Gaussian 09 GINC-KIMIK2123 CBGUSER 000029234 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 331.6674999999998 0 1 AuxInfo=1/0/N:12,13,11,15,20,18,14,10,17,21,16,19,22,1,9,8,4,7,5,6,3,2/E:(19,20)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:39ClSOOO1O1O1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s2;;;s2;s3;s10;s11;s12;s8s10;s3s13;s8;s16;s16;s2;s17s19;s1s18s19;s4s7s17;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s8;s18;s20;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10082.inp" -scrdir="/scratch/" chk=000029234.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029234 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 35 32 16 16 16 16 16 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 2 3 3 4 4 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 5 6 9 19 10 15 22 39 22 14 16 34 37 38 11 14 23 12 24 25 13 26 27 15 28 29 30 31 32 33 17 18 20 22 21 35 20 21 36 1.7271 1.4543 1.4543 1.7075 1.7523 1.4317 1.4276 1.3601 0.9809 1.2335 1.4565 1.3787 1.0131 1.0274 1.0273 1.5306 1.5224 1.0984 1.5257 1.0957 1.0975 1.5246 1.0968 1.0955 1.5228 1.0969 1.095 1.0973 1.0965 1.0945 1.0963 1.4126 1.4117 1.3947 1.4576 1.3949 1.0877 1.3948 1.395 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 5 5 5 6 6 9 10 22 14 14 16 2 2 37 3 3 3 11 11 14 10 10 10 12 12 24 11 11 11 13 13 26 12 12 12 15 15 28 8 8 8 10 10 30 3 3 3 13 13 32 8 8 17 16 16 20 16 16 21 2 2 20 17 17 19 1 1 18 4 4 7 2 2 2 2 2 2 3 4 8 8 8 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 9 19 9 19 19 15 39 16 34 34 37 38 38 11 14 23 14 23 23 12 24 25 24 25 25 13 26 27 26 27 27 15 28 29 28 29 29 10 30 31 30 31 31 13 32 33 32 33 33 17 18 18 20 22 22 21 35 35 20 21 21 19 36 36 18 19 19 7 17 17 120.0495 108.9803 108.1472 108.8778 108.2879 100.7776 112.3212 111.8566 123.2724 117.9117 118.8159 117.6849 117.6809 113.8563 110.1667 107.8076 108.438 111.0834 110.0944 109.1798 110.648 110.6622 109.6668 109.9782 108.2974 107.5038 110.5599 109.4145 110.1231 109.4275 110.1254 107.1209 110.7257 108.5732 110.371 109.078 110.3986 107.612 111.0618 108.8641 109.9968 109.0874 108.9234 108.8714 110.7957 107.7166 109.4241 109.8815 111.3525 107.5478 122.0563 120.3282 117.6155 121.1837 120.1418 118.6745 121.1998 120.7036 118.0965 117.9831 122.0171 119.9998 120.0041 120.2222 119.756 118.1991 121.8039 119.997 122.3433 112.3522 125.3044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 5 5 6 6 19 19 5 5 6 6 9 9 15 15 15 10 10 10 39 39 16 16 16 34 34 34 14 14 34 34 3 3 3 14 14 14 23 23 23 3 3 3 11 11 11 23 23 23 10 10 10 24 24 24 25 25 25 11 11 11 26 26 26 27 27 27 12 12 12 28 28 28 29 29 29 8 8 18 18 8 8 17 17 16 16 22 22 16 16 20 20 16 16 35 35 2 2 21 21 2 2 20 20 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 9 9 9 9 9 9 19 19 19 19 19 19 10 10 10 15 15 15 22 22 14 14 14 14 14 14 16 16 16 16 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 20 20 20 20 21 21 21 21 37 38 37 38 37 38 20 21 20 21 20 21 11 14 23 13 32 33 7 17 10 30 31 10 30 31 17 18 17 18 12 24 25 12 24 25 12 24 25 8 30 31 8 30 31 8 30 31 13 26 27 13 26 27 13 26 27 15 28 29 15 28 29 15 28 29 3 32 33 3 32 33 3 32 33 20 22 20 22 21 35 21 35 19 36 19 36 4 7 4 7 1 19 1 19 17 36 17 36 1 18 1 18 -4.782 137.4972 -137.4112 4.868 108.8432 -108.8776 24.2629 -155.7392 155.8158 -24.1862 -89.9925 90.0054 61.7142 -176.9216 -58.8336 -61.6839 178.1035 61.471 -0.0473 -179.9913 178.7618 -61.113 58.1009 -1.3335 118.7917 -121.9944 179.9997 -0.003 0.0958 -179.9069 -55.9951 -178.1577 63.4088 -175.3859 62.4515 -55.982 63.5518 -58.6109 -177.0444 60.2261 -59.7663 -178.4811 -178.9821 61.0254 -57.6894 -57.3837 -177.3762 63.9091 51.3994 -69.1878 173.324 173.9617 53.3746 -64.1136 -68.8265 170.5864 53.0982 -51.0582 68.6652 -173.6077 69.5212 -170.7553 -53.0283 -172.9815 -53.258 64.469 55.5662 174.4795 -66.4677 -63.854 55.0593 174.1121 178.0997 -62.987 56.0657 -179.9995 -0.0055 0.0032 179.9971 180.0 0.0895 -0.0026 -179.913 0.0002 178.4654 -179.9938 -1.5287 149.9457 -29.9964 -30.0602 149.9977 179.9979 -0.0013 -0.0894 179.9114 179.9938 1.5214 -0.0042 -178.4766 0.0077 -179.9931 -179.9944 0.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 234 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 39 39 39 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= 15225 NPrTT= 75977 LenC2= 12213 LenP2D= 37359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.76D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00320 0.00470 0.00652 0.00694 0.00772 0.01256 0.01327 0.01362 0.01501 0.01721 0.01826 0.01920 0.01987 0.02043 0.02100 0.02161 0.02205 0.02267 0.02474 0.02679 0.03010 0.04074 0.04187 0.04207 0.04599 0.04629 0.04771 0.05027 0.05228 0.05694 0.05736 0.06198 0.06207 0.07555 0.07912 0.07993 0.08028 0.08084 0.08960 0.09016 0.09848 0.10928 0.11378 0.11723 0.12268 0.12530 0.12896 0.13511 0.14288 0.15526 0.15911 0.16001 0.16010 0.16224 0.16380 0.17872 0.19056 0.19710 0.21150 0.21640 0.22145 0.22806 0.23722 0.24156 0.24938 0.25000 0.25018 0.25470 0.26117 0.27175 0.28054 0.29072 0.29245 0.29660 0.30267 0.31009 0.32683 0.33886 0.33979 0.34008 0.34035 0.34058 0.34078 0.34138 0.34178 0.34221 0.34283 0.34568 0.35093 0.35231 0.36980 0.37665 0.38450 0.39590 0.39919 0.41778 0.42841 0.43193 0.44550 0.45306 0.45795 0.47575 0.49700 0.50412 0.51136 0.52232 0.60958 0.70668 0.90698 0.93883 RFO step: Lambda=-1.83011014D-08. 