Gaussian 09 GINC-KIMIK2029 CBGUSER 000242807 EM64L-G09RevD.01 16-Jan-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 313.6720999999998 0 1 AuxInfo=1/0/N:8,10,20,21,9,12,18,19,11,13,16,17,14,15,1,7,3,4,5,6,2/E:(3,4)(7,8)(11,12)(13,14)(17,18)(19,20)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:37ClSO1O1O1O1NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;s2;s2;;;s8;s8;s7s9;s10;s2s12;s3s7;s4s7;s14;s15s16;s16;s17;s18;s19s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10843.inp" -scrdir="/scratch/" chk=000242807.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 000242807 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 35 32 16 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 34.9688527 31.9720718 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 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 3 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 4 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 16 16 17 18 18 19 19 20 20 21 2 5 6 13 14 15 11 14 15 9 10 22 23 11 24 25 12 26 27 28 29 13 30 31 32 33 16 17 17 18 19 20 34 21 35 21 36 37 2.12 1.4247 1.4247 1.742 1.2025 1.2026 1.4812 1.4412 1.4411 1.533 1.5347 1.1084 1.1084 1.537 1.1083 1.1086 1.5361 1.108 1.108 1.1151 1.1149 1.5316 1.1116 1.1117 1.1152 1.1152 1.5029 1.5031 1.4236 1.3776 1.3776 1.416 1.0909 1.416 1.0909 1.3896 1.0914 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 5 5 6 11 11 14 9 9 9 10 10 22 8 8 8 11 11 24 8 8 8 12 12 26 7 7 7 9 9 28 10 10 10 13 13 30 2 2 2 12 12 32 3 3 7 4 4 7 14 14 17 15 15 16 16 16 20 17 17 21 18 18 21 19 19 20 2 2 2 2 2 2 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 6 13 6 13 13 14 15 15 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 9 28 29 28 29 29 13 30 31 30 31 31 12 32 33 32 33 33 7 16 16 7 17 17 17 18 18 16 19 19 20 34 34 21 35 35 21 36 36 20 37 37 105.3583 105.3615 96.8958 121.9774 111.8064 111.8118 123.6175 123.6472 112.6494 111.0528 109.9006 109.8976 109.9463 109.9354 105.9836 110.6848 110.2334 110.2305 109.8547 109.785 105.9454 111.0834 109.813 109.8049 110.0739 110.0733 105.8608 110.9833 108.282 108.3218 110.6697 110.6192 107.8591 111.1201 109.2688 109.269 110.2885 110.2844 106.4927 110.7075 111.7099 111.7137 109.607 109.6043 103.2479 124.3903 130.8641 104.7439 124.4331 130.8269 104.7388 108.9245 129.8426 121.2328 108.9293 129.8407 121.2299 117.6758 121.4752 120.849 117.6772 121.4744 120.8484 121.0919 118.8744 120.0337 121.0924 118.8744 120.0332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 1 1 1 5 5 5 6 6 6 14 14 14 15 15 15 11 11 15 15 11 11 14 14 10 10 10 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 10 10 10 30 30 30 31 31 31 3 3 7 7 4 4 7 7 14 14 18 18 14 14 17 17 15 15 16 16 16 16 34 34 17 17 35 35 18 18 36 36 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 12 32 33 12 32 33 12 32 33 9 28 29 9 28 29 3 16 3 16 4 17 4 17 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 7 28 29 7 28 29 7 28 29 13 30 31 13 30 31 13 30 31 2 32 33 2 32 33 2 32 33 17 18 17 18 16 19 16 19 15 19 15 19 20 34 20 34 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 37 -179.9556 57.5894 -57.5013 70.4273 -52.0278 -167.1185 -70.3334 167.2116 52.1209 90.3858 -31.2726 -147.9923 -85.994 152.3476 35.6278 2.4974 -177.9294 179.2323 -1.1945 -2.4263 177.9376 -179.1601 1.2038 -179.8334 58.4255 -58.182 58.2895 -63.4515 179.9409 -57.9721 -179.7132 63.6792 -179.9961 -57.9972 58.0111 -58.1457 63.8532 179.8615 58.1646 -179.8365 -63.8281 -179.7133 -59.4629 60.0197 -57.7499 62.5005 -178.0169 58.3735 178.6239 -61.8935 -179.975 58.0999 -58.0549 58.1781 -63.747 -179.9018 -58.1386 179.9363 63.7815 -179.986 -56.3129 56.3379 -58.6564 65.0168 177.6676 58.6869 -177.64 -64.9892 -179.7758 0.3629 0.6899 -179.1714 179.6808 -0.4428 -0.7159 179.1605 0.0162 -179.8728 179.8917 0.0027 179.9043 -0.0712 0.0578 -179.9178 -179.9239 0.0514 -0.0607 179.9146 -0.06 179.9728 179.9157 -0.0515 0.0583 -179.9738 -179.9172 0.0508 0.0021 -179.9655 179.9689 0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 222 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 37 37 37 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= 13861 NPrTT= 69122 LenC2= 10243 LenP2D= 31804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.48D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00280 0.00294 0.00317 0.00332 0.00406 0.00626 0.00882 0.01164 0.01187 0.01618 0.01712 0.01988 0.02046 0.02064 0.02144 0.02198 0.02231 0.03542 0.03606 0.03625 0.03829 0.03899 0.03969 0.04160 0.04273 0.04323 0.04812 0.04833 0.04876 0.04908 0.05377 0.06563 0.07831 0.08084 0.08100 0.08230 0.08633 0.09670 0.11415 0.11623 0.11772 0.11817 0.12024 0.12037 0.12139 0.12788 0.16000 0.16000 0.16007 0.16263 0.20456 0.21897 0.21941 0.21974 0.22000 0.22103 0.22704 0.23151 0.23621 0.24526 0.24896 0.24995 0.25000 0.25000 0.25005 0.25450 0.25645 0.27519 0.28870 0.28981 0.29207 0.29624 0.30251 0.30829 0.31936 0.32053 0.32074 0.32099 0.32388 0.32428 0.32633 0.32758 0.32772 0.32790 0.32805 0.32815 0.33162 0.34653 0.34679 0.34712 0.34718 0.34942 0.37707 0.38747 0.40755 0.40896 0.43874 0.45577 0.47890 0.48903 0.49681 0.79170 1.03553 1.08193 RFO step: Lambda=-3.11112973D-07. 