Gaussian 09 GINC-KIMIK2074 CBGUSER 000282555 EM64L-G09RevD.01 30-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 296.2590999999998 0 1 AuxInfo=1/0/N:22,15,13,14,11,12,20,21,17,18,7,8,10,19,9,16,6,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:40SO1O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6s7;s6;s4s6;s9;s9;s11;s12;s13s14;s1;s16;s16;;s17s19;s18s19;s19;s7;s7;s8;s8;s10;s11;s12;s13;s14;s15;s5;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26104.inp" -scrdir="/scratch/" chk=000282555.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 000282555 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 19 20 21 22 22 22 2 3 5 16 5 10 33 7 8 9 10 8 23 24 25 26 11 12 27 13 28 14 29 15 30 15 31 32 17 18 20 34 21 35 20 21 22 36 37 38 39 40 1.4508 1.4393 1.7476 1.7136 1.3588 1.3017 1.0293 1.5273 1.5287 1.497 1.4967 1.5122 1.0898 1.0875 1.0877 1.0881 1.4031 1.402 1.0963 1.3969 1.0893 1.3979 1.0884 1.3991 1.0885 1.3984 1.0886 1.088 1.4012 1.4003 1.3933 1.0973 1.395 1.0966 1.4071 1.4055 1.4915 1.0883 1.0883 1.0991 1.099 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 5 1 1 4 7 7 8 8 9 6 6 8 8 23 6 6 7 7 25 6 6 11 4 4 6 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 1 1 17 16 16 20 16 16 21 20 20 21 17 17 19 18 18 19 19 19 19 38 38 39 1 1 1 1 1 1 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 3 5 16 5 16 16 10 4 33 33 9 10 9 10 10 23 24 23 24 24 25 26 25 26 26 11 12 12 6 27 27 13 28 28 14 29 29 15 30 30 15 31 31 14 32 32 17 18 18 20 34 34 21 35 35 21 22 22 19 36 36 19 37 37 38 39 40 39 40 40 119.5151 101.0131 110.3296 108.9179 110.7637 104.8959 121.0748 114.0962 122.4957 122.3599 119.2077 120.5661 120.0107 117.9473 111.1154 119.033 119.1519 119.5128 119.6918 110.9058 119.3609 119.263 119.5899 119.4488 110.7812 119.5493 120.5437 119.8989 118.6637 127.1034 114.2228 119.9319 119.6597 120.4077 119.9018 119.9983 120.0999 120.1654 119.8843 119.9502 120.1939 119.8365 119.9695 119.9069 120.0406 120.0525 119.8066 120.3918 119.8006 120.2704 119.9003 119.8286 120.2052 120.0632 119.7316 119.5627 120.2111 120.2214 120.0577 119.8871 120.0551 120.103 119.8043 120.0926 112.5485 112.6455 110.5872 106.9264 106.8887 106.8967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 16 16 2 2 3 3 5 5 10 10 5 5 9 9 10 10 9 9 10 10 7 7 8 8 10 10 7 7 8 8 9 9 23 23 24 24 6 6 12 12 6 6 11 11 9 9 28 28 9 9 29 29 11 11 30 30 12 12 31 31 1 1 18 18 1 1 17 17 16 16 34 34 16 16 35 35 21 21 22 22 20 20 22 22 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 5 5 5 5 5 5 16 16 16 16 16 16 5 5 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 22 22 22 4 33 4 33 4 33 17 18 17 18 17 18 1 33 6 27 23 24 23 24 25 26 25 26 11 12 11 12 11 12 4 27 4 27 4 27 25 26 25 26 13 28 13 28 14 29 14 29 15 30 15 30 15 31 15 31 14 32 14 32 13 32 13 32 20 34 20 34 21 35 21 35 19 36 19 36 19 37 19 37 17 36 17 36 18 37 18 37 38 39 40 38 39 40 173.1639 -18.3008 -60.1626 108.3727 58.4546 -133.0101 -5.0944 174.53 -139.7096 39.9148 102.9263 -77.4493 172.6945 4.1418 177.7713 -0.9975 141.0279 0.0492 -3.0198 -143.9986 -1.1385 -142.5702 139.8827 -1.549 -63.3552 117.679 -132.7296 48.3046 83.8307 -95.135 34.4929 -146.5838 103.541 -77.5358 -112.1847 66.7386 -142.3758 -0.2694 0.2589 142.3653 -179.3569 0.3278 -0.3844 179.3003 179.345 -0.6743 0.3829 -179.6364 0.1347 -179.9513 -179.5476 0.3664 -0.132 179.8921 179.8874 -0.0886 0.1167 -179.9601 -179.7972 0.126 -0.1181 179.9587 179.8578 -0.0654 179.4189 -0.2844 -0.2076 -179.911 -179.452 0.6565 0.1723 -179.7192 0.1703 -179.7544 179.8739 -0.0508 -0.1002 179.7948 179.7917 -0.3134 -0.0969 179.8277 -179.3103 0.6143 0.0619 -179.8328 179.2752 -0.6194 -149.4602 -28.4764 91.0691 31.3315 152.3153 -88.1391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 240 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= 14878 NPrTT= 75206 LenC2= 12827 LenP2D= 39717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.27D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00120 0.00398 0.00749 0.00806 0.01343 0.01557 0.01634 0.01868 0.01979 0.02021 0.02062 0.02075 0.02083 0.02086 0.02095 0.02103 0.02109 0.02112 0.02115 0.02120 0.02126 0.02131 0.02144 0.02194 0.02244 0.02301 0.02575 0.03093 0.03286 0.03605 0.03947 0.04387 0.07155 0.07318 0.08481 0.09857 0.10413 0.10799 0.11890 0.12421 0.12624 0.14236 0.15553 0.15850 0.15917 0.15988 0.15997 0.16000 0.16000 0.16001 0.16003 0.16004 0.16017 0.16026 0.16061 0.16167 0.16777 0.18654 0.18947 0.19632 0.21852 0.22002 0.22026 0.22105 0.22570 0.22968 0.23508 0.23799 0.24255 0.24549 0.25011 0.25485 0.25691 0.27091 0.27553 0.29864 0.32933 0.33073 0.33427 0.33617 0.33788 0.33913 0.33980 0.34070 0.34132 0.34869 0.34915 0.34976 0.34995 0.35006 0.35011 0.35047 0.35074 0.35082 0.35143 0.35579 0.41271 0.41655 0.41753 0.41855 0.42885 0.44980 0.45078 0.45331 0.45715 0.45797 0.45852 0.46294 0.47276 0.51943 0.58384 0.67296 0.86316 RFO step: Lambda=-5.93869687D-09. 1 2 0.00134088 0.00000070 0.00000040 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 3.07745 3.07538 3.69062 3.54009 2.60365 2.48193 1.98141 2.92977 2.93798 2.85662 2.82775 2.87848 2.06702 2.06782 2.06772 2.06714 2.67995 2.67958 2.09218 2.67033 2.07240 2.67075 2.07232 2.67329 2.07102 2.67289 2.07095 2.07080 2.65207 2.65169 2.66784 2.06843 2.66845 2.06785 2.68503 2.68401 2.86777 2.07104 2.07118 2.08594 2.08557 2.09243 2.13464 1.77654 1.91824 1.94352 1.89007 1.76385 2.11582 1.92980 1.81494 2.06127 2.08523 2.05059 2.08474 2.03795 1.99114 2.02042 2.04325 2.04988 2.06235 2.02753 2.04202 2.02317 2.06285 2.05371 2.02569 2.10330 2.10483 2.07396 2.10515 2.13972 2.03820 2.10602 2.08002 2.09713 2.10609 2.07981 2.09726 2.09610 2.09316 2.09392 2.09601 2.09299 2.09419 2.08818 2.09744 2.09756 2.06176 2.06186 2.15940 2.05165 2.10440 2.12705 2.05111 2.10174 2.13026 2.07308 2.10506 2.10477 2.11527 2.08155 2.08636 2.11586 2.08147 2.08585 1.94771 1.94812 1.93249 1.88785 1.87180 1.87243 -2.89410 -0.66474 -0.59205 1.63730 1.41200 -2.64183 -0.39556 2.72692 -2.76780 0.35467 1.47174 -1.68897 2.64378 0.55735 3.09599 -0.02910 2.49641 0.00401 -0.04018 -2.53257 -0.00258 -2.49381 2.51168 0.02045 -1.02199 2.17046 -2.21901 0.97344 1.53405 -1.55669 -0.52166 2.60436 0.64585 -2.51131 -3.09000 0.03602 -2.57508 0.00026 -0.00364 2.57170 -3.09813 0.05016 -0.00650 -3.14140 3.09810 -0.05105 0.00652 3.14055 0.00410 -3.13723 3.13893 -0.00240 -0.00414 3.13751 -3.13809 0.00356 -0.00160 -3.13983 3.13973 0.00150 0.00161 3.13985 -3.14004 -0.00181 3.12335 -0.00418 0.00202 -3.12551 -3.12473 0.00417 -0.00341 3.12549 0.00032 -3.14061 3.12766 -0.01328 0.00249 -3.13882 -3.12619 0.01569 -0.00111 3.13982 -3.11728 0.02365 -0.00034 3.14096 3.11583 -0.02605 -2.61333 -0.49854 1.58618 0.55415 2.66894 -1.52952 -0.00001 0.00005 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00003 0.00136 0.00132 0.00135 0.00131 0.00141 0.00137 0.00061 0.00066 0.00063 0.00069 0.00057 0.00062 -0.00004 0.00006 0.00003 0.00013 -0.00006 -0.00011 -0.00003 -0.00008 0.00007 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00003 0.00004 0.00001 -0.00003 0.00005 0.00002 0.00005 0.00003 0.00004 0.00002 -0.00005 -0.00003 -0.00001 0.00001 0.00004 0.00002 0.00000 -0.00001 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00063 -0.00063 -0.00065 -0.00064 -0.00064 -0.00066 3.07742 3.07549 3.69076 3.53997 2.60363 2.48194 1.98140 2.92974 2.93800 2.85662 2.82774 2.87854 2.06701 2.06781 2.06771 2.06714 2.67994 2.67958 2.09217 2.67032 2.07240 2.67074 2.07233 2.67329 2.07101 2.67289 2.07095 2.07080 2.65208 2.65170 2.66783 2.06843 2.66846 2.06785 2.68504 2.68400 2.86777 2.07104 2.07118 2.08594 2.08557 2.09243 2.13463 1.77652 1.91828 1.94356 1.89004 1.76381 2.11585 1.92982 1.81498 2.06131 2.08522 2.05060 2.08471 2.03792 1.99116 2.02040 2.04320 2.04987 2.06235 2.02757 2.04201 2.02311 2.06285 2.05370 2.02574 2.10333 2.10481 2.07395 2.10513 2.13973 2.03821 2.10602 2.08001 2.09713 2.10609 2.07984 2.09723 2.09610 2.09316 2.09393 2.09602 2.09298 2.09419 2.08817 2.09744 2.09757 2.06178 2.06186 2.15937 2.05167 2.10440 2.12703 2.05112 2.10173 2.13026 2.07307 2.10505 2.10478 2.11527 2.08156 2.08636 2.11586 2.08147 2.08586 1.94772 1.94812 1.93249 1.88785 1.87181 1.87242 -2.89413 -0.66468 -0.59208 1.63736 1.41193 -2.64181 -0.39566 2.72686 -2.76790 0.35461 1.47162 -1.68905 2.64396 0.55744 3.09604 -0.02911 2.49643 0.00406 -0.04021 -2.53258 -0.00256 -2.49379 2.51165 0.02042 -1.02063 2.17178 -2.21766 0.97475 1.53546 -1.55532 -0.52105 2.60502 0.64648 -2.51063 -3.08943 0.03664 -2.57512 0.00032 -0.00361 2.57183 -3.09820 0.05005 -0.00653 -3.14147 3.09817 -0.05103 0.00655 3.14054 0.00409 -3.13723 3.13897 -0.00235 -0.00413 3.13749 -3.13804 0.00358 -0.00155 -3.13980 3.13978 0.00152 0.00156 3.13982 -3.14005 -0.00180 3.12339 -0.00416 0.00202 -3.12552 -3.12477 0.00413 -0.00341 3.12549 0.00032 -3.14062 3.12767 -0.01326 0.00249 -3.13881 -3.12619 0.01570 -0.00111 3.13982 -3.11729 0.02364 -0.00034 3.14096 3.11584 -0.02604 -2.61396 -0.49918 1.58554 0.55351 2.66829 -1.53018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000004 0.005848 0.001341 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.675905e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 19 20 21 22 22 22 2 3 5 16 5 10 33 7 8 9 10 8 23 24 25 26 11 12 27 13 28 14 29 15 30 15 31 32 17 18 20 34 21 35 20 21 22 36 37 38 39 40 1.6285 1.6274 1.953 1.8733 1.3778 1.3134 1.0485 1.5504 1.5547 1.5117 1.4964 1.5232 1.0938 1.0942 1.0942 1.0939 1.4182 1.418 1.1071 1.4131 1.0967 1.4133 1.0966 1.4146 1.0959 1.4144 1.0959 1.0958 1.4034 1.4032 1.4118 1.0946 1.4121 1.0943 1.4209 1.4203 1.5176 1.0959 1.096 1.1038 1.1036 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 5 5 1 1 4 7 7 8 8 9 6 6 8 8 23 6 6 7 7 25 6 6 11 4 4 6 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 1 1 17 16 16 20 16 16 21 20 20 21 17 17 19 18 18 19 19 19 19 38 38 39 1 1 1 1 1 1 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 3 5 16 5 16 16 10 4 33 33 9 10 9 10 10 23 24 23 24 24 25 26 25 26 26 11 12 12 6 27 27 13 28 28 14 29 29 15 30 30 15 31 31 14 32 32 17 18 18 20 34 34 21 35 35 21 22 22 19 36 36 19 37 37 38 39 40 39 40 40 122.3057 101.788 109.9069 111.3554 108.2928 101.0612 121.2274 110.5695 103.9886 118.1019 119.4749 117.49 119.4469 116.7657 114.0837 115.7617 117.0695 117.4494 118.1639 116.1692 116.999 115.9191 118.1927 117.6687 116.0632 120.5102 120.598 118.8291 120.6162 122.5971 116.7803 120.6658 119.1763 120.1568 120.67 119.1646 120.164 120.0975 119.9294 119.973 120.0926 119.9194 119.988 119.6439 120.1742 120.1816 118.1302 118.1357 123.7244 117.5509 120.5732 121.8708 117.5199 120.4209 122.055 118.7785 120.611 120.5942 121.1963 119.2643 119.5394 121.2298 119.2597 119.5105 111.5957 111.6191 110.7234 108.1658 107.2465 107.2822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 16 16 2 2 3 3 5 5 10 10 5 5 9 9 10 10 9 9 10 10 7 7 8 8 10 10 7 7 8 8 9 9 23 23 24 24 6 6 12 12 6 6 11 11 9 9 28 28 9 9 29 29 11 11 30 30 12 12 31 31 1 1 18 18 1 1 17 17 16 16 34 34 16 16 35 35 21 21 22 22 20 20 22 22 20 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 5 5 5 5 5 5 16 16 16 16 16 16 5 5 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 22 22 4 33 4 33 4 33 17 18 17 18 17 18 1 33 6 27 23 24 23 24 25 26 25 26 11 12 11 12 11 12 4 27 4 27 4 27 25 26 25 26 13 28 13 28 14 29 14 29 15 30 15 30 15 31 15 31 14 32 14 32 13 32 13 32 20 34 20 34 21 35 21 35 19 36 19 36 19 37 19 37 17 36 17 36 18 37 18 37 38 39 40 38 39 -165.8195 -38.0867 -33.9222 93.8106 80.9015 -151.3658 -22.6638 156.2408 -158.5835 20.3211 84.3246 -96.7707 151.4775 31.9339 177.3872 -1.6676 143.0335 0.2299 -2.302 -145.1057 -0.1479 -142.8848 143.9084 1.1716 -58.5558 124.3579 -127.1399 55.7738 87.8946 -89.1917 -29.8891 149.2188 37.0044 -143.8877 -177.0442 2.0637 -147.5413 0.0148 -0.2085 147.3477 -177.5098 2.874 -0.3726 -179.9888 177.5082 -2.925 0.3736 179.9404 0.2352 -179.7499 179.8476 -0.1374 -0.237 179.7663 -179.7995 0.2038 -0.0916 -179.899 179.8934 0.086 0.0925 179.8999 -179.9108 -0.1034 178.9546 -0.2397 0.116 -179.0784 -179.0338 0.2388 -0.1952 179.0774 0.0182 -179.9439 179.2015 -0.7607 0.1427 -179.8409 -179.1173 0.8992 -0.0635 179.8985 -178.6068 1.3552 -0.0196 179.9639 178.5239 -1.4926 -149.7327 -28.5644 90.8816 31.7505 152.9189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2590999999998 AuxInfo=1/0/N:22,15,13,14,11,12,20,21,17,18,7,8,10,19,9,16,6,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:40SO1O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6s7;s6;s4s6;s9;s9;s11;s12;s13s14;s1;s16;s16;;s17s19;s18s19;s19;s7;s7;s8;s8;s10;s11;s12;s13;s14;s15;s5;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450755 