0.70702 -0.68394 -0.65843 -0.62440 -0.61738 -0.58459 -0.58290 -0.55740 -0.53471 -0.50706 -0.49977 -0.49011 -0.47602 -0.46624 -0.46312 -0.45608 -0.45310 -0.44845 -0.44271 -0.43634 -0.42693 -0.42395 -0.42295 -0.41700 -0.41662 -0.40474 -0.39840 -0.39282 -0.38745 -0.38652 -0.35768 -0.35530 -0.34680 -0.34503 -0.34264 -0.33135 -0.32631 -0.30776 -0.29229 -0.29003 -0.28761 -0.28572 -0.28088 -0.27822 -0.27500 -0.27156 -0.26978 -0.26149 -0.25464 -0.22725 -0.18190 -0.14539 -0.14251 -0.08323 -0.08164 -0.04529 -0.03451 -0.03417 -0.03138 -0.01247 -0.00831 0.03536 0.04625 0.05791 0.07091 0.07518 0.07984 0.08281 0.08817 0.09650 0.09881 0.10447 0.11211 0.11854 0.12529 0.13138 0.13804 0.14226 0.14411 0.15214 0.15518 0.16099 0.17164 0.17552 0.18187 0.19010 0.19911 0.20575 0.21181 0.22151 0.22467 0.22755 0.23671 0.24151 0.25136 0.25511 0.26479 0.26934 0.27332 0.28023 0.29717 0.29987 0.30713 0.31976 0.33313 0.34008 0.34261 0.35385 0.35733 0.36170 0.36977 0.37501 0.37620 0.38944 0.39645 0.40563 0.40837 0.41264 0.42753 0.44424 0.45113 0.46278 0.46663 0.47214 0.48267 0.48612 0.50449 0.50762 0.53017 0.54166 0.55232 0.57389 0.59915 0.60356 0.60551 0.61126 0.62022 0.63364 0.64462 0.64728 0.65941 0.66429 0.67966 0.68752 0.69383 0.70388 0.70978 0.72321 0.73743 0.76125 0.78210 0.81190 0.81955 0.83744 0.83979 0.85135 0.88072 0.88650 0.88730 0.89606 0.90349 0.91158 0.92920 0.93629 0.94632 0.95290 0.97395 0.98006 0.99408 0.99596 0.99989 1.01211 1.02192 1.02496 1.04715 1.06579 1.07919 1.08146 1.11595 1.13399 1.13577 1.15497 1.17686 1.20412 1.21597 1.24516 1.25400 1.26953 1.29069 1.32021 1.35032 1.36451 1.40308 1.43532 1.45253 1.46846 1.53081 1.65391 1.67258 1.93408 5.00483 5.01297 5.03512 5.03778 5.05979 5.06795 7.19691 7.20076 22.25779 22.46963 22.47949 22.50016 22.50250 22.51271 22.56259 22.58327 22.62051 22.62859 22.67620 22.76316 31.53971 41.36061 41.36195 41.38083 41.38153 41.46432 41.46464 52.99458 191.41138 191.41511 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 S S F O O O O O O N 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 1.071051 1.070812 -0.213209 -0.392943 -0.393365 -0.578320 -0.486417 -0.579477 -0.485854 -0.173522 -0.431343 -0.430993 0.476141 -0.319731 -0.316705 -0.511632 -0.377407 0.340715 -0.182570 -0.413563 -0.759838 -0.760673 0.260154 0.247902 0.255469 0.250501 0.259967 0.253092 0.261960 0.253641 0.253193 0.228620 0.227584 0.256905 0.281287 0.294999 0.342803 0.343522 0.281365 0.295879 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S S F O O O O O O N C C C C C C C C C C C C 1.071051 1.070812 -0.213209 -0.392943 -0.393365 -0.578320 -0.486417 -0.579477 -0.485854 -0.173522 0.076713 0.074977 0.476141 0.193328 0.198896 -0.258439 -0.148787 0.340715 0.045014 -0.156657 0.159251 0.160093 0.00000 -8.70632236e-01 -5.14838747e-01 -2.49715584e-01 3.27317008e+02 -7.54829470e+00 2.21407992e+02 -2.28116566e+00 1.46532768e+01 1.42889335e+02 -10.5708 -6.8663 0.0011 0.0015 0.0019 1.7391 17.4347 29.0534 31.7960 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2591 28.9885 31.6904 35.4814 46.4243 61.6399 65.4866 81.7009 86.3748 93.8570 170.9604 176.4766 179.1998 180.2417 191.4623 207.4981 