1 2 3 0.00150087 0.00000110 0.00000000 0.00000059 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.43045 3.07808 3.06837 3.47502 3.54819 2.79136 2.78952 2.64049 1.87861 2.39745 2.77091 2.58352 1.95513 1.95372 1.95164 2.91320 2.89872 2.10888 2.92713 2.09306 2.09357 2.92499 2.09701 2.08881 2.91001 2.09194 2.09215 2.09885 2.09298 2.08254 2.10341 2.74513 2.71620 2.67287 2.77629 2.63440 2.06260 2.63982 2.66958 2.06933 2.11569 1.83390 1.84846 1.91461 1.92905 1.79358 1.94986 1.89909 2.17757 2.05040 2.04685 1.87246 1.90164 1.98655 1.93642 1.83926 1.89209 1.97776 1.90712 1.90862 1.92106 1.91692 1.90009 1.92905 1.91504 1.88104 1.93023 1.90735 1.92335 1.90884 1.92801 1.86478 1.92523 1.91573 1.93176 1.90284 1.91030 1.87716 1.91466 1.93580 1.92881 1.90472 1.89327 1.88575 1.93846 1.82996 1.90626 1.95937 1.92517 1.90179 2.11910 2.10837 2.05572 2.09167 2.09826 2.09325 2.10672 2.10031 2.07599 2.02595 2.16159 2.09558 2.10735 2.09243 2.08340 2.05702 2.11708 2.10880 2.10459 1.98345 2.19515 0.38665 2.54474 -1.91379 0.24430 2.31724 -1.80785 -0.08870 3.06523 2.23290 -0.89637 -2.00839 1.14554 1.04567 -3.09044 -1.04856 -1.04091 3.12211 1.08623 -0.00295 3.13776 2.89756 -1.28019 0.81079 -0.38684 1.71859 -2.47362 3.12556 -0.01586 0.12651 -3.01491 -0.98724 -3.11497 1.11241 -3.05221 1.10324 -0.95256 1.09801 -1.02972 -3.08552 0.97399 -1.15017 3.08240 3.09442 0.97026 -1.08036 -1.05664 3.10239 1.05177 0.93809 -1.16418 3.07490 3.05861 0.95634 -1.08777 -1.15251 3.02840 0.98430 -0.93476 1.16229 -3.05152 1.16662 -3.01952 -0.95015 -3.06884 -0.97180 1.09758 0.97923 3.02176 -1.13685 -1.12555 0.91698 3.04155 3.10872 -1.13193 0.99264 3.11692 -0.02584 -0.02485 3.11558 -3.11309 0.04851 0.02867 -3.09291 -0.00099 -3.13770 -3.14142 0.00506 3.12775 -0.01478 -0.01501 3.12565 -3.12282 -0.00665 -0.00096 3.11521 -3.10589 0.03083 0.02387 -3.12259 -0.05932 3.10858 3.09507 -0.02022 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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-0.00016 3.43046 3.07813 3.06840 3.47481 3.54821 2.79147 2.78955 2.64053 1.87862 2.39748 2.77092 2.58353 1.95513 1.95368 1.95160 2.91318 2.89867 2.10888 2.92712 2.09306 2.09358 2.92497 2.09701 2.08881 2.91002 2.09195 2.09215 2.09885 2.09296 2.08255 2.10342 2.74515 2.71621 2.67290 2.77628 2.63441 2.06260 2.63981 2.66959 2.06933 2.11573 1.83386 1.84840 1.91461 1.92902 1.79366 1.94991 1.89906 2.17773 2.05047 2.04672 1.87266 1.90188 1.98671 1.93652 1.83905 1.89208 1.97782 1.90715 1.90865 1.92108 1.91685 1.90016 1.92905 1.91504 1.88102 1.93023 1.90734 1.92335 1.90884 1.92803 1.86479 1.92522 1.91573 1.93178 1.90283 1.91030 1.87715 1.91464 1.93581 1.92886 1.90451 1.89338 1.88582 1.93848 1.82992 1.90628 1.95938 1.92516 1.90179 2.11904 2.10843 2.05572 2.09167 2.09829 2.09322 2.10670 2.10033 2.07597 2.02600 2.16153 2.09559 2.10734 2.09243 2.08341 2.05703 2.11706 2.10881 2.10454 1.98347 2.19518 0.38589 2.54443 -1.91458 0.24397 2.31644 -1.80820 -0.08785 3.06613 2.23374 -0.89547 -2.00751 1.14646 1.04540 -3.09072 -1.04892 -1.04073 3.12229 1.08643 -0.00279 3.13785 2.89606 -1.28197 0.80913 -0.38747 1.71768 -2.47440 3.12629 -0.01502 0.12635 -3.01495 -0.98708 -3.11478 1.11263 -3.05188 1.10360 -0.95218 1.09824 -1.02946 -3.08524 0.97501 -1.14900 3.08353 3.09546 0.97144 -1.07921 -1.05550 3.10368 1.05303 0.93811 -1.16415 3.07493 3.05856 0.95630 -1.08781 -1.15258 3.02834 0.98424 -0.93488 1.16214 -3.05166 1.16648 -3.01967 -0.95029 -3.06897 -0.97194 1.09744 0.97927 3.02178 -1.13684 -1.12551 0.91700 3.04156 3.10878 -1.13190 0.99266 3.11665 -0.02607 -0.02522 3.11525 -3.11298 0.04884 0.02889 -3.09248 -0.00072 -3.13750 -3.14119 0.00522 3.12804 -0.01456 -0.01468 3.12591 -3.12249 -0.00660 -0.00085 3.11504 -3.10584 0.03095 0.02387 -3.12252 -0.05982 3.10836 3.09462 -0.02038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.007649 0.001501 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.273828e-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 1 2 2 2 2 3 3 4 4 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 5 6 9 19 10 15 22 39 22 14 16 34 37 38 11 14 23 12 24 25 13 26 27 15 28 29 30 31 32 33 17 18 20 22 21 35 20 21 36 1.8153 1.6288 1.6237 1.8389 1.8776 1.4771 1.4761 1.3973 0.9941 1.2687 1.4663 1.3671 1.0346 1.0339 1.0328 1.5416 1.5339 1.116 1.549 1.1076 1.1079 1.5478 1.1097 1.1054 1.5399 1.107 1.1071 1.1107 1.1076 1.102 1.1131 1.4527 1.4374 1.4144 1.4691 1.3941 1.0915 1.3969 1.4127 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 5 5 5 6 6 9 10 22 14 14 16 2 2 37 3 3 3 11 11 14 10 10 10 12 12 24 11 11 11 13 13 26 12 12 12 15 15 28 8 8 8 10 10 30 3 3 3 13 13 32 8 8 17 16 16 20 16 16 21 2 2 20 17 17 19 1 1 18 4 4 7 2 2 2 2 2 2 3 4 8 8 8 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 9 19 9 19 19 15 39 16 34 34 37 38 38 11 14 23 14 23 23 12 24 25 24 25 25 13 26 27 26 27 27 15 28 29 28 29 29 10 30 31 30 31 31 13 32 33 32 33 33 17 18 18 20 22 22 21 35 35 20 21 21 19 36 36 18 19 19 7 17 17 121.2199 105.0747 105.9087 109.6991 110.5265 102.7645 111.7189 108.8098 124.7656 117.4792 117.2759 107.2843 108.9557 113.821 110.9489 105.3819 108.409 113.3175 109.2697 109.356 110.0684 109.8314 108.867 110.5262 109.724 107.7758 110.5942 109.2829 110.2 109.3687 110.4668 106.8442 110.3074 109.7632 110.6818 109.0244 109.4522 107.5531 109.7022 110.9134 110.5126 109.1327 108.4764 108.0456 111.0654 104.8489 109.2205 112.2635 110.304 108.9648 121.4155 120.8006 117.7838 119.8441 120.2217 119.9342 120.706 120.3389 118.9454 116.0783 123.8502 120.0677 120.742 119.8872 119.3702 117.8585 121.2995 120.8256 120.5839 113.6431 125.773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 5 5 6 6 19 19 5 5 6 6 9 9 15 15 15 10 10 10 39 39 16 