1 2 3 0.00160767 0.00000163 0.00000000 0.00000100 0.00000006 0.00000006 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 4.59833 3.05622 3.05639 3.69005 2.37413 2.37437 2.77586 2.69594 2.69516 2.91816 2.92282 2.09572 2.09581 2.92283 2.09213 2.09185 2.93835 2.09466 2.09404 2.08811 2.08836 2.88069 2.09022 2.09045 2.08179 2.08217 2.83210 2.83257 2.67814 2.65036 2.65032 2.68273 2.06822 2.68283 2.06821 2.67949 2.06958 2.06961 1.90333 1.90346 1.68229 2.09636 1.91537 1.91768 2.16408 2.16367 1.95528 1.95792 1.91240 1.91240 1.90714 1.90861 1.86295 1.94545 1.91757 1.91808 1.90229 1.90282 1.87620 1.94437 1.90865 1.91059 1.91557 1.91622 1.86681 1.96236 1.87406 1.87685 1.92297 1.92230 1.90352 1.91242 1.90907 1.90951 1.92220 1.92704 1.88329 1.92413 1.77618 1.77478 2.00479 2.01076 1.94332 2.17857 2.26259 1.84202 2.17851 2.26258 1.84210 1.89274 2.27068 2.11976 1.89262 2.27104 2.11952 2.05154 2.10841 2.12323 2.05160 2.10854 2.12304 2.11193 2.08832 2.08293 2.11201 2.08838 2.08280 3.05862 0.92375 -1.08351 1.08809 -1.04678 -3.05404 -1.25326 2.89506 0.88779 1.58908 -0.52884 -2.57515 -1.53219 2.63308 0.58677 0.01619 -3.12905 3.13960 -0.00564 -0.01628 3.12903 -3.13970 0.00561 3.13559 1.02501 -1.03599 1.01418 -1.09640 3.12578 -1.02431 -3.13489 1.08729 3.14143 -1.02120 1.01875 -1.01733 1.10323 -3.14001 1.01598 3.13654 -1.10670 -3.13800 -1.04827 1.05239 -1.01851 1.07122 -3.11131 1.02470 3.11443 -1.06810 3.11404 1.00531 -1.05418 0.99751 -1.11122 3.11248 -1.04973 3.12472 1.06523 -3.13697 -1.14316 1.15051 -1.03621 0.95759 -3.03192 1.04187 3.03567 -0.95384 3.14105 0.00139 0.00335 -3.13631 -3.14091 -0.00101 -0.00328 3.13662 -0.00005 -3.14012 3.13982 -0.00026 3.14030 -0.00022 0.00085 -3.13966 -3.14026 0.00050 -0.00055 3.14021 -0.00064 3.14137 3.13986 -0.00132 0.00075 -3.14121 -3.14000 0.00122 -0.00016 -3.14138 3.14102 -0.00020 0.00017 0.00016 0.00017 -0.00006 -0.00008 -0.00009 -0.00001 0.00006 0.00006 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00006 0.00001 0.00000 0.00001 0.00000 0.00007 0.00007 -0.00010 0.00004 0.00004 0.00005 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 -0.00009 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00005 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00004 -0.00003 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00130 0.00050 0.00051 0.00043 -0.00017 -0.00017 -0.00013 0.00022 0.00022 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00015 0.00001 0.00001 -0.00001 -0.00001 0.00023 0.00024 -0.00026 0.00007 0.00008 0.00010 0.00000 0.00010 0.00000 0.00005 0.00001 0.00001 0.00045 0.00037 -0.00039 -0.00029 -0.00009 -0.00005 -0.00008 -0.00005 0.00012 0.00008 -0.00007 -0.00001 0.00004 -0.00001 -0.00003 0.00010 -0.00002 0.00000 0.00005 0.00002 -0.00016 -0.00003 0.00007 0.00003 0.00002 -0.00001 -0.00008 0.00008 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0.00000 0.00016 0.00004 0.00011 -0.00002 -0.00020 -0.00004 -0.00011 0.00004 -0.00011 -0.00010 0.00002 0.00003 0.00011 0.00012 -0.00005 -0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00011 0.00001 0.00001 -0.00057 -0.00001 0.00000 0.00007 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00011 0.00002 0.00000 -0.00009 0.00001 0.00001 0.00001 0.00002 0.00004 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00007 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00000 0.00003 -0.00002 -0.00011 0.00000 0.00000 0.00007 0.00005 0.00002 -0.00007 -0.00003 0.00004 0.00000 0.00002 -0.00001 -0.00002 0.00007 0.00004 0.00001 -0.00005 -0.00006 -0.00002 0.00007 0.00001 -0.00006 -0.00002 0.00003 -0.00003 0.00002 0.00007 0.00017 -0.00007 -0.00009 -0.00009 -0.00010 0.00004 0.00006 0.00006 0.00000 -0.00006 0.00021 0.00007 0.00004 -0.00006 -0.00006 -0.00015 -0.00006 0.00002 0.00004 -0.00007 0.00002 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00082 -0.00089 -0.00076 -0.00080 -0.00087 -0.00075 -0.00087 -0.00094 -0.00081 0.00052 0.00055 0.00053 0.00077 0.00080 0.00078 0.00050 0.00026 0.00028 0.00004 -0.00022 -0.00030 0.00000 -0.00008 0.00008 0.00007 0.00006 0.00005 0.00003 0.00002 0.00005 0.00003 0.00003 -0.00012 -0.00010 -0.00017 -0.00008 -0.00006 -0.00013 -0.00009 -0.00007 -0.00014 -0.00039 -0.00035 -0.00056 -0.00033 -0.00028 -0.00050 -0.00041 -0.00036 -0.00058 0.00043 0.00040 0.00041 0.00039 0.00035 0.00037 0.00042 0.00039 0.00041 0.00018 0.00037 0.00002 0.00020 0.00039 0.00004 0.00016 0.00035 0.00000 -0.00024 -0.00027 0.00002 -0.00002 0.00000 -0.00002 0.00008 0.00007 -0.00006 -0.00005 -0.00003 -0.00002 -0.00004 0.00006 -0.00008 0.00002 0.00012 -0.00001 0.00010 -0.00003 0.00008 0.00006 -0.00002 -0.00004 -0.00009 -0.00009 0.00004 0.00005 0.00000 -0.00001 0.00002 0.00002 0.00142 0.00051 0.00052 -0.00013 -0.00018 -0.00018 -0.00006 0.00023 0.00021 0.00004 -0.00004 0.00000 0.00000 -0.00010 0.00005 0.00004 -0.00010 0.00001 0.00003 0.00001 0.00002 0.00018 0.00002 0.00000 0.00001 0.00000 0.00024 0.00024 -0.00033 0.00007 0.00008 0.00012 -0.00001 0.00012 -0.00001 0.00001 0.00001 0.00001 0.00048 0.00035 -0.00050 -0.00029 -0.00009 0.00002 -0.00003 -0.00003 0.00005 0.00004 -0.00002 -0.00001 0.00006 -0.00002 -0.00005 0.00017 0.00002 0.00001 0.00001 -0.00003 -0.00018 0.00004 0.00007 -0.00003 0.00000 0.00003 -0.00012 0.00009 0.00010 0.00029 -0.00006 -0.00016 -0.00027 -0.00002 0.00006 0.00004 0.00010 -0.00004 -0.00015 0.00039 0.00022 0.00022 -0.00010 -0.00016 -0.00043 -0.00001 0.00015 -0.00014 -0.00003 0.00017 -0.00014 0.00012 -0.00016 0.00004 0.00011 -0.00014 0.00003 0.00001 0.00019 -0.00019 0.00001 0.00019 -0.00020 -0.00005 -0.00015 0.00020 -0.00004 -0.00016 0.00020 -0.00125 -0.00145 -0.00113 -0.00154 -0.00173 -0.00141 -0.00108 -0.00128 -0.00096 0.00109 0.00104 0.00115 0.00176 0.00172 0.00183 0.00020 0.00026 -0.00041 -0.00035 -0.00003 -0.00028 0.00057 0.00033 0.00056 0.00043 0.00064 0.00048 0.00035 0.00055 0.00056 0.00043 0.00064 0.00002 0.00010 -0.00002 0.00006 0.00014 0.00002 0.00002 0.00010 -0.00002 0.00011 0.00025 -0.00022 0.00024 0.00039 -0.00008 0.00001 0.00015 -0.00032 0.00098 0.00082 0.00095 0.00086 0.00070 0.00082 0.00098 0.00083 0.00095 0.00093 0.00141 0.00048 0.00106 0.00154 0.00061 0.00092 0.00139 0.00047 0.00029 0.00021 0.00023 0.00014 -0.00043 -0.00037 -0.00017 -0.00011 -0.00004 -0.00009 0.00004 -0.00001 0.00012 0.00009 0.00003 0.00000 -0.00007 -0.00006 -0.00001 0.00001 -0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 4.59974 3.05673 3.05691 3.68992 2.37396 2.37420 2.77579 2.69617 2.69537 2.91820 2.92279 2.09571 2.09581 2.92273 2.09218 2.09188 2.93825 2.09467 2.09407 2.08812 2.08838 2.88087 2.09023 2.09045 2.08180 2.08218 2.83234 2.83281 2.67782 2.65044 2.65040 2.68285 2.06821 2.68295 2.06819 2.67950 2.06959 2.06962 1.90381 1.90381 1.68179 2.09607 1.91528 1.91770 2.16405 2.16365 1.95533 1.95796 1.91237 1.91238 1.90720 1.90859 1.86289 1.94562 1.91759 1.91809 1.90230 1.90279 1.87602 1.94441 1.90872 1.91056 1.91557 1.91624 1.86669 1.96245 1.87416 1.87714 1.92291 1.92214 1.90326 1.91240 1.90913 1.90955 1.92231 1.92700 1.88314 1.92452 1.77639 1.77500 2.00468 2.01060 1.94289 2.17856 2.26274 1.84188 2.17847 2.26275 1.84196 1.89286 2.27052 2.11980 1.89273 2.27090 2.11955 2.05155 2.10860 2.12304 2.05162 2.10873 2.12284 2.11188 2.08817 2.08313 2.11196 2.08822 2.08300 3.05736 0.92231 -1.08464 1.08655 -1.04851 -3.05545 -1.25435 2.89378 0.88683 1.59017 -0.52780 -2.57400 -1.53043 2.63480 0.58859 0.01639 -3.12879 3.13920 -0.00599 -0.01631 3.12875 -3.13912 0.00594 3.13616 1.02545 -1.03536 1.01465 -1.09606 3.12633 -1.02375 -3.13446 1.08793 3.14145 -1.02110 1.01873 -1.01727 1.10337 -3.13999 1.01600 3.13664 -1.10672 -3.13789 -1.04802 1.05217 -1.01827 1.07161 -3.11139 1.02471 3.11458 -1.06841 3.11502 1.00613 -1.05324 0.99837 -1.11052 3.11330 -1.04875 3.12555 1.06618 -3.13603 -1.14176 1.15099 -1.03515 0.95913 -3.03131 1.04279 3.03707 -0.95337 3.14134 0.00160 0.00358 -3.13617 -3.14134 -0.00138 -0.00345 3.13651 -0.00008 -3.14021 3.13986 -0.00027 3.14042 -0.00013 0.00088 -3.13967 -3.14033 0.00044 -0.00056 3.14022 -0.00066 3.14132 3.13987 -0.00133 0.00077 -3.14118 -3.14000 0.00124 -0.00016 -3.14140 3.14104 -0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000029 0.007188 0.001608 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.408256e-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 1 2 2 2 3 4 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 16 16 17 18 18 19 19 20 20 21 2 5 6 13 14 15 11 14 15 9 10 22 23 11 24 25 12 26 27 28 29 13 30 31 32 33 16 17 17 18 19 20 34 21 35 21 36 37 2.4333 1.6173 1.6174 1.9527 1.2563 1.2565 1.4689 1.4266 1.4262 1.5442 1.5467 1.109 1.1091 1.5467 1.1071 1.107 1.5549 1.1084 1.1081 1.105 1.1051 1.5244 1.1061 1.1062 1.1016 1.1018 1.4987 1.4989 1.4172 1.4025 1.4025 1.4196 1.0945 1.4197 1.0944 1.4179 1.0952 1.0952 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 1 1 1 5 5 6 11 11 14 9 9 9 10 10 22 8 8 8 11 11 24 8 8 8 12 12 26 7 7 7 9 9 28 10 10 10 13 13 30 2 2 2 12 12 32 3 3 7 4 4 7 14 14 17 15 15 16 16 16 20 17 17 21 18 18 21 19 19 20 2 2 2 2 2 2 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 6 13 6 13 13 14 15 15 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 9 28 29 28 29 29 13 30 31 30 31 31 12 32 33 32 33 33 7 16 16 7 17 17 17 18 18 16 19 19 20 34 34 21 35 35 21 36 36 20 37 37 109.0527 109.06 96.3883 120.1126 109.7426 109.8751 123.9928 123.9693 112.0291 112.1805 109.5722 109.5722 109.2708 109.3552 106.7389 111.4661 109.8688 109.8979 108.9931 109.0237 107.4983 111.4039 109.3576 109.4688 109.754 109.7911 106.9601 112.435 107.3759 107.5357 110.1781 110.1396 109.0639 109.5736 109.3817 109.4071 110.134 110.4111 107.9048 110.2444 101.7674 101.6873 114.8658 115.2079 111.344 124.8228 129.6366 105.5402 124.8192 129.6361 105.5443 108.4461 130.1006 121.4533 108.4392 130.1209 121.4398 117.5447 120.8031 121.6522 117.5482 120.8105 121.6413 121.0049 119.6518 119.3432 121.0091 119.6554 119.3355 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 1 1 1 5 5 5 6 6 6 14 14 14 15 15 15 11 11 15 15 11 11 14 14 10 10 10 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 10 10 10 30 30 30 31 31 31 3 3 7 7 4 4 7 7 14 14 18 18 14 14 17 17 15 15 16 16 16 16 34 34 17 17 35 35 18 18 36 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 12 32 33 12 32 33 12 32 33 9 28 29 9 28 29 3 16 3 16 4 17 4 17 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 7 28 29 7 28 29 7 28 29 13 30 31 13 30 31 13 30 31 2 32 33 2 32 33 2 32 33 17 18 17 18 16 19 16 19 15 19 15 19 20 34 20 34 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 175.246 52.9271 -62.0808 62.3429 -59.9759 -174.9838 -71.8067 165.8745 50.8666 91.0473 -30.3002 -147.5452 -87.7882 150.8643 33.6193 0.9278 -179.2813 179.886 -0.3231 -0.9329 179.28 -179.8914 0.3216 179.6563 58.7288 -59.3581 58.1081 -62.8193 179.0938 -58.6885 -179.6159 62.2972 179.9907 -58.5104 58.37 -58.2886 63.2103 -179.9094 58.2114 179.7103 -63.4093 -179.7939 -60.0614 60.2974 -58.3561 61.3765 -178.2647 58.7112 178.4437 -61.1975 178.4213 57.6 -60.4003 57.1533 -63.6681 178.3317 -60.1453 179.0334 61.0331 -179.7349 -65.4985 65.9192 -59.3706 54.8659 -173.7164 59.6949 173.9313 -54.651 179.9691 0.0797 0.192 -179.6974 -179.9608 -0.0577 -0.1878 179.7152 -0.0026 -179.9158 179.8982 -0.0149 179.9257 -0.0124 0.0487 -179.8895 -179.9237 0.0286 -0.0315 179.9208 -0.0366 179.987 179.901 -0.0754 0.0432 -179.9783 -179.9087 0.0698 -0.0093 -179.9879 179.9671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 313.6720999999998 AuxInfo=1/0/N:8,10,20,21,9,12,18,19,11,13,16,17,14,15,1,7,3,4,5,6,2/E:(3,4)(7,8)(11,12)(13,14)(17,18)(19,20)/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:37ClSO1O1O1O1NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;s2;s2;;;s8;s8;s7s9;s10;s2s12;s3s7;s4s7;s14;s15s16;s16;s17;s18;s19s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.120000 0.000000 10.965606 9.639689 0.000000 10.864378 9.569116 4.629822 