0.000000 1.439349 2.496772 0.000000 2.615282 3.705166 3.062621 0.000000 1.747640 2.475404 2.599435 1.358820 0.000000 4.997422 6.106758 5.190344 2.409103 3.679373 0.000000 5.233856 6.542175 5.071352 2.992561 4.328941 1.527341 0.000000 5.879782 7.031711 5.735716 3.450010 4.662199 1.528746 1.512197 0.000000 5.921119 6.925958 6.359382 3.396671 4.547369 1.497039 2.608717 2.620596 0.000000 3.853244 4.790970 4.246345 1.301728 2.316648 1.496724 2.626398 2.592671 2.468945 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0.87732 0.05242 -0.11478 -0.11820 1.17436 0.81404 0.75257 0.53966 0.83008 0.91431 0.88742 0.21644 0.14538 0.10266 1.17435 0.81403 0.75192 0.54374 0.82742 0.90523 0.90052 0.19915 0.07210 0.20841 1.17415 0.81431 0.72430 0.72617 0.93416 0.88723 0.93221 0.23728 0.15198 0.23418 0.51267 0.24453 0.51536 0.24978 0.51583 0.24411 0.51492 0.24825 0.51483 0.25716 0.51763 0.23168 0.51948 0.23207 0.51986 0.25223 0.51978 0.25086 0.51962 0.24821 0.47931 0.18327 0.50754 0.20819 0.50846 0.21922 0.51750 0.23241 0.51771 0.23184 0.51131 0.25676 0.51140 0.25650 0.50713 0.24684 -2.6553 -5.0630 0.2506 5.7225 -136.8848 -133.4804 -133.0301 -24.6327 8.7768 -5.2252 -2.4197 0.9847 1.4350 -24.6327 8.7768 -5.2252 -78.8503 -97.8680 96.0421 -39.0406 -85.4688 15.5998 -17.6637 -14.3636 22.4680 6.0285 -7360.9864 -2981.9571 -1100.1312 -288.0173 -9.3962 -183.2014 143.7007 -195.6976 146.6708 -1709.7557 -1461.5310 -675.8429 154.1171 -4.4081 -68.2205 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 0 296.2590999999998 AuxInfo=1/0/N:22,15,13,14,11,12,20,21,17,18,7,8,10,19,9,16,6,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:40SO1O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6s7;s6;s4s6;s9;s9;s11;s12;s13s14;s1;s16;s16;;s17s19;s18s19;s19;s7;s7;s8;s8;s10;s11;s12;s13;s14;s15;s5;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628517 0.000000 1.627423 2.851911 0.000000 2.757405 3.983017 3.145724 0.000000 1.952992 2.786706 2.962682 1.377791 0.000000 5.119950 6.359626 5.047402 2.442526 3.722974 0.000000 5.412881 6.849004 5.285992 2.961957 4.304419 1.550370 0.000000 5.207381 6.642367 4.691189 2.984816 4.334426 1.554712 1.523225 0.000000 6.434648 7.520728 6.395160 3.746732 4.864730 1.511657 2.644822 2.648212 0.000000 3.968325 5.026199 4.216607 1.313381 2.345114 1.496379 2.604715 2.598398 2.523962 0.000000 7.291906 8.310824 7.476916 4.550143 5.559814 2.544222 3.249767 3.781406 1.418167 3.363776 0.000000 7.070170 8.067741 6.825949 4.591719 5.623938 2.545166 3.761443 3.232686 1.417971 3.376027 2.441549 0.000000 8.558660 9.478711 8.735899 5.853108 6.778839 3.844891 4.597925 4.988882 2.460113 4.604888 1.413075 2.822758 0.000000 8.370442 9.266157 8.184938 5.885752 6.831821 3.845724 4.973560 4.586462 2.460187 4.614065 2.822860 1.413298 2.445642 0.000000 9.042501 9.915168 9.051558 6.425046 7.340940 4.356694 5.317795 5.320176 2.845795 5.121914 2.450078 2.450026 1.414642 1.414431 0.000000 1.873332 2.870359 2.841072 3.480580 2.954220 5.718557 5.529498 5.719911 7.139531 4.782559 7.798588 8.031147 9.156416 9.355825 9.863086 0.000000 2.820999 3.150224 4.093530 4.411263 3.633559 6.680643 6.507531 6.888042 8.018378 5.639188 8.504657 8.991500 9.826112 10.251286 10.631102 1.403416 0.000000 2.820916 4.109654 3.099977 3.807298 3.772363 5.655228 5.130966 5.341435 7.148147 5.056605 7.839118 8.067648 9.241600 9.436764 9.964786 1.403216 2.474932 0.000000 4.670195 5.439387 5.402039 5.669213 5.412433 7.472701 6.777052 7.379368 8.878257 6.848194 9.268711 9.986347 10.650332 11.281644 11.585226 2.797005 2.467776 2.467992 0.000000 4.131873 4.540563 5.219845 5.423607 4.844311 7.490944 7.062684 7.627826 8.840399 6.615751 9.209170 9.920365 10.549950 11.177372 11.465706 2.407380 1.411761 2.836732 1.420858 0.000000 4.131870 5.244179 4.493113 4.950063 4.947434 6.603217 5.834184 6.283721 8.068128 6.131904 8.604612 9.100862 10.013180 10.443623 10.857195 2.407091 2.836132 1.412084 1.420318 2.445248 0.000000 6.187321 6.904618 6.865937 7.050512 6.864200 8.672602 7.814995 8.544649 10.041496 8.167328 10.319896 11.213060 11.684828 12.482185 12.700540 4.314345 3.856493 3.856489 1.517558 2.552990 2.552313 0.000000 4.811210 6.277644 4.853153 2.634443 3.849929 2.252597 1.093819 2.247824 3.527671 2.738365 4.008117 4.706913 5.404246 5.942090 6.235916 4.640514 5.560474 4.196007 5.703020 6.022134 4.806239 6.728264 0.000000 6.484580 7.913555 6.360545 4.008155 5.325011 2.268270 1.094242 2.256325 2.812954 3.512203 3.072139 3.932030 4.288604 4.942334 5.092567 6.486513 7.400156 6.005844 7.459241 7.834423 6.549209 8.359019 1.857291 0.000000 6.195669 7.611745 5.522784 4.035726 5.364818 2.271330 2.256610 1.094191 2.815384 3.502587 3.961281 3.038673 4.965396 4.264709 5.093652 6.758570 7.957616 6.307606 8.364967 8.679030 7.215123 9.483488 3.150524 2.556642 0.000000 4.420040 5.898518 3.700873 2.679291 3.907496 2.258415 2.250388 1.093882 3.531643 2.729652 4.720433 3.999364 5.952711 5.398053 6.238307 5.012461 6.279363 4.615218 6.837179 7.079193 5.674042 8.072874 2.535392 3.151743 1.856231 0.000000 4.435080 5.183736 4.849695 2.125425 2.635750 2.226614 3.543005 3.519325 2.641623 1.107134 3.305637 3.298643 4.330671 4.325511 4.762300 5.431467 6.132580 5.911713 7.589639 7.187148 7.001026 8.924620 3.750011 4.312813 4.277808 3.713398 0.000000 7.132917 8.174581 7.473503 4.423477 5.391798 2.742588 3.053506 3.993282 2.174915 3.424194 1.096669 3.433694 2.180935 3.919520 3.444612 7.396168 7.992026 7.414936 8.607714 8.572406 8.042278 9.570525 3.585696 2.808101 4.356970 4.886485 3.492701 0.000000 6.725014 7.730364 6.270456 4.499307 5.508965 2.744021 3.961414 3.017970 2.174575 3.445755 3.433605 1.096626 3.919374 2.181177 3.444552 7.825827 8.888423 7.838192 9.931490 9.881873 8.960023 11.213913 4.865301 4.310276 2.740332 3.564908 3.481362 4.336309 0.000000 9.302691 10.184189 9.597648 6.606127 7.468583 4.720550 5.302972 5.896289 3.450611 5.411814 2.177886 3.918688 1.095934 3.439697 2.179765 9.777174 10.338747 9.876024 11.089357 10.978829 10.548149 12.039215 6.016819 4.878139 5.909162 6.873899 5.108142 2.510805 5.015298 