16 16 34 34 34 14 14 34 34 3 3 3 14 14 14 23 23 23 3 3 3 11 11 11 23 23 23 10 10 10 24 24 24 25 25 25 11 11 11 26 26 26 27 27 27 12 12 12 28 28 28 29 29 29 8 8 18 18 8 8 17 17 16 16 22 22 16 16 20 20 16 16 35 35 2 2 21 21 2 2 20 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 9 9 9 9 9 9 19 19 19 19 19 19 10 10 10 15 15 15 22 22 14 14 14 14 14 14 16 16 16 16 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 20 20 20 20 21 21 21 37 38 37 38 37 38 20 21 20 21 20 21 11 14 23 13 32 33 7 17 10 30 31 10 30 31 17 18 17 18 12 24 25 12 24 25 12 24 25 8 30 31 8 30 31 8 30 31 13 26 27 13 26 27 13 26 27 15 28 29 15 28 29 15 28 29 3 32 33 3 32 33 3 32 33 20 22 20 22 21 35 21 35 19 36 19 36 4 7 4 7 1 19 1 19 17 36 17 36 1 18 1 22.1534 145.8028 -109.6518 13.9976 132.7683 -103.5823 -5.0819 175.6245 127.9355 -51.3581 -115.072 65.6344 59.9122 -177.0692 -60.078 -59.64 178.8837 62.2365 -0.1693 179.7802 166.0178 -73.3497 46.4546 -22.1645 98.4679 -141.7278 179.0813 -0.9088 7.2485 -172.7415 -56.5648 -178.4748 63.7366 -174.8788 63.2112 -54.5774 62.9113 -58.9987 -176.7873 55.8055 -65.8999 176.6082 177.2973 55.592 -61.8999 -60.5408 177.7538 60.2619 53.7487 -66.7026 176.1786 175.2453 54.794 -62.3247 -66.0339 173.5147 56.396 -53.5576 66.594 -174.8395 66.8426 -173.0058 -54.4394 -175.8315 -55.6799 62.8866 56.1059 173.1343 -65.1368 -64.4895 52.5389 174.2678 178.1167 -64.855 56.8739 178.5861 -1.4807 -1.4235 178.5096 -178.3668 2.7797 1.6428 -177.2107 -0.057 -179.7767 -179.9903 0.29 179.2071 -0.8466 -0.8599 179.0865 -178.9245 -0.381 -0.0552 178.4883 -177.9545 1.7667 1.3676 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 331.6674999999998 AuxInfo=1/0/N:12,13,11,15,20,18,14,10,17,21,16,19,22,1,9,8,4,7,5,6,3,2/E:(19,20)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:39ClSOOO1O1O1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s2;;;s2;s3;s10;s11;s12;s8s10;s3s13;s8;s16;s16;s2;s17s19;s1s18s19;s4s7s17;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s8;s18;s20;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.234222 0.000000 7.451394 8.623024 0.000000 6.603546 5.165109 6.215129 0.000000 4.585675 1.454344 9.240140 4.747248 0.000000 2.696192 1.454257 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196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 0.74383 1.22401 0.97494 1.00877 1.09648 0.91665 1.80223 1.78454 1.80174 0.22665 0.22838 0.22747 0.92511 0.69681 0.90979 0.86206 0.56030 0.94431 0.74090 1.22758 0.97493 1.00641 1.15155 0.40555 1.80062 1.80107 1.79710 0.20822 0.20677 0.20917 0.75745 0.76744 0.71094 0.48283 0.19185 0.44328 1.13228 0.85945 0.93863 0.90079 1.08735 1.22274 1.14212 0.27321 0.36149 0.31975 1.13228 0.85945 0.95067 0.87463 1.21652 1.02521 1.23634 0.42502 0.21744 0.47027 1.13254 0.85904 0.95851 1.01473 1.19688 1.03627 1.17420 0.43521 0.32414 0.42235 1.13257 0.85900 0.96052 1.01737 1.22907 1.00437 1.17005 0.44838 0.29814 0.42215 1.13246 0.85924 0.96822 0.86038 1.06574 1.28216 1.05533 0.23931 0.43328 0.36746 1.15904 0.83120 0.81428 0.73754 0.95220 0.99697 1.18911 0.09001 0.17114 0.45692 1.15924 0.83122 0.82106 0.80251 1.21691 0.98124 0.91562 0.59349 0.26504 0.23300 1.17436 0.81399 0.74147 0.53984 0.89773 0.87114 0.81076 0.03412 0.10593 0.06073 1.17422 0.81420 0.72470 0.60265 0.87416 0.88296 0.93421 0.06131 0.13074 0.22421 1.17424 0.81423 0.72286 0.61256 0.87866 0.90708 0.89733 0.12459 0.18115 0.13209 1.17423 0.81427 0.72687 0.58889 0.90417 0.88533 0.90079 0.13931 0.10280 0.15143 1.17424 0.81414 0.73278 0.64458 0.85380 0.84951 0.96544 0.08024 0.09893 0.21110 1.17434 0.81417 0.74733 0.58679 0.74143 0.90242 0.97571 0.04502 0.11631 0.21349 1.17436 0.81387 0.76968 0.29452 0.86231 0.95145 0.77742 -0.05808 -0.10737 0.17382 1.17415 0.81391 0.74665 0.40597 0.92465 0.88910 0.86820 -0.14446 -0.06755 0.24536 1.17423 0.81403 0.74398 0.50834 0.90877 0.92943 0.83021 -0.03876 0.14724 0.26098 1.17413 0.81385 0.73393 0.53116 0.85389 0.93626 0.90535 -0.08939 -0.03371 0.23649 1.17435 0.81387 0.75373 0.57803 0.93852 0.95222 0.73455 0.02356 0.13620 0.19414 1.17436 0.81377 0.73983 0.72679 0.94794 0.82919 0.81593 0.04372 -0.07029 0.23689 1.17451 0.81380 0.80446 0.20666 0.83349 0.90094 0.75812 0.12749 0.14283 0.14848 0.52204 0.27181 0.51738 0.27201 0.51514 0.27255 0.51862 0.27667 0.51936 0.25072 0.51599 0.26801 0.51682 0.27550 0.51538 0.24589 0.51759 0.26420 0.52037 0.24929 0.52105 0.29916 0.48534 0.14350 0.51570 0.20390 0.50800 0.18693 0.48109 0.16760 0.48036 0.16391 0.47685 0.13659 7.1391 -0.4792 -1.3536 7.2821 -144.5502 -136.4243 -141.5831 9.7539 25.8921 -4.4425 -3.6977 4.4283 -0.7306 9.7539 25.8921 -4.4425 375.1932 -140.6877 -4.2473 57.1444 -32.2313 -116.0847 18.9222 -24.8027 6.8617 5.9017 -11931.3276 -2044.9160 -426.7967 190.1349 597.7691 294.5928 -85.7727 16.3817 -2.7140 -2475.8913 -1912.8967 -453.5191 -34.7631 36.6965 38.1729 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 0 331.6674999999998 AuxInfo=1/0/N:12,13,11,15,20,18,14,10,17,21,16,19,22,1,9,8,4,7,5,6,3,2/E:(19,20)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:39ClSOOO1O1O1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s2;;;s2;s3;s10;s11;s12;s8s10;s3s13;s8;s16;s16;s2;s17s19;s1s18s19;s4s7s17;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s8;s18;s20;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.402901 0.000000 7.676444 8.798497 0.000000 6.789733 5.206395 6.059087 0.000000 4.971598 1.628848 9.270305 4.613029 0.000000 3.353960 1.623709 9.590014 6.389892 2.833951 0.000000 6.932633 6.476210 