0.000000 2.850272 1.424691 9.694366 10.215803 0.000000 2.850326 1.424685 10.272238 9.635896 2.491849 0.000000 10.406202 9.025652 2.341153 2.341484 9.380960 9.380835 0.000000 6.793355 5.226267 4.779363 4.734338 5.604345 5.603274 3.839664 0.000000 7.921742 6.564661 3.640369 3.570550 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4.882285 3.205925 12.971266 12.771215 3.706897 7.287540 5.820155 8.236314 5.092393 9.680613 10.678140 3.706110 2.631187 2.459465 1.402490 2.880588 0.000000 14.748632 13.565259 4.593715 5.271121 13.862123 14.109712 4.686432 8.379835 6.874176 9.302610 6.142433 10.778366 11.737501 3.864093 4.276518 2.413278 2.798958 1.419640 2.469848 0.000000 14.764894 13.561249 5.270506 4.594400 13.995777 13.960216 4.686392 8.373802 6.865641 9.292270 6.142358 10.770235 11.730917 4.276129 3.864506 2.798750 2.413350 2.469751 1.419693 1.417925 0.000000 7.367609 5.496782 4.636024 5.447252 5.490298 6.085875 4.149293 1.109005 2.182181 2.180448 2.780931 2.783806 4.179824 4.847067 5.253826 6.241260 6.435570 7.447236 7.776175 8.635897 8.777428 0.000000 7.443888 5.513219 5.469909 4.619874 5.921435 5.660375 4.154583 1.109055 2.182217 2.181578 2.785612 2.784521 4.197691 5.268594 4.842324 6.445718 6.242343 7.789375 7.445155 8.786604 8.638446 1.779992 0.000000 8.299049 6.983937 3.224828 4.272545 7.265680 7.687439 2.745358 2.184585 1.107108 2.803443 2.175439 4.245868 5.203103 3.200635 3.766922 4.379146 4.641295 5.502339 5.922977 6.617155 6.793511 2.536788 3.099267 0.000000 8.372581 7.000676 4.338742 3.142216 7.600399 7.357250 2.748510 2.184845 1.106957 2.808837 2.175725 4.249458 5.222367 3.806994 3.161522 4.663630 4.365260 5.955987 5.477010 6.810902 6.610012 3.099317 2.533700 1.785502 0.000000 5.732398 4.565954 5.610142 6.252681 4.968910 5.482737 5.199230 2.181158 2.794925 1.108447 4.228253 2.193499 2.735074 5.762827 6.085924 6.944598 7.107918 8.031696 8.316986 9.122163 9.247098 2.530140 3.095659 2.576122 3.140337 0.000000 5.827629 4.584591 6.318101 5.547125 5.441526 5.005249 5.204536 2.182351 2.795415 1.108118 4.232922 2.193733 2.759827 6.122713 5.735020 7.129602 6.933866 8.350526 8.008461 9.265293 9.115388 3.095570 2.534269 3.131536 2.582790 1.781341 0.000000 9.841517 8.046439 2.634525 3.944469 8.049873 8.529346 2.085226 2.805005 2.189129 4.241614 1.104980 5.251580 6.607367 2.664431 3.380590 4.060579 4.368414 5.270397 5.749103 6.459582 6.657529 2.574262 3.140413 2.523287 3.094970 4.426735 4.780398 0.000000 9.905088 8.062552 3.927371 2.664466 8.357322 8.232210 2.087393 2.806368 2.188734 4.245938 1.105111 5.255855 6.623696 3.372003 2.680916 4.366008 4.069026 5.743831 5.282140 6.657101 6.466153 3.135710 2.580735 3.094560 2.521987 4.780221 4.437802 1.799984 0.000000 5.036151 3.026030 6.994608 7.534675 2.981533 3.848391 6.559437 2.781094 4.223137 2.186938 5.217925 1.106095 2.169796 7.265197 7.531535 8.618929 8.754960 9.796189 10.038415 10.965192 11.072475 2.542819 3.099024 4.429400 4.773342 2.546719 3.102969 5.117014 5.421442 0.000000 5.112831 3.033343 7.593640 6.976132 3.709639 3.112973 6.583139 2.804075 4.238608 2.187358 5.245535 1.106217 2.173410 7.572191 7.267501 8.784386 8.628957 10.073753 9.796935 11.097418 10.974719 3.134691 2.568769 4.783981 4.434756 3.103165 2.530090 5.453926 5.149465 1.788716 0.000000 3.140024 2.429818 8.153494 8.633875 3.042328 3.754465 7.793358 4.289669 5.322115 2.867688 6.706682 2.224787 1.101635 8.387754 8.625798 9.579674 9.705601 10.645883 10.875204 11.728199 11.831262 4.450826 4.822309 5.212048 5.538997 2.636833 3.222055 6.824065 7.079731 2.547928 3.125367 0.000000 3.248787 2.428732 8.691699 8.153249 3.763524 2.972524 7.824556 4.314277 5.344795 2.876026 6.739226 2.229026 1.101839 8.670217 8.403222 9.742155 9.601076 10.916822 10.659706 11.864736 11.749044 4.828237 4.503520 5.531237 5.255054 3.192785 2.672510 7.094884 6.880792 3.125424 2.556293 1.819679 0.000000 13.856388 12.647771 3.065154 5.767815 12.722985 13.376329 4.243521 7.587629 6.198526 8.517375 5.492184 9.916484 10.889337 2.935579 4.539966 2.176459 3.452788 1.094457 3.974993 2.200885 3.468674 7.598025 8.175419 5.716744 6.464149 8.180410 8.720087 5.476544 6.256589 9.912765 10.377522 10.751382 11.198958 0.000000 13.918474 12.632704 5.767632 3.066157 13.236091 12.803586 4.243664 7.564102 6.164936 8.477248 5.492194 9.885174 10.864261 4.539951 2.936233 3.452699 2.176511 3.974987 1.094448 3.468673 2.200811 8.157581 7.590292 6.414088 5.670088 8.667718 8.135991 6.267299 5.494501 10.330636 9.900353 11.148097 10.754364 5.069354 0.000000 15.634518 14.511796 5.359557 6.361012 14.774684 15.108606 5.724339 9.376740 7.874880 10.267127 7.165170 11.747770 12.674156 4.790014 5.370425 3.410511 3.893989 2.180170 3.453955 1.095174 2.175284 9.591837 9.826028 7.542647 7.837066 10.022487 10.247142 7.415625 7.714890 11.907237 12.109240 12.609792 12.814559 2.535862 4.365669 0.000000 15.661448 14.505226 6.360393 5.360373 14.994453 14.862644 5.724339 9.367305 7.861817 10.250678 7.165121 11.734687 12.663447 5.370060 4.790509 3.893797 3.410604 3.453830 2.180270 2.175213 1.095190 9.815002 9.592502 7.813251 7.528810 10.221657 10.008150 7.717153 7.424161 12.080435 11.911189 12.777821 12.625888 4.365659 2.535800 2.491162 0.000000 0.7688286 0.0552319 0.0546733 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= 233 233 233 234 234 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13861 NPrTT= 69122 LenC2= 10098 LenP2D= 31324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.81D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 233 233 233 233 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1754.61211648621 -1754.37203596909 0.240080517121 -1755.16916352511 -0.797127556020 -1755.23645748618 -0.067293961066 -1755.33135202276 -0.094894536579 -1755.35237064969 -0.021018626933 -1755.35541607377 -0.003045424076 -1755.35559969447 -0.000183620702 -1755.35562022332 -0.000020528852 -1755.35561822898 0.000001994338 -1755.35561594743 0.000002281551 -1755.35561882058 -0.000002873145 -1755.35561876550 0.000000055080 -1755.35561889718 -0.000000131684 -1755.35561890626 -0.000000009080 -1755.35561890734 -0.000000001081 -1755.35561890742 -0.000000000076 -1755.35561890735 0.000000000067 -1755.35561891 18 1.750909449625e+03 -7.707889648549e+03 2.413735067032e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.03940447e+00 1.12844649e-01 8.24250227e-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 17 16 8 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 -0.040728699 0.008092051 0.068706569 0.062608859 0.014997123 0.119567614 -0.022933631 -0.075842647 -0.004224298 -0.025799082 0.073447808 -0.016018468 -0.040135655 -0.199274693 -0.075799719 -0.042560729 0.174709762 -0.121408872 0.000082064 -0.000413419 -0.002361059 0.000045281 0.000043132 0.001001057 0.001037319 0.000432532 0.000809176 -0.002553782 0.000271748 0.001336556 0.009189427 -0.000141062 -0.002024171 0.000703975 -0.001264252 -0.009956246 0.075792252 0.004513449 0.032425143 0.018629576 0.078721258 0.001073180 0.021435924 -0.077116446 0.013315172 -0.015090333 0.011148176 -0.007163449 -0.014626920 -0.012692544 -0.005322778 0.010432829 -0.010587378 0.005412865 0.009994450 0.011669874 0.003622233 0.004899084 -0.016678024 0.003297136 0.004274390 0.017157633 0.000619821 -0.000111705 -0.001056637 0.000828183 -0.000083647 0.001228707 0.000490949 0.000141379 -0.001243055 -0.002061230 0.000044604 0.000471155 -0.002376657 0.000070030 -0.001597770 -0.000392372 0.000095497 0.001413012 -0.000845343 0.001980200 0.004335167 0.004263388 0.001695918 -0.003162383 0.004843488 0.000006686 0.001663933 0.001721315 0.000045061 -0.001217593 0.002041137 -0.011209273 0.000019329 -0.008597835 -0.011096911 -0.002252694 -0.008413228 -0.000628912 -0.002608433 -0.000099884 -0.000717391 0.002540241 -0.000510898 0.002541933 -0.000414123 0.001143020 0.002529932 0.000687063 0.001058509 0.199274693 0.037279461 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1755.46355921329 -1755.46406048227 -0.000501268978 -1755.46383643609 0.000224046180 -1755.46405312564 -0.000216689555 -1755.46406978737 -0.000016661727 -1755.46430977412 -0.000239986746 -1755.46430519994 0.000004574175 -1755.46431026184 -0.000005061898 -1755.46431007220 0.000000189641 -1755.46431023517 -0.000000162973 -1755.46431030804 -0.000000072867 -1755.46431030880 -0.000000000765 -1755.46431030917 -0.000000000368 -1755.46431030921 -0.000000000037 -1755.46431030918 0.000000000029 -1755.46431031 15 1.748810373208e+03 -7.589035422173e+03 2.356084458545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.692434 -88.318544 -18.814121 -18.814086 -18.780265 -18.780194 -14.067423 -10.037448 -10.037383 -9.993156 -9.955757 -9.950877 -9.950585 -9.946655 -9.946255 -9.946236 -9.944892 -9.944602 -9.933982 -9.922867 -9.918193 -9.169723 -7.910756 -6.995334 -6.982521 -6.982275 -5.931133 -5.928586 -5.927433 -1.009567 -0.996912 -0.978966 -0.923797 -0.897323 -0.819294 -0.785840 -0.758484 -0.738497 -0.723538 -0.718171 -0.691975 -0.654027 -0.628781 -0.613696 -0.584579 -0.571870 -0.568679 -0.552024 -0.526253 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-0.25875 -0.20075 -0.25483 0.47136 -0.65216 -0.06071 0.04525 -0.93408 -1.42899 -0.17982 -1.63104 -0.18303 -0.83712 -1.52023 -2.14177 1.46401 -0.12347 1.46667 0.14887 0.67571 0.00747 0.01819 -0.05847 2.63478 0.06109 0.04763 -0.17196 0.00115 -0.00232 0.00254 -0.00057 -0.00029 -0.00095 -0.00610 -0.00179 -0.04167 0.01771 -0.05232 0.01026 0.07543 0.05167 -0.06309 0.07699 0.00692 0.00342 -0.00535 -0.04726 0.05546 0.03012 -0.00253 0.00025 0.00012 0.00498 0.02189 -0.00118 -0.00038 1 Cl 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74388 1.22397 0.97445 1.01309 1.08627 0.94169 1.79770 1.80193 1.78604 0.22907 0.22862 0.23066 0.84235 0.89939 0.68301 0.95644 1.02937 0.74187 0.74112 1.22725 0.97879 1.00523 1.16402 0.61155 1.79776 1.79516 1.79657 0.21012 0.20819 0.21048 0.69748 0.68905 0.67619 0.53671 0.21567 0.51790 1.13254 0.85912 0.97886 0.85624 1.25150 1.06999 1.04550 0.39938 0.23355 0.37273 1.13254 0.85913 0.97879 0.85640 1.24895 1.08678 1.03130 0.39701 0.24801 0.36064 1.13292 0.85883 0.98912 1.01654 1.20133 0.91557 1.12221 0.48438 0.32167 0.42891 1.13292 0.85883 0.98929 1.01584 1.19207 0.94434 1.10244 0.47789 0.33729 0.41778 1.15925 0.83094 0.82696 0.71267 0.99467 0.97231 1.10671 0.17629 0.04429 0.39653 1.17429 0.81424 0.72320 0.62991 0.85208 0.92603 0.87874 0.04475 0.19999 0.12626 1.17429 0.81421 0.72560 0.62082 0.84856 0.93433 0.87840 0.03784 0.21310 0.13098 1.17431 0.81422 0.72471 0.63526 0.83069 0.92994 0.88814 0.04176 0.21438 0.13333 1.17430 0.81424 0.73280 0.64944 0.75921 0.98348 0.90047 0.02365 0.19761 0.13733 1.17426 0.81424 0.72411 0.62824 0.83825 0.95217 0.88112 0.03065 0.17245 0.09854 1.17450 0.81394 0.73805 0.78834 0.70595 0.98360 0.90155 0.06398 0.30377 0.15735 1.17454 0.81388 0.79238 0.23499 0.88066 0.84963 0.75662 0.15848 0.08505 0.17029 1.17454 0.81388 0.79225 0.23592 0.88161 0.84433 0.76116 0.15552 0.09356 0.16341 1.17431 0.81377 0.75034 0.49861 0.89453 0.91839 0.80966 -0.00141 -0.22327 0.18534 1.17431 0.81377 0.75033 0.49880 0.89388 0.92250 0.80611 -0.00123 -0.22723 0.18773 1.17439 0.81402 0.75552 0.55988 0.88643 0.95904 0.76284 0.06731 0.18389 0.18946 1.17439 0.81402 0.75551 0.55978 0.88647 0.95863 0.76324 0.06760 0.18263 0.19062 1.17444 0.81415 0.75952 0.52541 0.90941 0.91476 0.77011 0.12824 -0.00976 0.22420 1.17444 0.81415 0.75952 0.52543 0.90883 0.91807 0.76732 0.12576 0.00608 0.21101 0.51283 0.27762 0.51280 0.27719 0.51263 0.26204 0.51258 0.25893 0.51261 0.27262 0.51277 0.26996 0.50938 0.24801 0.50961 0.24801 0.50877 0.24804 0.50916 0.24990 0.50336 0.19515 0.50329 0.19564 0.51072 0.21858 0.51074 0.21861 0.51403 0.24546 0.51402 0.24547 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 Cl S O 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 -0.209783 0.920742 -0.199418 -0.199563 -0.471465 -0.468698 -0.220635 -0.369474 -0.378132 -0.386741 -0.372528 -0.314040 -0.631010 0.083469 0.083813 0.179725 0.181027 -0.352772 -0.352907 -0.210482 -0.210605 0.209553 0.210013 0.225331 0.228488 0.214778 0.217272 0.242612 0.242378 0.243192 0.240941 0.301485 0.301068 0.270698 0.270652 0.240511 0.240504 0.00000 3.52097210e+00 1.49665780e-01 7.19113177e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.9494 0.3804 1.8278 9.1421 -185.0378 -152.2385 -140.0606 -0.2488 6.4337 1.2995 -25.9255 6.8738 19.0517 -0.2488 6.4337 1.2995 1376.5264 13.3621 -62.1310 160.3417 17.5301 44.6175 153.9870 -2.1016 3.7385 -0.8928 -27397.1083 -1107.4238 -892.1129 -48.1644 985.1630 -52.8394 31.5957 407.6892 21.2970 -4118.3447 -4180.6002 -317.6998 6.6881 147.1784 -34.1509 0 -1755.4643103 4.563E-9 6.074E-5 -19.2749721,5.1104784,14.1644937,-0.1849743,4.783287,0.9661433 C01 [X(C14H16Cl1N1O4S1)] 3.5209721 0.1496658 0.7191132 @ -0.000054633 0.000011875 0.000161538 0.000141090 -0.000002265 0.000065566 0.000012092 0.000084265 0.000014351 0.000006997 -0.000087943 0.000016832 -0.000003069 -0.000130563 -0.000089783 -0.000025648 0.000124964 -0.000108443 -0.000055087 -0.000011821 -0.000039627 -0.000024892 -0.000000204 0.000028289 0.000010201 -0.000005990 -0.000084152 -0.000022046 -0.000010619 -0.000047893 0.000052972 0.000007812 0.000068226 0.000100927 -0.000004525 0.000031190 -0.000191752 -0.000009260 -0.000075326 -0.000033451 -0.000206758 0.000016194 -0.000033674 0.000198786 -0.000045339 0.000026850 0.000211132 -0.000009313 0.000025782 -0.000205273 0.000032721 -0.000046485 -0.000056826 -0.000015610 -0.000047393 0.000056348 -0.000038424 0.000050738 0.000040760 0.000020531 0.000050843 -0.000024275 0.000018917 0.000003723 -0.000003162 0.000002102 0.000000425 -0.000011578 -0.000006799 0.000006316 0.000002777 0.000023040 0.000005364 0.000004882 0.000011517 -0.000000344 0.000008082 0.000014963 0.000001522 0.000006577 0.000008973 -0.000016944 -0.000001694 -0.000005007 -0.000028754 -0.000023588 -0.000021998 -0.000004195 -0.000000326 -0.000013468 -0.000001568 -0.000011129 -0.000011992 0.000027965 0.000034673 0.000046361 0.000033959 -0.000008990 0.000026256 0.000023955 0.000009052 0.000019315 0.000023413 0.000000105 -0.000003868 -0.000007226 -0.000014323 0.000003598 -0.000007971 0.000029022 -0.000013440 313.6720999999998 AuxInfo=1/0/N:8,10,20,21,9,12,18,19,11,13,16,17,14,15,7,3,4,5,6,2;1/E:(3,4)(7,8)(11,12)(13,14)(16,17)(18,19);/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,19.1,20.3;/rA:37Cl0S3O1O1O1O1NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;s2;;;s8;s8;s7s9;s10;s2s12;s3s7;s4s7;s14;s15s16;s16;s17;s18;s19s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000242807 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H16ClNO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.6720999999998 0 1 AuxInfo=1/0/N:8,10,20,21,9,12,18,19,11,13,16,17,14,15,7,3,4,5,6,2;1/E:(3,4)(7,8)(11,12)(13,14)(16,17)(18,19);/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,19.1,20.3;/rA:37Cl0S3O1O1O1O1NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;s2;;;s8;s8;s7s9;s10;s2s12;s3s7;s4s7;s14;s15s16;s16;s17;s18;s19s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14516.inp" -scrdir="/scratch/" chk=000242807-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 000242807 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 35 32 16 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 34.9688527 31.9720718 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 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 3 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000389 0.000088 0.077719 0.027629 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.329555e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1728.6762782719 258 592 258 86 86 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 37 37 37 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 0 313.6720999999998 AuxInfo=1/0/N:8,10,20,21,9,12,18,19,11,13,16,17,14,15,7,3,4,5,6,2;1/E:(3,4)(7,8)(11,12)(13,14)(16,17)(18,19);/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,19.1,20.3;/rA:37Cl0S3O1O1O1O1NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;s2;;;s8;s8;s7s9;s10;s2s12;s3s7;s4s7;s14;s15s16;s16;s17;s18;s19s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.433330 0.000000 11.291853 9.858873 0.000000 11.362283 9.840392 4.708368 0.000000 3.332567 1.617282 9.816498 10.426991 0.000000 3.332775 1.617372 10.593844 9.914159 2.802880 0.000000 10.809587 9.259573 2.379211 2.378909 9.534104 9.674597 0.000000 7.177525 5.422481 4.820147 4.784974 5.737280 5.876086 3.866891 0.000000 8.307932 6.786832 3.678465 3.625148 7.158098 7.273377 2.506812 1.544224 0.000000 5.760530 4.274898 5.877660 5.823094 4.825487 4.899632 5.071374 1.546692 2.565205 0.000000 9.684095 7.974740 2.971224 2.970332 8.198985 8.356423 1.468920 2.554406 1.546693 3.937602 0.000000 4.728032 2.863006 7.129298 7.088220 3.391334 3.490236 6.399923 2.562290 3.944003 1.554907 5.116538 0.000000 3.285036 1.952693 8.231155 8.199928 2.926117 2.928534 7.586814 3.897288 5.080937 2.515889 6.414986 1.524396 0.000000 11.489741 10.047687 1.256337 3.566074 