0.000000 8.992766 9.829962 8.691287 6.657144 7.553534 4.721518 5.874499 5.283484 3.450536 5.425373 3.918755 2.177950 3.439800 1.095900 2.179708 10.106791 11.047813 10.198453 12.148075 12.031464 11.265315 13.385980 6.858988 5.875426 4.839603 6.004784 5.100031 5.015411 2.510945 4.346850 0.000000 10.082147 10.896748 10.102703 7.490178 8.358698 5.452470 6.386413 6.388660 3.941614 6.181626 3.443692 3.443743 2.181832 2.181722 1.095823 10.929212 11.667263 11.053661 12.644211 12.503132 11.938436 13.744588 7.306338 6.097506 6.098405 7.308487 5.749889 4.351058 4.351155 2.512958 2.513100 0.000000 2.429724 2.733233 3.372275 2.087740 1.048515 4.097398 4.970386 4.841876 5.012107 2.620954 5.726626 5.581708 6.810202 6.688789 7.238788 3.779227 4.331527 4.714960 6.326556 5.626133 5.922427 7.788239 4.681054 5.969868 5.788523 4.452777 2.499779 5.695923 5.434875 7.520755 7.324142 8.200617 0.000000 2.930611 2.699142 4.416088 4.656910 3.610748 7.012923 7.053614 7.390761 8.254072 5.807270 8.711093 9.173309 9.966248 10.373550 10.736532 2.174932 1.094567 3.457303 3.468404 2.196125 3.930393 4.747296 6.178367 7.972815 8.469904 6.804803 6.112781 8.236263 9.084206 10.462411 11.143533 11.737805 4.077114 0.000000 2.927673 4.414912 2.634223 3.599625 3.850145 5.192301 4.649818 4.626867 6.703831 4.771497 7.534629 7.513929 8.929718 8.912448 9.547575 2.172876 3.455962 1.094257 3.469343 3.930618 2.198076 4.748498 3.846714 5.544975 5.514246 3.803416 5.716042 7.225934 7.187463 9.644785 9.616041 10.642995 4.763253 4.343783 0.000000 4.990409 5.134697 6.194265 6.284862 5.599404 8.352487 7.956606 8.600165 9.640377 7.424484 9.907991 10.752682 11.209173 11.963755 12.174943 3.403529 2.169525 3.932677 2.180685 1.095946 3.439286 2.756703 6.913678 8.688203 9.663346 8.097302 7.901591 9.217978 10.768934 11.565625 12.838768 13.185723 6.293757 2.525609 5.026527 0.000000 4.990654 6.213492 5.082149 5.546106 5.756916 6.892674 5.927019 6.380849 8.348997 6.644301 8.888121 9.375146 10.295360 10.719539 11.137950 3.403345 3.932154 2.169830 2.179949 3.439250 1.096023 2.755361 4.937823 6.527347 7.211833 5.805782 7.597802 8.323887 9.223962 10.828091 11.536241 12.218681 6.759270 5.026395 2.528752 4.346139 0.000000 6.682949 7.590769 7.209801 7.206010 7.226458 8.560863 7.538966 8.339879 9.905124 8.243322 10.143838 11.102556 11.502153 12.357502 12.542785 4.837186 4.613350 4.114643 2.180484 3.424199 2.723811 1.103832 6.473230 7.967783 9.212110 7.943687 9.074057 9.369690 11.133975 11.832936 13.277223 13.580788 8.209181 5.575045 4.843038 3.745049 2.523512 0.000000 6.682520 7.247154 7.555006 7.467603 7.187993 9.102750 8.296926 9.141131 10.402243 8.533169 10.556729 11.627731 11.880992 12.843770 12.962752 4.837098 4.106028 4.620853 2.180624 2.711903 3.433370 1.103635 7.203859 8.803927 10.111503 8.742544 9.201341 9.742203 11.709347 12.152427 13.783428 13.978494 8.066842 4.828338 5.586735 2.501532 3.759550 1.787755 0.000000 6.640096 7.258933 7.215823 7.810617 7.563061 9.517713 8.676517 9.290443 10.928392 8.986130 11.285284 12.047693 12.665146 13.350301 13.636990 4.806046 4.351937 4.334766 2.172145 3.088514 3.064557 1.107264 7.603432 9.256503 10.209314 8.729780 9.754342 10.575226 11.976185 13.059021 14.220073 14.693998 8.454176 5.201075 5.177109 3.204730 3.164109 1.780231 1.780480 0.000000 0.4957491 0.1049404 0.0958792 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= 253 253 253 253 254 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 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= 14878 NPrTT= 75206 LenC2= 12087 LenP2D= 37128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.56D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 248 248 248 248 248 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1314.35433848474 -1314.22393379122 0.130404693518 -1314.77375062186 -0.549816830638 -1314.81067746437 -0.036926842516 -1314.99056754584 -0.179890081470 -1315.01341765229 -0.022850106453 -1315.01676858534 -0.003350933046 -1315.01720760998 -0.000439024634 -1315.01722356517 -0.000015955194 -1315.01722760651 -0.000004041341 -1315.01731779327 -0.000090186760 -1315.01732309629 -0.000005303024 -1315.01732170135 0.000001394947 -1315.01732335102 -0.000001649676 -1315.01732337190 -0.000000020874 -1315.01732337270 -0.000000000807 -1315.01732337288 -0.000000000174 -1315.01732337293 -0.000000000055 -1315.01732337292 0.000000000019 -1315.01732337 19 1.311502947201e+03 -6.847679469935e+03 2.337643841254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 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. -1.04466100e+00 -1.99193293e+00 9.86014545e-02 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.076411593 -0.079174709 -0.023162437 0.106113235 0.022265096 -0.145762919 0.004779620 0.126169096 0.146977258 -0.003595544 0.000617099 0.001248633 -0.034824948 -0.004153290 -0.009011187 0.002589392 0.002615783 0.000174427 0.012231770 -0.003182338 0.007382715 -0.011666042 0.010299276 -0.001952958 -0.001186299 0.007485006 0.005876712 -0.005207368 -0.001953914 0.014896162 0.004997733 -0.001868977 0.001604301 -0.002275018 0.003124405 -0.002305823 0.005097808 -0.008622200 0.002171436 -0.009276640 0.000836232 -0.005827688 -0.005379822 -0.008368502 -0.003539071 0.004189419 -0.060388726 0.023062344 0.007228105 0.007894591 -0.018299131 -0.010237573 0.013537076 0.010795904 -0.000010556 -0.006586274 0.000379978 -0.000141005 -0.000974579 0.001765495 -0.000173655 0.000623764 0.000013282 0.001833311 -0.012767717 0.004906071 0.003422206 0.004385147 -0.003503823 -0.006401557 -0.004420335 0.000063775 -0.005133799 -0.005353007 0.001691686 0.006266544 0.003666375 -0.001101401 0.004446571 0.001930023 -0.008873056 0.003974969 0.000418187 0.002503658 -0.001733380 0.005150403 0.000100009 0.001814847 -0.004846811 0.000936018 -0.004518992 0.000038408 -0.002528052 -0.002691882 -0.004476112 -0.001608029 0.009932441 0.000286170 -0.001687495 -0.001199705 0.001579361 0.000945812 0.001313465 0.000256966 -0.001559173 0.002385241 -0.003070654 -0.002195263 -0.002122424 -0.001459394 0.003744895 -0.002798324 0.000306768 0.002410089 0.001423054 -0.001127729 -0.003239713 0.002946392 -0.000689964 0.002506558 0.146977258 0.027637586 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1315.09627267456 -1315.09630682991 -0.000034155349 -1315.09630624250 0.000000587408 -1315.09630694694 -0.000000704436 -1315.09630699481 -0.000000047870 -1315.09630700642 -0.000000011609 -1315.09630700655 -0.000000000131 -1315.09630700654 0.000000000011 -1315.09630700665 -0.000000000108 -1315.09630701 9 1.309488839039e+03 -6.643446425012e+03 2.237240582152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230886 IEndB= 230886 NGot= 402653184 MDV= 402508899 LenX= 402508899 LenY= 402438762 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 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 V V -88.292992 -18.768876 -18.767080 -14.062859 -14.044014 -9.960226 -9.951067 -9.941685 -9.935911 -9.935355 -9.933688 -9.927975 -9.927628 -9.921542 -9.912388 -9.912195 -9.911911 -9.910155 -9.909959 -9.908578 -9.906213 -9.905784 -7.884721 -5.904709 -5.902732 -5.901749 -0.975870 -0.929265 -0.881392 -0.810516 -0.808641 -0.775080 -0.745178 -0.730852 -0.701976 -0.685630 -0.679332 -0.663836 -0.615904 -0.597708 -0.575618 -0.556836 -0.556394 -0.538975 -0.535176 -0.512556 -0.489514 -0.473584 -0.471554 -0.453160 -0.442635 -0.435692 -0.426506 -0.414057 -0.407336 -0.406072 -0.400548 -0.397234 -0.394083 -0.390568 -0.377857 -0.363881 -0.357536 -0.356491 -0.339889 -0.336654 -0.330365 -0.323451 -0.322915 -0.310496 -0.308995 -0.278357 -0.276501 -0.266919 -0.252508 -0.251714 -0.243749 -0.243078 -0.240507 -0.232044 -0.231626 -0.225600 -0.201164 -0.104756 -0.077331 -0.061339 -0.056528 -0.045489 -0.038689 -0.023967 0.004928 0.017081 0.064784 0.074973 0.078130 0.079946 0.081435 0.086404 0.099439 0.099587 0.110460 0.110628 0.124432 0.126195 0.130418 0.137263 0.139275 0.140262 0.143407 0.148738 0.153964 0.162447 0.165650 0.167429 0.175162 0.187318 0.201579 0.203141 0.209160 0.214889 0.224816 0.229387 0.233090 0.249777 0.255250 0.262894 0.266150 0.269749 0.272484 0.279157 0.281291 0.288029 0.296005 0.302077 0.317495 0.319850 0.321275 0.327507 0.335538 0.337775 0.345467 0.349539 0.350368 0.359559 0.362316 0.368211 0.373312 0.374568 0.378606 0.383023 0.393224 0.393722 0.396178 0.401872 0.403697 0.407340 0.410287 0.412527 0.419771 0.421310 0.433161 0.437687 0.442746 0.456595 0.465791 0.472400 0.484195 0.489182 0.495586 0.499451 0.511942 0.526930 0.531207 0.545923 0.566059 0.584586 0.594333 0.604460 0.611093 0.611847 0.622178 0.623808 0.628735 0.639095 0.650601 0.656024 0.691797 0.698631 0.707119 0.708463 0.719451 0.742688 0.749200 0.779881 0.797685 0.800096 0.821848 0.841336 0.864026 0.875277 0.878213 0.897780 0.906326 0.922051 0.926804 0.936790 0.943512 0.957882 0.973358 0.984542 0.993897 1.001560 1.020231 1.029827 1.038005 1.070516 1.074084 1.081435 1.089657 1.106933 1.142202 1.151418 1.158206 1.167547 1.201207 1.218356 1.227575 1.248291 1.253375 1.256803 1.288905 1.336766 1.344362 1.421585 1.440311 1.475605 1.493856 1.569789 5.070757 5.081860 5.138793 7.397897 22.271201 22.310359 22.486620 22.510098 22.545298 22.551279 22.552826 22.568334 22.594437 22.625074 22.635566 22.638929 22.675846 22.678245 22.682422 22.759238 22.774928 31.382070 31.503682 41.430330 41.442520 191.638281 121.097946 29.118829 29.118930 22.047968 22.046539 15.953194 15.955125 15.956803 15.954552 15.954613 15.956539 15.954996 15.955022 15.954701 15.955990 15.955521 15.956407 15.954530 15.954647 15.955972 15.956888 15.956518 18.406276 17.468230 17.474723 17.476334 2.502994 2.157387 2.855614 1.517116 1.519661 1.526020 1.989508 1.683782 1.624209 1.603802 1.605688 1.918428 1.972381 1.839909 1.464888 1.504761 1.448599 1.580798 1.419274 1.506141 1.385466 1.258179 1.276839 1.549171 1.369722 1.344719 1.670409 1.332113 1.373709 1.514258 1.180944 1.239952 2.456056 0.935360 1.186913 1.405563 1.210055 1.310790 1.097231 1.519247 0.976136 1.305004 1.192284 1.393550 1.422059 1.524785 1.385380 1.850970 1.975259 1.348961 1.631743 2.032127 2.089319 1.131528 2.041896 1.257374 1.830598 2.895550 2.139003 1.415837 1.733742 1.452116 1.602966 2.516181 2.764324 2.928353 1.396846 1.699766 1.421011 1.161959 1.129936 1.500806 1.201134 1.247765 1.449169 1.199521 1.153086 1.131569 1.350546 1.358884 1.291678 1.320213 1.250413 1.197871 1.437109 1.233951 1.351595 1.151147 1.457625 0.844276 1.270897 1.007868 1.249250 1.284369 1.132670 1.583137 1.401028 1.140953 1.123715 1.196239 1.448763 1.350064 1.442059 1.273809 1.464254 1.257376 1.247355 1.633225 1.618276 1.771009 1.633976 1.787790 1.425120 1.317543 1.929379 1.751765 2.144709 1.903308 1.654233 1.797343 1.558494 1.654483 1.996449 1.799674 2.093627 2.179462 2.084602 2.133429 2.008141 1.925433 1.661488 1.695925 1.943468 1.836206 2.305586 2.391917 2.445742 1.868837 2.224484 1.991758 2.095224 2.094611 2.232981 2.200030 2.095941 2.264032 2.211863 1.935230 2.409241 2.209094 2.096094 3.402980 2.606860 2.454063 2.697064 2.250949 2.436863 2.256247 2.065710 2.144435 2.307050 2.406859 2.473080 2.468635 2.461151 2.429248 2.309803 2.460829 2.625517 2.185422 2.651059 2.678533 2.786630 2.690631 3.098179 2.854008 2.937932 2.958567 2.959516 3.028541 2.938158 2.992972 3.055619 3.032517 2.899632 2.930891 2.993090 2.941190 3.080172 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0.00011 -0.00064 0.00168 0.01094 -0.00009 0.00571 -0.00041 -0.00392 -0.00645 -0.00453 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 0.74108 1.22730 0.97865 1.00416 1.15196 0.58845 1.79721 1.79643 1.79653 0.20970 0.20924 0.20827 0.69507 0.69149 0.70415 0.47768 0.44800 0.31964 1.13287 0.85888 0.98083 1.01602 1.10673 1.22650 0.92484 0.44242 0.49971 0.35094 1.13288 0.85888 0.98234 1.01559 1.16940 1.01232 1.07223 0.47564 0.38162 0.41744 1.15977 0.83032 0.88872 0.74342 0.92320 0.88861 1.08993 -0.02496 0.27720 0.21006 1.15980 0.83048 0.86566 0.89988 0.92620 1.08084 0.89021 0.21502 0.44510 0.17406 1.17421 0.81407 0.72922 0.51134 0.88566 0.92232 0.82936 -0.01100 0.09663 -0.11202 1.17425 0.81431 0.73540 0.62989 0.95813 0.86551 0.84829 0.24560 0.11014 0.15613 1.17426 0.81430 0.73564 0.63164 0.96108 0.86134 0.84742 0.25126 0.10543 0.15624 1.17439 0.81390 0.75143 0.46437 0.87705 0.92127 0.78888 -0.08682 -0.24724 0.15454 1.17444 0.81411 0.77138 0.49642 0.85600 0.77803 0.93652 0.00695 0.23373 0.20061 1.17440 0.81400 0.75174 0.56041 0.89983 0.92694 0.78344 