3.817867 2.316431 6.373815 7.515465 0.000000 5.191193 6.093389 2.753360 4.293137 6.669973 6.839488 2.701997 0.000000 3.469358 1.838903 9.366556 6.258931 2.755490 2.833891 7.394039 6.807968 0.000000 6.933690 8.425063 1.477125 6.400608 9.096214 8.990510 4.318791 2.453483 9.081752 0.000000 7.645318 9.578313 2.487316 7.928286 10.392075 10.032043 5.847074 3.843919 10.115471 1.541601 0.000000 9.156068 10.923686 2.928224 8.722197 11.627179 11.406504 6.494809 4.981250 11.529451 2.532709 1.548970 0.000000 9.737497 11.191155 2.486851 8.410749 11.727730 11.870265 6.107002 5.109783 11.737737 2.931182 2.545934 1.547839 0.000000 5.435113 7.047811 2.395180 5.758190 7.839235 7.623223 4.027932 1.466305 7.612894 1.533938 2.569345 3.920161 4.331352 0.000000 9.109111 10.155745 1.476149 6.967972 10.540787 10.931252 4.652908 4.111517 10.792824 2.444317 2.932935 2.534082 1.539911 3.745042 0.000000 4.114316 4.727019 4.093016 3.748137 5.357109 5.520308 2.950684 1.367140 5.487375 3.758832 5.052792 6.288206 6.468990 2.511036 5.458555 0.000000 4.642522 4.134594 4.946387 2.399442 4.355205 5.160473 2.438665 2.459605 5.086216 4.882395 6.298953 7.396278 7.398555 3.839050 6.189039 1.452661 0.000000 2.757517 4.202808 5.027070 4.871730 5.233007 4.768193 4.380803 2.438744 4.779371 4.416218 5.419373 6.833626 7.236546 2.939474 6.448049 1.437350 2.474423 0.000000 2.820566 1.877623 6.928164 4.132300 2.802719 2.880955 4.876421 4.218927 2.903924 6.557550 7.738511 9.064796 9.313648 5.192455 8.293764 2.852022 2.443773 2.440780 0.000000 4.117159 2.789794 6.323183 2.735920 2.957295 3.950006 3.686665 3.736354 3.885410 6.173795 7.523398 8.704044 8.774107 4.992096 7.595359 2.481089 1.414424 2.827064 1.396933 0.000000 1.815317 2.911380 6.368579 5.014706 4.144091 3.452318 5.149158 3.707813 3.505241 5.800434 6.798362 8.220626 8.621994 4.333320 7.786935 2.460847 2.827894 1.394065 1.412683 2.434042 0.000000 6.111384 5.271295 4.750306 1.397287 5.106213 6.365734 1.268678 2.906748 6.251974 5.023546 6.543670 7.389333 7.148744 4.368480 5.762174 2.533195 1.469147 3.827279 3.782654 2.496567 4.296921 0.000000 7.221796 8.499221 2.113864 6.261186 9.101795 8.967240 4.211873 2.708454 9.364314 1.115969 2.181151 2.791259 3.306393 2.175563 2.682830 3.939701 4.916295 4.694133 6.666600 6.204770 6.015228 4.944380 0.000000 7.378626 9.534118 3.441298 8.358527 10.464411 9.810689 6.411866 4.195281 10.123093 2.182164 1.107598 2.197546 3.511424 2.849588 3.928238 5.249520 6.567973 5.394277 7.754130 7.689856 6.714502 6.978130 2.507757 0.000000 7.564428 9.660233 2.759932 8.247411 10.525231 10.184810 6.217142 4.108377 9.996338 2.169902 1.107867 2.187459 2.836728 2.767067 3.352938 5.236997 6.528925 5.476135 7.839165 7.704609 6.833356 6.857804 3.091685 1.789798 0.000000 9.424161 11.053892 3.365502 8.716746 11.713692 11.453156 6.519438 5.186390 11.822335 2.822991 2.183112 1.109689 2.183230 4.267223 2.827806 6.472243 7.503137 7.077191 9.216919 8.808456 8.435742 7.428913 2.623095 2.495549 3.097801 0.000000 9.772789 11.765314 3.921866 9.787224 12.548137 12.195213 7.570811 5.930192 12.295543 3.495735 2.191694 1.105351 2.194104 4.743924 3.498030 7.198499 8.375167 7.610651 9.921663 9.650290 8.987383 8.440307 3.812576 2.555451 2.505419 1.778784 0.000000 9.780532 11.348161 2.768111 8.744512 11.920312 12.095916 6.483114 5.375974 11.724200 3.361063 2.841434 2.186329 1.107007 4.530680 2.169828 6.687154 7.656138 7.370206 9.481141 8.998731 8.743227 7.475231 4.012665 3.861762 2.684281 3.096982 2.504217 0.000000 10.802927 12.173218 3.436763 9.124336 12.648906 12.850193 6.808009 6.080229 12.771997 3.922974 3.512198 2.198171 1.107118 5.378231 2.175441 7.446599 8.298139 8.273381 10.298478 9.693322 9.654034 7.924230 4.103369 4.362484 3.860130 2.495842 2.564136 1.786176 0.000000 5.391061 7.228194 2.674332 6.239435 8.081067 7.890336 4.587106 2.132202 7.523465 2.168717 2.778003 4.181147 4.474873 1.110664 4.062227 2.941418 4.271489 3.126782 5.413902 5.329232 4.464726 4.877427 3.092032 3.164014 2.512942 4.771510 4.859286 4.398121 5.574959 0.000000 4.953389 6.889674 3.361903 6.263438 7.841335 7.235175 4.749815 2.124828 7.526938 2.157887 2.816467 4.255090 4.990183 1.107559 4.577505 2.769480 4.168891 2.764796 5.110989 5.140669 4.088299 4.918579 2.489775 2.646442 3.116912 4.473159 4.967110 5.258251 6.004503 1.795100 0.000000 9.643707 10.462138 2.056035 6.918814 10.720047 11.370009 4.650422 4.595625 11.029522 3.354802 3.915342 3.508599 2.207193 4.450081 1.102033 5.869994 6.425922 6.956277 8.631350 7.825913 8.243331 5.823368 3.653728 4.958130 4.146286 3.859073 4.362978 2.492286 2.576045 4.635788 5.397174 0.000000 9.342213 10.219229 2.121266 6.827150 10.542451 10.918360 4.541407 4.275576 11.032858 2.711516 3.345446 2.826789 2.190848 4.067355 1.113077 5.589562 6.213745 6.651259 8.383119 7.618766 7.956154 5.683994 2.468235 4.152097 4.036814 2.667264 3.846598 3.096687 2.500951 4.635964 4.764966 1.802972 0.000000 6.108652 6.622716 2.365346 3.877833 6.975249 7.481706 1.896289 1.034610 7.385477 2.555108 4.066925 4.938074 4.798041 2.149531 3.571802 2.058133 2.621588 3.356291 4.787264 4.025084 4.515622 2.498989 2.691549 4.604036 4.398138 5.094906 5.965689 5.123853 5.678392 2.770509 2.975048 3.902280 3.670657 0.000000 2.845773 5.057857 4.912866 5.866731 6.221169 5.442290 5.084403 2.699218 5.456715 4.107895 4.840255 6.337411 6.894645 2.606993 6.325396 2.200498 3.473336 1.091481 3.420955 3.917827 2.146527 4.724655 4.507858 4.699639 4.809720 6.651357 7.001487 6.972826 7.959673 2.635202 2.200439 6.932574 6.606589 