10.186686 10.635681 1.426632 4.773311 3.415565 5.878896 2.556613 7.229613 8.348628 0.000000 11.524483 10.038492 3.565911 1.256464 10.486935 10.301109 1.426218 4.755393 3.386682 5.851448 2.555970 7.209196 8.333081 2.365525 0.000000 12.641362 11.301317 2.495326 3.591801 11.546288 11.836338 2.329588 6.029102 4.564610 7.056039 3.755559 8.480529 9.533957 1.498686 2.366244 0.000000 12.660405 11.296549 3.591579 2.495658 11.706355 11.657845 2.329523 6.020740 4.551808 7.042472 3.755418 8.470237 9.525922 2.366144 1.498930 1.417212 0.000000 13.722018 12.482246 3.205255 4.882688 12.676268 13.100649 3.706950 7.301546 5.840502 8.259898 5.092538 9.698897 10.692727 2.630764 3.706347 1.402511 2.459646 0.000000 13.757613 12.473477 4.882284 3.205925 12.971265 12.771215 3.706897 7.287540 5.820155 8.236315 5.092392 9.680613 10.678140 3.706111 2.631186 2.459464 1.402490 2.880588 0.000000 14.748632 13.565259 4.593715 5.271121 13.862123 14.109711 4.686432 8.379835 6.874175 9.302610 6.142433 10.778365 11.737501 3.864092 4.276518 2.413277 2.798958 1.419639 2.469848 0.000000 14.764894 13.561249 5.270506 4.594399 13.995777 13.960216 4.686392 8.373802 6.865641 9.292271 6.142358 10.770235 11.730917 4.276129 3.864506 2.798750 2.413351 2.469751 1.419693 1.417925 0.000000 7.367609 5.496782 4.636024 5.447253 5.490297 6.085875 4.149293 1.109005 2.182182 2.180448 2.780932 2.783806 4.179824 4.847068 5.253827 6.241261 6.435571 7.447236 7.776176 8.635897 8.777428 0.000000 7.443888 5.513219 5.469909 4.619875 5.921435 5.660375 4.154583 1.109055 2.182218 2.181578 2.785612 2.784520 4.197692 5.268594 4.842325 6.445719 6.242342 7.789376 7.445155 8.786604 8.638446 1.779992 0.000000 8.299049 6.983937 3.224827 4.272545 7.265680 7.687438 2.745358 2.184585 1.107108 2.803443 2.175439 4.245868 5.203103 3.200635 3.766923 4.379146 4.641296 5.502339 5.922977 6.617155 6.793511 2.536789 3.099268 0.000000 8.372581 7.000675 4.338742 3.142216 7.600399 7.357249 2.748510 2.184845 1.106957 2.808836 2.175725 4.249457 5.222367 3.806995 3.161523 4.663631 4.365260 5.955987 5.477010 6.810902 6.610013 3.099317 2.533700 1.785503 0.000000 5.732397 4.565953 5.610141 6.252682 4.968910 5.482737 5.199230 2.181158 2.794926 1.108448 4.228254 2.193499 2.735074 5.762827 6.085925 6.944599 7.107918 8.031697 8.316986 9.122163 9.247098 2.530140 3.095660 2.576122 3.140338 0.000000 5.827629 4.584591 6.318101 5.547125 5.441526 5.005249 5.204536 2.182352 2.795416 1.108118 4.232923 2.193732 2.759827 6.122713 5.735021 7.129603 6.933866 8.350527 8.008461 9.265293 9.115389 3.095570 2.534270 3.131536 2.582790 1.781342 0.000000 9.841518 8.046439 2.634525 3.944468 8.049873 8.529346 2.085226 2.805005 2.189129 4.241614 1.104980 5.251579 6.607367 2.664431 3.380590 4.060579 4.368414 5.270397 5.749103 6.459582 6.657529 2.574263 3.140413 2.523288 3.094970 4.426736 4.780398 0.000000 9.905088 8.062552 3.927371 2.664465 8.357322 8.232210 2.087393 2.806368 2.188734 4.245938 1.105111 5.255855 6.623696 3.372003 2.680916 4.366008 4.069025 5.743831 5.282140 6.657100 6.466153 3.135711 2.580735 3.094560 2.521987 4.780221 4.437802 1.799984 0.000000 5.036151 3.026030 6.994607 7.534674 2.981533 3.848391 6.559436 2.781094 4.223137 2.186938 5.217925 1.106095 2.169796 7.265197 7.531535 8.618929 8.754960 9.796189 10.038415 10.965192 11.072474 2.542819 3.099024 4.429400 4.773341 2.546719 3.102969 5.117014 5.421442 0.000000 5.112831 3.033343 7.593639 6.976132 3.709639 3.112973 6.583138 2.804074 4.238608 2.187357 5.245535 1.106217 2.173410 7.572191 7.267501 8.784386 8.628956 10.073752 9.796935 11.097418 10.974719 3.134691 2.568769 4.783981 4.434756 3.103165 2.530090 5.453925 5.149465 1.788716 0.000000 3.140024 2.429819 8.153493 8.633875 3.042329 3.754465 7.793358 4.289669 5.322115 2.867687 6.706682 2.224787 1.101635 8.387753 8.625799 9.579674 9.705600 10.645883 10.875204 11.728198 11.831262 4.450826 4.822309 5.212047 5.538997 2.636832 3.222054 6.824065 7.079731 2.547928 3.125368 0.000000 3.248788 2.428733 8.691698 8.153248 3.763524 2.972524 7.824555 4.314277 5.344795 2.876026 6.739226 2.229026 1.101839 8.670217 8.403222 9.742155 9.601075 10.916822 10.659706 11.864736 11.749044 4.828236 4.503520 5.531237 5.255054 3.192784 2.672510 7.094884 6.880792 3.125424 2.556294 1.819679 0.000000 13.856388 12.647771 3.065155 5.767815 12.722985 13.376329 4.243522 7.587629 6.198526 8.517375 5.492183 9.916483 10.889337 2.935579 4.539966 2.176460 3.452789 1.094457 3.974994 2.200884 3.468675 7.598025 8.175420 5.716744 6.464150 8.180410 8.720087 5.476545 6.256589 9.912765 10.377522 10.751382 11.198958 0.000000 13.918475 12.632704 5.767632 3.066156 13.236091 12.803586 4.243664 7.564102 6.164937 8.477249 5.492194 9.885174 10.864262 4.539952 2.936233 3.452699 2.176512 3.974987 1.094449 3.468673 2.200812 8.157581 7.590292 6.414089 5.670089 8.667719 8.135992 6.267299 5.494500 10.330637 9.900353 11.148098 10.754364 5.069355 0.000000 15.634518 14.511797 5.359558 6.361011 14.774685 15.108606 5.724340 9.376740 7.874880 10.267128 7.165170 11.747770 12.674156 4.790014 5.370425 3.410511 3.893990 2.180171 3.453955 1.095174 2.175283 9.591837 9.826029 7.542648 7.837067 10.022487 10.247142 7.415625 7.714890 11.907237 12.109240 12.609792 12.814559 2.535862 4.365669 0.000000 15.661448 14.505226 6.360393 5.360373 14.994453 14.862644 5.724339 9.367305 7.861817 10.250679 7.165120 11.734687 12.663447 5.370060 4.790508 3.893797 3.410604 3.453830 2.180271 2.175213 1.095190 9.815002 9.592502 7.813251 7.528810 10.221658 10.008150 7.717153 7.424161 12.080435 11.911189 12.777821 12.625888 4.365660 2.535800 2.491162 0.000000 C14H16ClNO4S 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 0 313.6720999999998 