0.12493 0.16223 0.22196 1.17440 0.81400 0.75175 0.56211 0.89365 0.93362 0.78286 0.08399 0.20532 0.22080 1.17442 0.81414 0.75561 0.52207 0.89064 0.93483 0.77765 0.03173 0.11576 0.20863 1.17442 0.81414 0.75564 0.52218 0.89686 0.92859 0.77762 0.08216 0.06416 0.20948 1.17443 0.81417 0.75561 0.53401 0.90911 0.90980 0.78193 0.15587 -0.02436 0.22920 1.17444 0.81391 0.75154 0.57940 0.85276 0.82908 0.89467 0.12734 0.07086 -0.05814 1.17439 0.81405 0.75669 0.53861 0.81522 0.83434 0.96250 0.10086 0.04350 0.19650 1.17440 0.81404 0.75698 0.53966 0.84101 0.86903 0.90089 0.20268 0.15582 -0.01893 1.17446 0.81405 0.76322 0.38646 0.81377 0.83452 0.91020 0.04244 -0.00556 -0.18493 1.17440 0.81406 0.75355 0.55033 0.84016 0.85853 0.91048 0.22218 0.20500 0.03575 1.17440 0.81406 0.75319 0.55139 0.82926 0.84538 0.93526 0.13821 0.11343 0.20715 1.17419 0.81433 0.72354 0.73305 0.91701 0.90094 0.91683 0.21261 0.19162 0.21485 0.50954 0.22663 0.51270 0.24679 0.51260 0.24592 0.50913 0.21830 0.50955 0.25480 0.51524 0.23868 0.51512 0.23635 0.51595 0.25679 0.51588 0.25609 0.51571 0.25412 0.48604 0.21906 0.50730 0.21074 0.50656 0.20874 0.51434 0.24205 0.51430 0.24198 0.50919 0.26052 0.50946 0.26061 0.50542 0.25049 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 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.954996 -0.539758 -0.518351 0.013734 -0.487253 0.160219 -0.537656 -0.538606 0.388235 -0.268187 -0.419871 -0.422478 -0.225479 -0.225266 -0.239772 -0.035856 -0.236660 -0.235553 0.451383 -0.364442 -0.361723 -0.798963 0.263827 0.240510 0.241477 0.272572 0.235643 0.246076 0.248538 0.227262 0.228030 0.230171 0.294899 0.281962 0.284698 0.243609 0.243721 0.230294 0.229929 0.244092 0.00000 -5.84787155e-01 -1.89896194e+00 7.69941852e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4864 -4.8267 1.9570 5.4163 -116.5905 -140.7854 -132.4409 -20.3202 17.4812 0.6150 13.3485 -10.8465 -2.5020 -20.3202 17.4812 0.6150 10.3180 -55.1745 150.1566 -22.5833 -86.2993 48.8677 9.3017 -18.7539 50.4711 3.4968 -10951.7466 -1639.2424 -1739.6019 -183.5716 -388.3220 106.7834 335.9105 -820.8947 316.6251 -2058.0720 -2236.4082 -557.3677 135.2503 -213.6676 -21.0120 0 -1315.096307 8.121E-9 8.786E-6 9.9242724,-8.064102,-1.8601705,-15.1075928,12.9968277,0.4572344 C01 [X(C17H18N2O2S1)] -0.5847872 -1.8989619 0.7699419 @ 0.000029197 -0.000048533 -0.000024113 -0.000007040 0.000005774 0.000014424 -0.000015014 0.000034452 0.000034004 0.000004383 -0.000004246 -0.000000165 0.000000954 0.000014775 0.000005219 -0.000006291 0.000001354 -0.000009028 0.000008157 -0.000018715 0.000015126 -0.000002648 0.000005587 0.000003007 0.000001108 0.000007122 0.000002679 -0.000001689 0.000001904 0.000005198 -0.000002599 -0.000001519 -0.000003161 0.000003262 -0.000003242 0.000002925 0.000005301 -0.000000128 -0.000003746 -0.000001556 -0.000001374 -0.000000769 -0.000002238 0.000004121 -0.000000787 -0.000012917 0.000020060 -0.000011841 -0.000000132 -0.000002108 0.000004979 0.000002981 -0.000001463 0.000000720 -0.000001458 -0.000000241 0.000001512 0.000003441 0.000004267 -0.000004292 -0.000002773 -0.000006956 0.000000623 -0.000001090 -0.000001052 -0.000002672 0.000000006 0.000000916 -0.000005211 -0.000004536 -0.000001846 -0.000008956 -0.000000524 -0.000004896 0.000002856 -0.000000204 -0.000003125 -0.000001689 0.000000480 0.000004187 -0.000000006 0.000000963 0.000000415 -0.000003757 -0.000001916 0.000001118 0.000001873 0.000001393 0.000001459 -0.000005164 0.000000527 0.000001801 0.000002559 0.000000648 0.000002103 -0.000001489 -0.000001028 0.000000350 0.000001203 0.000001335 0.000003208 0.000000500 -0.000000545 -0.000002412 0.000002765 0.000000732 0.000002284 -0.000002356 -0.000000493 -0.000004560 -0.000000703 0.000001656 -0.000002217 -0.000002794 -0.000001935 -0.000003781 -0.000004172 0.000002103 -0.000004844 -0.000005303 296.2590999999998 AuxInfo=1/0/N:22,15,13,14,11,12,20,21,17,18,7,8,10,19,9,16,6,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:40SO1O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6s7;s6;s4s6;s9;s9;s11;s12;s13s14;s1;s16;s16;;s17s19;s18s19;s19;s7;s7;s8;s8;s10;s11;s12;s13;s14;s15;s5;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000282555 EM64L-G09RevD.01 31-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H18N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2590999999998 0 1 AuxInfo=1/0/N:22,15,13,14,11,12,20,21,17,18,7,8,10,19,9,16,6,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:40SO1O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6s7;s6;s4s6;s9;s9;s11;s12;s13s14;s1;s16;s16;;s17s19;s18s19;s19;s7;s7;s8;s8;s10;s11;s12;s13;s14;s15;s5;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27354.inp" -scrdir="/scratch/" chk=000282555-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 000282555 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000102 0.000036 0.096602 0.027337 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.276400e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1781.6206939223 264 612 264 83 83 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 0 296.2590999999998 AuxInfo=1/0/N:22,15,13,14,11,12,20,21,17,18,7,8,10,19,9,16,6,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:40SO1O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6s7;s6;s4s6;s9;s9;s11;s12;s13s14;s1;s16;s16;;s17s19;s18s19;s19;s7;s7;s8;s8;s10;s11;s12;s13;s14;s15;s5;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628518 0.000000 1.627423 2.851912 0.000000 2.757405 3.983017 3.145723 0.000000 1.952993 2.786707 2.962682 1.377791 0.000000 5.119950 6.359627 5.047402 2.442527 3.722974 0.000000 5.412881 6.849005 5.285992 2.961957 4.304419 1.550370 0.000000 5.207381 6.642368 4.691190 2.984817 4.334427 1.554712 1.523225 0.000000 6.434647 7.520728 6.395159 3.746732 4.864730 1.511657 2.644822 2.648212 0.000000 3.968325 5.026199 4.216607 1.313382 2.345115 1.496379 2.604715 2.598397 2.523961 0.000000 7.291906 8.310824 7.476916 4.550143 5.559814 2.544222 3.249767 3.781406 1.418167 3.363776 0.000000 7.070169 8.067741 6.825949 4.591719 5.623938 2.545165 3.761442 3.232685 1.417971 3.376027 2.441549 0.000000 8.558660 9.478711 8.735899 5.853108 6.778839 3.844891 4.597925 4.988882 2.460113 4.604888 1.413075 2.822758 0.000000 