3.719763 0.000000 4.976464 2.855153 7.081025 2.360157 2.395480 4.125680 3.981073 4.631075 4.029392 7.054741 8.461717 9.566962 9.541845 5.967692 8.273256 3.475620 2.177909 3.921977 2.156625 1.095044 3.423072 2.712584 7.024694 8.672253 8.669609 9.632125 10.548878 9.788056 10.412086 6.322581 6.170464 8.411168 8.242313 4.746183 5.012498 0.000000 4.502445 2.362238 10.078758 6.492537 2.678725 3.403059 7.860702 7.561667 1.033864 9.893465 10.980278 12.362508 12.488635 8.454680 11.481879 6.244897 5.666906 5.678417 3.652572 4.405119 4.442216 6.682977 10.168590 11.039678 10.855793 12.656796 13.155318 12.463568 13.506263 8.360350 8.437656 11.646015 11.718509 8.049981 6.410586 4.307525 0.000000 3.158714 2.383694 9.824954 7.138077 3.566324 2.793023 8.131385 7.260170 1.032764 9.417272 10.339746 11.804481 12.122834 7.910988 11.274155 5.961319 5.758293 5.039258 3.442624 4.618787 3.725220 7.024656 9.717473 10.254773 10.192623 12.107908 12.509677 12.093961 13.179500 7.786607 7.705054 11.581263 11.530073 7.938619 5.555915 4.886125 1.731461 0.000000 7.751954 6.176397 6.162374 0.994120 5.484730 7.352130 2.368152 4.793438 7.205538 6.666361 8.201713 8.838889 8.392504 6.228610 6.892087 4.481255 3.248378 5.711485 5.122947 3.726041 5.962298 1.958682 6.477833 8.711713 8.558124 8.796585 9.923442 8.758834 9.010813 6.732766 6.821790 6.731277 6.692839 4.188559 6.657351 3.322109 7.389011 8.104086 0.000000 0.4645111 0.1008892 0.0854632 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= 254 254 254 254 254 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15225 NPrTT= 75977 LenC2= 12069 LenP2D= 36799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.20D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 253 253 253 253 253 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1846.97520955873 -1846.90693585841 0.068273700329 -1847.42812376839 -0.521187909986 -1847.52684104996 -0.098717281568 -1847.67988318692 -0.153042136958 -1847.69382846113 -0.013945274216 -1847.69715954892 -0.003331087783 -1847.69754904523 -0.000389496315 -1847.69761492472 -0.000065879488 -1847.69761901820 -0.000004093485 -1847.69738234809 0.000236670116 -1847.69738160229 0.000000745803 -1847.69738293180 -0.000001329514 -1847.69738314624 -0.000000214435 -1847.69738317929 -0.000000033050 -1847.69738318134 -0.000000002050 -1847.69738318151 -0.000000000171 -1847.69738318152 -0.000000000015 -1847.69738318161 -0.000000000089 -1847.69738318 19 1.843262352259e+03 -8.678101315009e+03 2.824630500744e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441633. IVT= 241108 IEndB= 241108 NGot= 4160749568 MDV= 3491259056 LenX= 3491259056 LenY= 3491185715 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.80873183e+00 -1.88527445e-01 -5.32531796e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000626718 0.043367499 -0.003917883 0.072717800 -0.002072156 -0.081322001 -0.021735451 -0.006760070 -0.021298404 -0.024100086 -0.011076042 0.011500841 -0.069830402 -0.148492884 0.057227423 -0.057687014 0.145697959 0.060527336 0.041889490 -0.014397351 -0.008984354 -0.011131670 0.003745602 0.007439384 -0.018441640 0.000941015 -0.050347015 -0.005572407 0.015918477 0.005530407 0.000614514 0.004217279 0.003417685 0.004088525 0.000901088 0.004353725 0.005049188 0.001371682 -0.001375438 -0.003081213 -0.006184743 -0.003273687 0.016885123 -0.006680266 -0.006215380 0.024131943 0.008210457 -0.003351731 -0.008420643 -0.013678656 0.002442331 -0.001239517 0.011563464 0.000829621 0.029646465 -0.010346673 0.005420239 -0.001756146 0.004895260 -0.000521917 0.021449381 -0.020045276 0.000443284 -0.015072890 0.015373693 0.000606391 0.002274696 -0.004981740 0.011826053 -0.002676679 0.003806067 0.005993511 -0.004353946 0.003036546 -0.005496159 0.002162422 -0.003395546 0.007287030 0.004251312 0.004919467 0.000908081 -0.000304525 0.001486031 -0.007104076 0.006700988 -0.003819261 -0.000449505 0.001338369 0.006444874 -0.005388944 -0.000112716 0.006803298 0.005700206 -0.003688479 -0.003270869 -0.005111871 0.003267075 -0.005909265 0.010351281 0.002681528 -0.009329350 -0.008507233 0.001724564 0.001924165 0.000176682 -0.002438519 -0.003887789 0.003400120 0.003123044 0.000009617 0.004367041 0.003236775 -0.000204125 0.004730792 0.005037456 -0.010101479 -0.001813867 0.148492884 0.026901577 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1847.78582239335 -1847.78583419903 -0.000011805680 -1847.78583347251 0.000000726519 -1847.78583427234 -0.000000799825 -1847.78583429663 -0.000000024295 -1847.78583431149 -0.000000014855 -1847.78583431328 -0.000000001793 -1847.78583431332 -0.000000000046 -1847.78583431342 -0.000000000097 -1847.78583431344 -0.000000000015 -1847.78583431 10 1.840879844468e+03 -8.562345036640e+03 2.768412035813e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441633. IVT= 241108 IEndB= 241108 NGot= 4160749568 MDV= 3491259056 LenX= 3491259056 LenY= 3491185715 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.725688 -88.310688 -18.817448 -18.775462 -18.773831 -18.764052 -18.763956 -14.034382 -14.029296 -10.048397 -10.001080 -9.989094 -9.968921 -9.962159 -9.954540 -9.951082 -9.945416 -9.942970 -9.936451 -9.913984 -9.912627 -9.908255 -9.204615 -7.900957 -7.030628 -7.016580 -7.016087 -5.920414 -5.919540 -5.918296 -1.024930 -0.980187 -0.947132 -0.942912 -0.885392 -0.881243 -0.833098 -0.817497 -0.785395 -0.742832 -0.733612 -0.715209 -0.708314 -0.658953 -0.629649 -0.612706 -0.593318 -0.585469 -0.559360 -0.553192 -0.521199 -0.505348 -0.490088 -0.479483 -0.466015 -0.455408 -0.453704 -0.449546 -0.437972 -0.433997 -0.420007 -0.415695 -0.414287 -0.407510 -0.400489 -0.395590 -0.390657 -0.389504 -0.374424 -0.368532 -0.354732 -0.349865 -0.346048 -0.336911 -0.326687 -0.319755 -0.306489 -0.300513 -0.292858 -0.291311 -0.282012 -0.271627 -0.269771 -0.252492 -0.247748 -0.245109 -0.242380 -0.236586 -0.231467 -0.218149 -0.202876 -0.101798 -0.086548 -0.066867 -0.040189 -0.030622 -0.011987 0.010327 0.024615 0.034114 0.041758 0.061937 0.067147 0.074374 0.085997 0.088937 0.092927 0.097891 0.106727 0.110754 0.121706 0.125903 0.135483 0.139280 0.143600 0.154038 0.157650 0.165026 0.171889 0.178268 0.181445 0.186359 0.189822 0.196416 0.201095 0.206911 0.210565 0.221813 0.235097 0.238839 0.248253 0.261798 0.264443 0.266598 0.278908 0.284982 0.291287 0.292100 0.303133 0.307945 0.315729 0.320577 0.327069 0.336583 0.343856 0.346313 0.353135 0.356431 0.361057 0.373813 0.380116 0.381881 0.390403 0.397225 0.405347 0.409017 0.414715 0.429392 0.433211 0.442868 0.447074 0.450713 0.455789 0.465671 0.481069 0.485074 0.490915 0.498413 0.507434 0.518284 0.524432 0.541330 0.552335 0.568811 0.573493 0.588697 0.594368 0.611122 0.623820 0.631628 0.643120 0.649185 0.669180 0.677195 0.693046 0.711144 0.715020 0.728955 0.754501 0.769297 0.778399 0.790121 0.791389 0.800817 0.820980 0.837650 0.841673 0.853630 0.859383 0.874935 0.880937 0.894519 0.911454 0.925288 0.934190 0.940685 0.949986 0.961347 0.972993 0.977936 0.984867 0.998573 1.020477 1.038161 1.060801 1.068117 1.087735 1.089138 1.096980 1.108918 1.124542 1.139080 1.142026 1.159916 1.172451 1.181618 1.192508 1.237707 1.255215 1.306091 1.347196 1.385849 1.405285 1.426835 1.461254 1.516091 1.576445 1.612894 1.718484 1.747704 5.049120 5.060651 5.094066 5.868140 5.893219 5.912638 7.368311 8.842523 22.235167 22.442044 22.467535 22.529070 22.565523 22.573125 22.591575 22.619970 22.643006 22.651652 22.671798 22.697467 22.771630 31.381683 31.529933 41.426741 41.451557 41.458133 41.529591 41.540800 191.612874 217.746674 137.016819 121.098473 29.116090 29.117240 29.117835 29.118853 29.118743 22.044660 22.047523 15.956696 15.955547 15.955864 15.959009 15.952195 15.956984 15.959197 15.953158 15.953031 15.953204 15.957094 15.958271 15.957720 21.398277 18.408468 20.478882 20.497717 20.497977 17.471187 17.476608 17.477744 2.494412 2.556233 2.402633 2.795607 1.898766 2.845176 2.032238 2.069422 2.183653 1.593511 1.550292 1.984397 1.753785 1.744297 2.311142 1.928801 1.569370 1.528236 1.554336 1.894699 1.206837 1.606114 1.669726 1.454473 1.560510 1.239718 1.954719 1.823127 1.494712 1.977520 1.352016 1.351474 1.271726 1.499424 1.604036 1.955718 2.271980 1.423984 1.505207 1.319701 1.335286 1.701661 2.230903 1.586229 1.252478 1.542433 1.173163 1.452775 2.351159 1.576396 2.320731 1.951493 1.902490 2.232881 1.789410 2.401364 2.230560 2.218186 2.175017 2.180302 1.670209 1.875234 3.253460 2.005585 2.744612 2.375100 2.508269 2.958689 2.747526 1.617837 1.996827 1.321173 1.340522 1.181086 1.101077 1.573310 1.390542 1.611817 1.232898 1.503689 1.758434 1.450286 2.096603 1.652204 1.222352 1.443191 1.430634 1.444669 1.526649 1.474239 1.610313 1.554335 1.957294 1.500927 1.689469 1.550589 1.358744 1.651637 1.527115 1.246402 1.601244 1.517359 1.673332 1.475642 1.381746 1.672583 1.375267 1.705603 1.350189 1.881899 1.868982 1.859790 1.835398 1.661756 1.715490 1.994629 1.808992 1.642767 1.871321 2.225244 2.087327 1.885381 1.864141 2.170692 2.168475 2.209136 2.384624 1.996877 2.492005 2.103317 2.416248 2.059534 2.439965 2.078604 2.223931 2.236653 2.416270 2.088304 2.328409 1.869473 2.204258 2.173665 2.595449 2.505301 2.290474 2.880310 2.858107 2.146292 2.032475 2.373709 2.731919 2.422827 2.582070 2.491130 2.759473 2.559894 2.725459 2.780901 2.664881 2.588432 2.611119 2.659117 2.591109 2.938530 2.683362 2.664630 2.758564 2.882035 2.719523 2.927748 2.696845 2.987778 2.944633 2.896204 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-0.16749 0.20376 -0.43612 -0.01972 -0.32432 0.25979 -0.01761 0.14933 -0.12063 0.06926 -0.00849 -0.04999 -0.00514 -0.00035 -0.04638 0.01807 0.04995 0.04750 0.10679 -0.01374 -0.10352 0.11656 -0.02147 -0.04386 -0.15541 0.02289 0.13054 -0.10876 0.19371 0.46526 -0.31604 0.06470 0.41369 -0.32943 -1.18036 0.08886 -0.24256 0.25270 -0.94414 -0.17409 -0.09967 0.31816 0.58798 -0.44323 0.25498 0.36213 -0.12632 0.53934 0.30013 0.09782 0.05558 0.01598 0.00435 0.08454 0.36348 0.26472 -0.76108 -0.43098 -0.05951 0.13413 -0.03900 -0.45460 -0.20175 -0.13668 0.03494 0.35880 -0.14950 -0.07153 -0.08253 -0.12686 0.15785 -0.16367 0.02926 -0.00499 -0.11515 0.00212 0.04317 0.03792 -0.18586 -0.28788 0.09622 -0.00617 -0.00218 0.01316 -0.00087 0.00455 -0.00067 -0.03509 -0.02244 -0.02604 0.00546 0.06233 0.00070 0.07189 -0.00840 -0.00522 0.00038 0.00876 0.00411 0.03080 0.01065 -0.02059 -0.00089 0.00494 0.00129 -0.00909 -0.00670 -0.00021 -0.00236 -0.00716 -0.00483 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 0.74384 1.22400 0.97499 1.00957 1.09347 0.92720 1.79995 1.78490 1.80239 0.22726 0.22869 0.22753 0.89037 0.69626 0.91647 0.88516 0.61991 0.95975 0.74104 1.22737 0.97781 1.00510 1.14241 0.59823 1.79782 1.79713 1.79554 0.20944 0.20803 0.20957 0.70604 0.71150 0.67873 0.51848 0.30651 0.43414 1.13240 0.85936 0.94359 0.92423 1.08056 1.13190 1.19403 0.30634 0.31990 0.39036 1.13234 0.85940 0.95216 0.89254 1.18478 0.99104 1.27424 0.41374 0.21675 0.51473 1.13286 0.85889 0.97989 1.01185 1.20760 0.83136 1.22555 0.49860 0.28999 0.50972 1.13289 0.85888 0.98138 1.01463 