AuxInfo=1/0/N:8,10,20,21,9,12,18,19,11,13,16,17,14,15,7,3,4,5,6,2;1/E:(3,4)(7,8)(11,12)(13,14)(16,17)(18,19);/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,19.1,20.3;/rA:37Cl0S3O1O1O1O1NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s2;s2;;;s8;s8;s7s9;s10;s2s12;s3s7;s4s7;s14;s15s16;s16;s17;s18;s19s20;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7688286 0.0552319 0.0546733 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= 13861 NPrTT= 69122 LenC2= 10098 LenP2D= 31324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.81D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 233 233 233 233 233 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1754.67679554997 -1753.94031880557 0.736476744395 -1752.84347383877 1.096844966797 -1753.53432313801 -0.690849299232 -1755.34257203929 -1.808248901281 -1755.33552075680 0.007051282490 -1755.45762526245 -0.122104505658 -1755.45778771727 -0.000162454819 -1755.46029329878 -0.002505581503 -1755.46406107444 -0.003767775661 -1755.46416015197 -0.000099077528 -1755.46417618211 -0.000016030144 -1755.46418287071 -0.000006688595 -1755.46418937018 -0.000006499472 -1755.46422329321 -0.000033923031 -1755.46420830671 0.000014986500 -1755.46422363334 -0.000015326635 -1755.46422400197 -0.000000368624 -1755.46422403332 -0.000000031355 -1755.46422424251 -0.000000209182 -1755.46422424484 -0.000000002331 -1755.46422424506 -0.000000000221 -1755.46422424512 -0.000000000064 -1755.46422424515 -0.000000000025 -1755.46422425 24 1.748810438392e+03 -7.589035240773e+03 2.356084299864e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072862. IVT= 221836 IEndB= 221836 NGot= 939524096 MDV= 381138095 LenX= 381138095 LenY= 381071090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862199. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 7.36D+02 1.63D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 6.73D+02 6.51D+00. 111 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 2.75D+00 4.89D-01. 111 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 2.61D-03 8.03D-03. 85 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 1.30D-06 1.31D-04. 15 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 1.12D-10 1.39D-06. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 1.65D-14 1.98D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 547 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.098 -0.247 197.284 15.260 1.770 158.841 492.439 3.519 576.529 -2.141 7.942 409.214 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2817.500S 2018-01-16T15:44:26.000+01:00 -100.69245 -88.31855 -18.81413 -18.81409 -18.78027 -18.78019 -14.06741 -10.03745 -10.03737 -9.99316 -9.95575 -9.95087 -9.95058 -9.94665 -9.94625 -9.94623 -9.94489 -9.94460 -9.93398 -9.92286 -9.91819 -9.16974 -7.91076 -6.99535 -6.98254 -6.98230 -5.93113 -5.92859 -5.92744 -1.00957 -0.99691 -0.97897 -0.92380 -0.89732 -0.81929 -0.78584 -0.75848 -0.73850 -0.72354 -0.71817 -0.69197 -0.65403 -0.62878 -0.61370 -0.58458 -0.57187 -0.56868 -0.55202 -0.52625 -0.48511 -0.48182 -0.47064 -0.46387 -0.44960 -0.44707 -0.44364 -0.44140 -0.42791 -0.42106 -0.41892 -0.40655 -0.40244 -0.39534 -0.39296 -0.38564 -0.36683 -0.36059 -0.36032 -0.35338 -0.34943 -0.34220 -0.33153 -0.32826 -0.32433 -0.30977 -0.29251 -0.28938 -0.27947 -0.27736 -0.26801 -0.26698 -0.26472 -0.26213 -0.25461 -0.24788 -0.23453 -0.18952 -0.13208 -0.09050 -0.08676 -0.04200 -0.03073 -0.01091 0.00452 0.05106 0.05511 0.06596 0.07595 0.08002 0.08947 0.09301 0.10064 0.10164 0.10734 0.11800 0.11945 0.12004 0.12098 0.13063 0.13928 0.14029 0.14783 0.16772 0.16929 0.17032 0.17939 0.18001 0.19038 0.19248 0.19944 0.20419 0.20936 0.21742 0.22762 0.23981 0.25156 0.25589 0.25699 0.25887 0.26505 0.27529 0.27725 0.28201 0.29230 0.29659 0.30539 0.31474 0.31576 0.31905 0.33102 0.33262 0.34228 0.34920 0.35072 0.36478 0.36864 0.37247 0.38322 0.39655 0.40163 0.40568 0.41964 0.42159 0.42507 0.42872 0.43558 0.44177 0.45204 0.46449 0.47725 0.48620 0.49524 0.49808 0.51613 0.51893 0.53378 0.54239 0.56126 0.58643 0.58809 0.59221 0.60245 0.60683 0.61463 0.62984 0.65642 0.66000 0.66277 0.68700 0.70636 0.71685 0.72358 0.72733 0.73678 0.74121 0.76490 0.77357 0.77682 0.79845 0.80368 0.81624 0.82595 0.83621 0.87161 0.87685 0.88772 0.89842 0.90974 0.93404 0.93784 0.96213 0.97034 0.97674 0.97840 0.98475 1.00839 1.03703 1.04941 1.06024 1.07657 1.10558 1.12043 1.13013 1.13907 1.14976 1.17148 1.17349 1.19252 1.21734 1.26190 1.28628 1.32467 1.33452 1.41015 1.42229 1.43042 1.52373 1.65981 1.71130 5.02406 5.02780 5.08803 5.87520 5.88288 5.91795 7.21029 8.54666 22.24340 22.44576 22.45843 22.51334 22.53642 22.54999 22.55027 22.56278 22.59867 22.63105 22.65192 22.65619 22.66078 22.75942 31.48145 41.35183 41.37867 41.52004 41.54143 191.42656 217.39947 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 Cl S O 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 -0.209805 0.920697 -0.199392 -0.199602 -0.471432 -0.468689 -0.220688 -0.369464 -0.378036 -0.386693 -0.372480 -0.314044 -0.630985 0.083435 0.083899 0.179678 0.181124 -0.352735 -0.352969 -0.210559 -0.210551 0.209537 0.209998 0.225305 0.228446 0.214759 0.217255 0.242610 0.242340 0.243180 0.240941 0.301487 0.301073 0.270680 0.270660 0.240542 0.240478 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 Cl S O O O O N C C C C C C C C C C C C C C -0.209805 0.920697 -0.199392 -0.199602 -0.471432 -0.468689 -0.220688 0.050071 0.075715 0.045322 0.112470 0.170078 -0.028425 0.083435 0.083899 0.179678 0.181124 -0.082055 -0.082309 0.029983 0.029927 0.00000 3.49429851e+00 -4.04973277e-02 8.51698957e-01 3.20097670e+02 -2.47237434e-01 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