8.370441 9.266156 8.184938 5.885752 6.831820 3.845724 4.973560 4.586461 2.460187 4.614065 2.822859 1.413298 2.445641 0.000000 9.042501 9.915169 9.051559 6.425046 7.340940 4.356693 5.317795 5.320176 2.845796 5.121913 2.450077 2.450027 1.414641 1.414431 0.000000 1.873333 2.870360 2.841072 3.480579 2.954221 5.718557 5.529498 5.719912 7.139530 4.782559 7.798588 8.031146 9.156416 9.355825 9.863086 0.000000 2.820999 3.150224 4.093530 4.411263 3.633559 6.680643 6.507531 6.888042 8.018377 5.639188 8.504657 8.991500 9.826112 10.251285 10.631102 1.403416 0.000000 2.820915 4.109654 3.099977 3.807298 3.772364 5.655228 5.130966 5.341435 7.148147 5.056604 7.839118 8.067647 9.241600 9.436764 9.964786 1.403216 2.474932 0.000000 4.670195 5.439387 5.402039 5.669212 5.412433 7.472701 6.777052 7.379368 8.878257 6.848194 9.268711 9.986346 10.650332 11.281644 11.585226 2.797005 2.467776 2.467992 0.000000 4.131873 4.540564 5.219845 5.423606 4.844311 7.490945 7.062684 7.627826 8.840399 6.615751 9.209171 9.920365 10.549950 11.177371 11.465706 2.407380 1.411761 2.836732 1.420858 0.000000 4.131870 5.244179 4.493113 4.950062 4.947434 6.603218 5.834184 6.283721 8.068128 6.131904 8.604612 9.100861 10.013180 10.443623 10.857195 2.407091 2.836131 1.412084 1.420318 2.445247 0.000000 6.187321 6.904618 6.865938 7.050512 6.864200 8.672602 7.814995 8.544650 10.041496 8.167328 10.319896 11.213059 11.684828 12.482185 12.700540 4.314345 3.856493 3.856490 1.517558 2.552990 2.552313 0.000000 4.811210 6.277645 4.853153 2.634443 3.849929 2.252597 1.093819 2.247824 3.527670 2.738364 4.008117 4.706911 5.404246 5.942089 6.235915 4.640514 5.560474 4.196008 5.703021 6.022134 4.806240 6.728265 0.000000 6.484579 7.913555 6.360545 4.008154 5.325010 2.268270 1.094242 2.256325 2.812954 3.512203 3.072139 3.932030 4.288604 4.942334 5.092567 6.486513 7.400155 6.005844 7.459241 7.834423 6.549209 8.359018 1.857290 0.000000 6.195670 7.611746 5.522784 4.035727 5.364819 2.271330 2.256610 1.094191 2.815384 3.502587 3.961281 3.038673 4.965395 4.264709 5.093652 6.758570 7.957616 6.307607 8.364967 8.679031 7.215123 9.483488 3.150524 2.556642 0.000000 4.420040 5.898518 3.700873 2.679290 3.907496 2.258415 2.250387 1.093882 3.531642 2.729651 4.720432 3.999363 5.952710 5.398053 6.238307 5.012461 6.279363 4.615218 6.837179 7.079193 5.674043 8.072874 2.535391 3.151743 1.856231 0.000000 4.435080 5.183736 4.849695 2.125426 2.635750 2.226615 3.543006 3.519326 2.641623 1.107134 3.305638 3.298643 4.330671 4.325510 4.762300 5.431467 6.132580 5.911713 7.589639 7.187148 7.001026 8.924621 3.750011 4.312813 4.277809 3.713398 0.000000 7.132917 8.174582 7.473503 4.423478 5.391798 2.742588 3.053506 3.993283 2.174916 3.424194 1.096669 3.433694 2.180935 3.919520 3.444612 7.396169 7.992026 7.414936 8.607714 8.572407 8.042279 9.570526 3.585696 2.808101 4.356971 4.886485 3.492702 0.000000 6.725014 7.730365 6.270456 4.499308 5.508965 2.744021 3.961414 3.017970 2.174576 3.445755 3.433605 1.096626 3.919373 2.181177 3.444553 7.825828 8.888423 7.838193 9.931491 9.881873 8.960024 11.213914 4.865301 4.310277 2.740333 3.564908 3.481362 4.336310 0.000000 9.302692 10.184189 9.597649 6.606128 7.468583 4.720550 5.302972 5.896289 3.450612 5.411814 2.177886 3.918688 1.095935 3.439698 2.179765 9.777174 10.338747 9.876024 11.089357 10.978829 10.548149 12.039215 6.016818 4.878139 5.909162 6.873899 5.108142 2.510805 5.015299 0.000000 8.992766 9.829962 8.691288 6.657145 7.553534 4.721518 5.874499 5.283484 3.450537 5.425373 3.918755 2.177951 3.439800 1.095901 2.179708 10.106791 11.047813 10.198454 12.148075 12.031464 11.265315 13.385980 6.858987 5.875426 4.839603 6.004784 5.100032 5.015411 2.510945 4.346851 0.000000 10.082147 10.896749 10.102704 7.490179 8.358697 5.452469 6.386413 6.388660 3.941614 6.181626 3.443692 3.443743 2.181832 2.181722 1.095823 10.929212 11.667263 11.053662 12.644211 12.503133 11.938436 13.744588 7.306337 6.097507 6.098406 7.308487 5.749890 4.351058 4.351156 2.512958 2.513101 0.000000 2.429724 2.733234 3.372276 2.087740 1.048516 4.097399 4.970386 4.841876 5.012107 2.620955 5.726625 5.581708 6.810202 6.688788 7.238788 3.779227 4.331527 4.714960 6.326556 5.626133 5.922427 7.788240 4.681054 5.969868 5.788523 4.452777 2.499779 5.695923 5.434875 7.520755 7.324142 8.200617 0.000000 2.930612 2.699143 4.416088 4.656910 3.610748 7.012924 7.053615 7.390762 8.254072 5.807271 8.711094 9.173309 9.966249 10.373550 10.736532 2.174932 1.094568 3.457303 3.468405 2.196126 3.930393 4.747296 6.178367 7.972816 8.469905 6.804803 6.112781 8.236263 9.084206 10.462412 11.143533 11.737805 4.077114 0.000000 2.927674 4.414913 2.634224 3.599624 3.850145 5.192301 4.649818 4.626867 6.703830 4.771497 7.534629 7.513928 8.929718 8.912448 9.547575 2.172876 3.455962 1.094257 3.469343 3.930619 2.198077 4.748498 3.846714 5.544975 5.514247 3.803416 5.716042 7.225934 7.187463 9.644786 9.616041 10.642996 4.763254 4.343784 0.000000 4.990409 5.134697 6.194264 6.284861 5.599403 8.352487 7.956606 8.600164 9.640377 7.424484 9.907991 10.752681 11.209173 11.963754 12.174943 3.403528 2.169525 3.932676 2.180684 1.095945 3.439285 2.756703 6.913678 8.688202 9.663346 8.097302 7.901591 9.217978 10.768934 11.565625 12.838768 13.185723 6.293757 2.525609 5.026527 0.000000 4.990655 6.213492 5.082149 5.546105 5.756916 6.892675 5.927019 6.380849 8.348996 6.644301 8.888121 9.375145 10.295360 10.719539 11.137949 3.403345 3.932154 2.169830 2.179950 3.439251 1.096024 2.755361 4.937824 6.527346 7.211833 5.805782 7.597802 8.323887 9.223962 10.828091 11.536241 12.218681 6.759270 5.026396 2.528752 4.346139 0.000000 6.682949 7.590769 7.209800 7.206009 7.226458 8.560863 7.538966 8.339879 9.905123 8.243321 10.143839 11.102555 11.502153 12.357502 12.542785 4.837185 4.613349 4.114643 2.180483 3.424199 2.723810 1.103832 6.473230 7.967783 9.212110 7.943687 9.074058 9.369691 11.133975 11.832936 13.277223 13.580788 8.209181 5.575045 4.843037 3.745049 2.523512 0.000000 6.682520 7.247154 7.555006 7.467602 7.187993 9.102750 8.296926 9.141131 10.402243 8.533169 10.556729 11.627730 11.880993 12.843769 12.962752 4.837097 4.106029 4.620853 2.180623 2.711903 3.433369 1.103634 7.203859 8.803926 10.111503 8.742544 9.201341 9.742203 11.709347 