1.20138 1.05646 0.99857 0.48253 0.41853 0.36931 1.13251 0.85920 0.96897 0.87273 1.04413 1.29098 1.04562 0.21961 0.46438 0.40348 1.15909 0.83115 0.81789 0.74995 0.95629 1.00839 1.15823 0.07642 0.19953 0.44040 1.15965 0.83076 0.85798 0.86327 1.11907 0.95483 0.90446 0.48428 0.20685 0.32759 1.17445 0.81401 0.74136 0.55197 0.88134 0.80506 0.85687 0.01468 0.05890 0.11141 1.17427 0.81423 0.72356 0.61987 0.86324 0.87920 0.92557 0.06657 0.13756 0.20355 1.17429 0.81426 0.72206 0.63111 0.87196 0.88671 0.89654 0.13261 0.14608 0.15106 1.17428 0.81429 0.72579 0.60632 0.89074 0.86797 0.90623 0.12676 0.08822 0.17529 1.17428 0.81417 0.73064 0.66164 0.85280 0.84424 0.95456 0.08387 0.10435 0.20789 1.17443 0.81417 0.74679 0.61102 0.73218 0.89305 0.95277 0.04742 0.12487 0.20259 1.17441 0.81391 0.76864 0.33732 0.86210 0.93627 0.76550 -0.04419 -0.12219 0.17453 1.17421 0.81396 0.74279 0.45129 0.90709 0.87395 0.86649 -0.12229 -0.07215 0.26492 1.17426 0.81407 0.74525 0.51692 0.90089 0.92487 0.82823 -0.02581 0.15254 0.26148 1.17431 0.81388 0.73351 0.60468 0.78520 0.92543 0.89757 -0.08098 -0.05917 0.24713 1.17439 0.81387 0.75461 0.61192 0.93321 0.95856 0.71783 0.00820 0.13856 0.19579 1.17448 0.81381 0.74061 0.74768 0.92646 0.79610 0.81157 -0.03768 -0.08376 0.22753 1.17461 0.81385 0.80259 0.23167 0.83557 0.87509 0.73756 0.10221 0.11294 0.17515 0.51333 0.28060 0.51204 0.28374 0.51092 0.28159 0.51283 0.28726 0.51478 0.25981 0.51172 0.27431 0.51152 0.28528 0.50979 0.25415 0.51261 0.27454 0.51638 0.25695 0.51337 0.30407 0.46366 0.13168 0.51189 0.21519 0.49833 0.16597 0.48484 0.17356 0.48644 0.18424 0.47076 0.13855 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 Cl S O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.011687 0.935109 -0.282664 -0.431730 -0.546311 -0.514560 -0.301607 -0.397326 -0.708747 -0.010050 -0.407616 -0.426686 -0.375888 -0.428445 -0.299290 0.333706 0.099739 -0.292701 -0.041571 -0.306939 -0.116798 0.138772 0.206067 0.204213 0.207493 0.199914 0.225416 0.213976 0.203199 0.236054 0.212853 0.226667 0.182555 0.404653 0.272927 0.335698 0.341599 0.329319 0.390684 0.00000 3.03037085e+00 6.67914607e-01 -5.96194335e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7024 1.6977 -1.5154 8.0316 -140.7293 -135.6954 -148.0078 0.0510 21.5326 -3.6932 0.7482 5.7821 -6.5303 0.0510 21.5326 -3.6932 342.0235 -105.7260 9.4981 61.4654 39.6115 -103.5398 53.1182 -23.9401 -2.6181 20.7108 -11932.0258 -2090.3239 -398.4636 -184.8580 698.2711 156.4219 -13.7833 -51.9551 7.9004 -2565.8062 -2161.5135 -478.8774 -117.6915 8.5304 68.9095 0 -1847.7858343 2.874E-9 1.063E-5 0.5562375,4.2988556,-4.8550931,0.0379045,16.0089629,-2.7458064 C01 [X(C13H17Cl1N2O5S1)] 3.0303709 0.6679146 -0.5961943 @ -0.000003486 -0.000006835 -0.000000505 -0.000024489 0.000016457 0.000009801 -0.000017475 -0.000018524 -0.000017583 -0.000002905 -0.000001418 -0.000014401 0.000002475 -0.000000591 0.000000399 0.000009491 -0.000015751 -0.000008013 0.000033933 -0.000011218 -0.000002943 0.000027581 0.000014444 -0.000008280 -0.000008611 -0.000009516 0.000013754 -0.000004678 0.000038412 0.000006272 0.000002702 -0.000001576 0.000006295 -0.000000645 0.000003965 -0.000004303 0.000004387 0.000006009 0.000007958 -0.000002313 -0.000006394 0.000017805 0.000006834 0.000005243 -0.000005954 -0.000006540 -0.000004332 0.000010026 0.000017811 -0.000006881 -0.000006568 -0.000001385 -0.000000286 0.000001160 0.000026837 -0.000026938 -0.000011209 -0.000012552 0.000006414 0.000011415 -0.000006965 0.000019108 0.000021672 -0.000034110 0.000007663 -0.000003910 -0.000001634 -0.000007180 0.000003905 -0.000005666 0.000001749 0.000005582 -0.000000492 0.000008134 -0.000000752 -0.000000838 -0.000000429 0.000004119 -0.000000147 0.000004630 0.000003074 -0.000001254 0.000005938 -0.000005438 0.000002445 0.000002313 -0.000003662 0.000009660 -0.000007102 -0.000003185 0.000000725 0.000005875 -0.000001651 -0.000000995 0.000000550 -0.000006124 0.000003367 -0.000000952 0.000002850 -0.000015624 -0.000007933 -0.000003437 -0.000002757 -0.000000249 -0.000004648 0.000000844 -0.000005629 -0.000004911 0.000000914 0.000001317 -0.000002381 -0.000001238 -0.000003767 -0.000005061 0.000006793 -0.000004717 -0.000001167 331.6674999999998 AuxInfo=1/0/N:12,13,11,15,20,18,14,10,17,21,16,19,22,1,9,8,4,7,5,6,3,2/E:(19,20)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:39ClSOOO1O1O1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s2;;;s2;s3;s10;s11;s12;s8s10;s3s13;s8;s16;s16;s2;s17s19;s1s18s19;s4s7s17;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s8;s18;s20;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000029234 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H17ClN2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.6674999999998 0 1 AuxInfo=1/0/N:12,13,11,15,20,18,14,10,17,21,16,19,22,1,9,8,4,7,5,6,3,2/E:(19,20)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:39ClSOOO1O1O1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s2;;;s2;s3;s10;s11;s12;s8s10;s3s13;s8;s16;s16;s2;s17s19;s1s18s19;s4s7s17;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s8;s18;s20;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11950.inp" -scrdir="/scratch/" chk=000029234-Freq.chk nprocshared=8 mem=31GB #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 000029234 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 35 32 16 16 16 16 16 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000142 0.000030 0.015505 0.004357 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.820454e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2105.2673319269 