219.1002 224.4744 228.4150 235.6770 242.3695 250.6178 253.5261 257.1311 305.8658 319.2730 337.3196 342.2356 350.9563 387.0413 402.0811 404.7097 432.1072 450.6523 461.7272 467.3572 503.6760 564.2344 572.7997 592.0106 595.7037 596.6061 677.5814 707.2426 756.2498 770.3527 788.5111 818.0337 824.0967 826.9258 845.8185 880.1603 912.6018 913.5756 923.0209 923.5883 953.7680 971.9634 991.4206 995.4058 1002.9039 1011.9170 1019.1511 1048.5403 1054.8397 1058.0855 1079.8159 1111.8458 1146.2121 1175.8172 1184.6147 1224.6322 1236.2445 1282.0190 1286.9532 1297.9097 1317.9345 1322.2082 1324.8823 1327.0353 1372.3766 1379.1806 1381.4449 1401.6411 1411.8245 1414.6001 1432.6543 1435.9938 1437.8037 1443.4954 1455.3653 1481.6635 1490.6570 1508.4462 1579.4418 1630.2846 2985.4081 2986.3503 2993.0316 2997.8355 3003.8712 3005.6331 3058.1234 3059.0889 3080.3202 3083.3232 3140.1519 3152.1393 3153.0443 3163.5062 3176.7142 3184.3690 3184.7994 3189.6142 6.8275 5.5611 7.1168 6.8575 5.8057 5.9927 10.6332 5.3091 5.2820 5.8044 3.4653 6.6713 4.7100 3.5849 3.0974 1.3150 2.0081 2.1576 3.2546 3.2863 2.7907 4.0351 3.9053 4.2038 7.8052 8.4426 10.3111 9.9465 4.1306 3.9985 3.1421 4.7051 4.2313 3.6841 6.7591 5.5624 8.4843 4.9543 5.1429 7.8695 5.6994 4.7564 1.9820 5.8950 1.3449 1.3098 1.3156 11.7793 10.6112 1.8666 1.4240 4.7402 6.9724 6.7485 3.8527 3.6210 1.3105 4.6079 1.3958 1.3496 2.7077 2.9283 3.9359 1.6751 1.7120 2.1572 1.6283 1.7324 1.8279 2.0536 1.1647 1.5504 1.4897 1.2167 1.1880 1.3417 1.1692 1.1526 1.1407 1.1695 1.5024 1.2470 4.0062 1.8331 1.0456 1.0529 1.0544 1.0551 1.0950 1.0834 2.7347 1.1551 1.4449 1.8787 6.6146 7.0762 1.0613 1.0606 1.0645 1.0650 1.0276 1.0270 1.0991 1.0991 1.1020 1.1023 1.0869 1.1068 1.1070 1.0938 1.0913 1.1074 1.1074 1.0968 0.0012 0.0028 0.0042 0.0051 0.0074 0.0134 0.0269 0.0209 0.0232 0.0301 0.0597 0.1224 0.0891 0.0686 0.0669 0.0334 0.0568 0.0641 0.1000 0.1075 0.0966 0.1493 0.1479 0.1638 0.4302 0.5071 0.6913 0.6864 0.2998 0.3529 0.2993 0.4541 0.4655 0.4408 0.8490 0.7158 1.2681 0.9293 0.9942 1.6250 1.1916 0.9975 0.5361 1.7373 0.4532 0.4580 0.4819 4.6442 4.2459 0.7520 0.6002 2.1636 3.4213 3.3185 1.9339 1.8199 0.7024 2.5648 0.8083 0.7878 1.6046 1.7667 2.4086 1.0851 1.1224 1.4229 1.1186 1.2618 1.4150 1.6728 0.9630 1.3700 1.3414 1.1782 1.1593 1.3317 1.1965 1.1872 1.1797 1.2134 1.6672 1.3975 4.5045 2.1218 1.2279 1.2414 1.2750 1.2819 1.3338 1.3301 3.4127 1.4940 1.8916 2.5186 9.7222 11.0809 5.5732 5.5727 5.6183 5.6391 5.4632 5.4665 6.0560 6.0602 6.1604 6.1744 6.3145 6.4795 6.4842 6.4495 6.4887 6.6164 6.6178 6.5743 0.0779 2.3057 5.2657 1.0017 1.2066 0.5263 0.3518 2.2789 2.0177 23.0349 1.6297 0.4330 6.1192 3.9476 1.3956 4.0988 5.1744 0.2978 0.0989 2.7585 2.3008 3.8240 0.2663 8.8470 15.5423 14.5331 41.0461 5.0661 18.1482 4.0031 6.6137 2.9923 11.7298 5.4043 26.1135 110.9502 2.9178 3.8758 4.3770 59.1782 14.2181 5.5915 21.9594 6.9584 42.1999 4.5261 17.5840 13.6457 83.9589 73.3962 4.6376 11.3368 69.8588 56.2401 120.0114 58.3617 0.5778 0.3261 11.7531 7.8152 118.5445 17.0007 9.2342 122.7260 35.7272 4.1362 9.9831 31.7498 80.6817 31.9049 1.7234 49.5837 27.2298 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