12.152427 13.783428 13.978494 8.066843 4.828338 5.586735 2.501532 3.759549 1.787754 0.000000 6.640096 7.258932 7.215823 7.810616 7.563060 9.517713 8.676517 9.290443 10.928392 8.986130 11.285284 12.047692 12.665146 13.350300 13.636989 4.806046 4.351937 4.334766 2.172144 3.088514 3.064556 1.107264 7.603432 9.256503 10.209314 8.729780 9.754342 10.575226 11.976185 13.059021 14.220073 14.693998 8.454176 5.201075 5.177109 3.204730 3.164109 1.780231 1.780480 0.000000 C17H18N2O2S 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 0 296.2590999999998 AuxInfo=1/0/N:22,15,13,14,11,12,20,21,17,18,7,8,10,19,9,16,6,4,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:40SO1O1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;s6;s6s7;s6;s4s6;s9;s9;s11;s12;s13s14;s1;s16;s16;;s17s19;s18s19;s19;s7;s7;s8;s8;s10;s11;s12;s13;s14;s15;s5;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4957491 0.1049404 0.0958792 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= 14878 NPrTT= 75206 LenC2= 12087 LenP2D= 37128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.56D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 248 248 248 248 248 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1314.40929911425 -1313.88518327853 0.524115835716 -1314.36292447286 -0.477741194328 -1313.75987178653 0.603052686335 -1314.83336114536 -1.073489358830 -1314.96878860015 -0.135427454796 -1315.09010838835 -0.121319788196 -1315.08993560423 0.000172784120 -1315.09597570851 -0.006040104279 -1315.09640274176 -0.000427033248 -1315.09645102735 -0.000048285593 -1315.09645951318 -0.000008485835 -1315.09632728357 0.000132229612 -1315.09632874779 -0.000001464215 -1315.09632038855 0.000008359233 -1315.09633103193 -0.000010643378 -1315.09633149303 -0.000000461096 -1315.09633150058 -0.000000007549 -1315.09633150152 -0.000000000949 -1315.09633150215 -0.000000000625 -1315.09633150214 0.000000000006 -1315.09633150222 -0.000000000073 -1315.09633150 22 1.309488656387e+03 -6.643446353779e+03 2.237240671967e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231322 IEndB= 231322 NGot= 402653184 MDV= 402508463 LenX= 402508463 LenY= 402438326 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= 402652516 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= 690000000 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= 1.50D-14 1.00D-09 XBig12= 6.61D+02 1.36D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 2.83D+02 3.84D+00. 120 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 8.72D-01 1.37D-01. 120 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 4.06D-04 1.98D-03. 97 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 8.00D-08 2.80D-05. 11 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 7.53D-12 2.20D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 2.38D-15 5.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 591 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.581 -15.929 212.947 -6.072 -0.144 185.401 527.960 -4.077 429.000 -30.046 0.681 437.354 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4605.600S 2018-03-31T00:37:51.000+02:00 -88.29300 -18.76888 -18.76709 -14.06286 -14.04404 -9.96023 -9.95108 -9.94168 -9.93590 -9.93535 -9.93368 -9.92796 -9.92761 -9.92154 -9.91239 -9.91220 -9.91191 -9.91016 -9.90996 -9.90857 -9.90621 -9.90578 -7.88472 -5.90471 -5.90274 -5.90175 -0.97587 -0.92927 -0.88139 -0.81051 -0.80863 -0.77509 -0.74518 -0.73085 -0.70197 -0.68563 -0.67933 -0.66383 -0.61590 -0.59771 -0.57561 -0.55683 -0.55639 -0.53897 -0.53518 -0.51256 -0.48951 -0.47359 -0.47156 -0.45316 -0.44263 -0.43569 -0.42650 -0.41406 -0.40733 -0.40607 -0.40055 -0.39723 -0.39409 -0.39056 -0.37785 -0.36389 -0.35753 -0.35649 -0.33988 -0.33665 -0.33036 -0.32345 -0.32291 -0.31050 -0.30899 -0.27836 -0.27650 -0.26692 -0.25251 -0.25171 -0.24376 -0.24308 -0.24051 -0.23204 -0.23163 -0.22560 -0.20117 -0.10476 -0.07733 -0.06135 -0.05654 -0.04549 -0.03869 -0.02397 0.00494 0.01705 0.06478 0.07497 0.07814 0.07995 0.08144 0.08640 0.09943 0.09959 0.11046 0.11062 0.12444 0.12619 0.13042 0.13727 0.13928 0.14026 0.14341 0.14874 0.15396 0.16245 0.16566 0.16743 0.17513 0.18735 0.20156 0.20313 0.20914 0.21489 0.22482 0.22939 0.23311 0.24977 0.25521 0.26287 0.26614 0.26977 0.27251 0.27918 0.28129 0.28805 0.29600 0.30206 0.31750 0.31986 0.32127 0.32748 0.33553 0.33777 0.34547 0.34955 0.35038 0.35953 0.36232 0.36821 0.37332 0.37457 0.37860 0.38308 0.39320 0.39370 0.39614 0.40184 0.40368 0.40733 0.41035 0.41252 0.41979 0.42130 0.43316 0.43768 0.44274 0.45658 0.46575 0.47238 0.48419 0.48918 0.49558 0.49945 0.51196 0.52691 0.53119 0.54593 0.56606 0.58459 0.59431 0.60445 0.61109 0.61184 0.62216 0.62381 0.62873 0.63909 0.65060 0.65600 0.69180 0.69863 0.70710 0.70846 0.71944 0.74267 0.74915 0.77988 0.79769 0.80010 0.82181 0.84135 0.86403 0.87526 0.87821 0.89776 0.90633 0.92205 0.92681 0.93678 0.94352 0.95791 0.97336 0.98456 0.99388 1.00156 1.02022 1.02984 1.03799 1.07052 1.07407 1.08144 1.08970 1.10696 1.14220 1.15142 1.15821 1.16755 1.20126 1.21836 1.22758 1.24829 1.25337 1.25679 1.28891 1.33676 1.34435 1.42156 1.44028 1.47559 1.49386 1.56974 5.07074 5.08187 5.13878 7.39789 22.27121 22.31036 22.48662 22.51010 22.54530 22.55128 22.55284 22.56833 22.59445 22.62508 22.63557 22.63893 22.67584 22.67825 22.68243 22.75925 22.77493 31.38206 31.50367 41.43032 41.44251 191.63828 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 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.954901 -0.539737 -0.518317 0.013756 -0.487201 0.160121 -0.537632 -0.538655 0.388438 -0.268265 -0.419919 -0.422551 -0.225473 -0.225300 -0.239765 -0.035737 -0.236806 -0.235714 0.451416 -0.364381 -0.361745 -0.798997 0.263836 0.240493 0.241476 0.272590 0.235688 0.246075 0.248555 0.227270 0.228045 0.230164 0.294909 0.282007 0.284786 0.243621 0.243733 0.230291 0.229930 0.244092 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 O O N N C C C C C C C C C C C C C C C C C 0.954901 -0.539737 -0.518317 0.013756 -0.192292 0.160121 -0.033303 -0.024588 0.388438 -0.032577 -0.173844 -0.173996 0.001797 0.002745 -0.009601 -0.035737 0.045201 0.049072 0.451416 -0.120759 -0.118012 -0.094684 0.00000 -3.53167142e-01 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