270 620 270 91 91 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 39 39 39 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 0 331.6674999999998 AuxInfo=1/0/N:12,13,11,15,20,18,14,10,17,21,16,19,22,1,9,8,4,7,5,6,3,2/E:(19,20)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:39ClSOOO1O1O1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s2;;;s2;s3;s10;s11;s12;s8s10;s3s13;s8;s16;s16;s2;s17s19;s1s18s19;s4s7s17;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s8;s18;s20;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.402902 0.000000 7.676443 8.798496 0.000000 6.789733 5.206394 6.059086 0.000000 4.971599 1.628848 9.270305 4.613029 0.000000 3.353960 1.623710 9.590013 6.389892 2.833951 0.000000 6.932633 6.476209 3.817866 2.316431 6.373816 7.515465 0.000000 5.191193 6.093389 2.753360 4.293136 6.669973 6.839488 2.701997 0.000000 3.469358 1.838903 9.366555 6.258931 2.755490 2.833891 7.394039 6.807968 0.000000 6.933690 8.425063 1.477125 6.400607 9.096215 8.990510 4.318791 2.453483 9.081752 0.000000 7.645318 9.578313 2.487316 7.928285 10.392075 10.032042 5.847073 3.843919 10.115470 1.541600 0.000000 9.156068 10.923686 2.928225 8.722197 11.627179 11.406504 6.494809 4.981251 11.529451 2.532709 1.548971 0.000000 9.737496 11.191155 2.486852 8.410749 11.727731 11.870264 6.107002 5.109783 11.737737 2.931182 2.545933 1.547839 0.000000 5.435113 7.047811 2.395180 5.758189 7.839235 7.623223 4.027932 1.466305 7.612893 1.533938 2.569344 3.920161 4.331351 0.000000 9.109111 10.155746 1.476150 6.967972 10.540788 10.931252 4.652908 4.111518 10.792824 2.444317 2.932935 2.534083 1.539911 3.745042 0.000000 4.114316 4.727019 4.093016 3.748137 5.357109 5.520307 2.950685 1.367140 5.487374 3.758832 5.052792 6.288207 6.468990 2.511036 5.458556 0.000000 4.642522 4.134594 4.946386 2.399442 4.355206 5.160473 2.438665 2.459604 5.086216 4.882395 6.298952 7.396278 7.398555 3.839050 6.189039 1.452660 0.000000 2.757517 4.202808 5.027070 4.871730 5.233008 4.768193 4.380802 2.438744 4.779371 4.416219 5.419373 6.833626 7.236545 2.939474 6.448050 1.437350 2.474422 0.000000 2.820565 1.877623 6.928164 4.132301 2.802720 2.880954 4.876422 4.218928 2.903923 6.557551 7.738510 9.064796 9.313648 5.192456 8.293764 2.852021 2.443773 2.440780 0.000000 4.117159 2.789794 6.323182 2.735920 2.957296 3.950006 3.686665 3.736353 3.885409 6.173795 7.523397 8.704044 8.774106 4.992096 7.595359 2.481088 1.414424 2.827063 1.396933 0.000000 1.815316 2.911380 6.368578 5.014706 4.144092 3.452318 5.149158 3.707814 3.505240 5.800434 6.798362 8.220626 8.621994 4.333321 7.786935 2.460847 2.827895 1.394065 1.412683 2.434042 0.000000 6.111384 5.271295 4.750306 1.397286 5.106214 6.365733 1.268678 2.906748 6.251974 5.023546 6.543669 7.389333 7.148744 4.368480 5.762174 2.533195 1.469147 3.827279 3.782654 2.496567 4.296922 0.000000 7.221796 8.499221 2.113864 6.261186 9.101795 8.967239 4.211872 2.708454 9.364314 1.115969 2.181151 2.791259 3.306392 2.175563 2.682831 3.939701 4.916295 4.694133 6.666600 6.204770 6.015228 4.944380 0.000000 7.378625 9.534117 3.441298 8.358527 10.464411 9.810689 6.411866 4.195281 10.123093 2.182164 1.107599 2.197546 3.511424 2.849588 3.928239 5.249520 6.567972 5.394277 7.754130 7.689855 6.714502 6.978130 2.507758 0.000000 7.564427 9.660232 2.759932 8.247411 10.525231 10.184810 6.217141 4.108377 9.996337 2.169901 1.107867 2.187459 2.836727 2.767066 3.352938 5.236997 6.528924 5.476134 7.839165 7.704608 6.833356 6.857804 3.091685 1.789798 0.000000 9.424161 11.053892 3.365503 8.716745 11.713693 11.453156 6.519437 5.186390 11.822335 2.822991 2.183113 1.109689 2.183229 4.267223 2.827806 6.472243 7.503136 7.077191 9.216919 8.808455 8.435743 7.428912 2.623095 2.495549 3.097801 0.000000 9.772789 11.765315 3.921867 9.787224 12.548138 12.195213 7.570811 5.930193 12.295543 3.495735 2.191695 1.105352 2.194104 4.743924 3.498031 7.198500 8.375167 7.610651 9.921663 9.650290 8.987384 8.440307 3.812576 2.555452 2.505419 1.778784 0.000000 9.780531 11.348161 2.768112 8.744512 11.920312 12.095915 6.483114 5.375974 11.724199 3.361062 2.841433 2.186329 1.107007 4.530679 2.169827 6.687154 7.656138 7.370206 9.481141 8.998730 8.743227 7.475231 4.012665 3.861761 2.684280 3.096982 2.504217 0.000000 10.802927 12.173218 3.436764 9.124336 12.648907 12.850193 6.808009 6.080230 12.771997 3.922974 3.512198 2.198171 1.107118 5.378231 2.175441 7.446600 8.298139 8.273381 10.298479 9.693322 9.654034 7.924231 4.103369 4.362484 3.860130 2.495841 2.564136 1.786177 0.000000 5.391061 7.228195 2.674332 6.239435 8.081068 7.890336 4.587106 2.132203 7.523464 2.168717 2.778002 4.181147 4.474873 1.110665 4.062228 2.941419 4.271489 3.126782 5.413902 5.329232 4.464726 4.877427 3.092032 3.164014 2.512941 4.771510 4.859286 4.398121 5.574959 0.000000 4.953388 6.889674 3.361904 6.263437 7.841336 7.235175 4.749815 2.124828 7.526937 2.157888 2.816467 4.255091 4.990183 1.107560 4.577506 2.769480 4.168891 2.764795 5.110988 5.140668 4.088299 4.918579 2.489776 2.646443 3.116912 4.473159 4.967111 5.258251 6.004504 1.795100 0.000000 9.643707 10.462138 2.056036 6.918813 10.720048 11.370009 4.650421 4.595625 11.029522 3.354802 3.915342 3.508599 2.207193 4.450081 1.102033 5.869995 6.425921 6.956277 8.631350 7.825912 8.243331 5.823368 3.653727 4.958130 4.146286 3.859073 4.362979 2.492286 2.576046 4.635788 5.397174 0.000000 9.342213 10.219229 2.121266 6.827150 10.542452 10.918360 4.541407 4.275577 11.032858 2.711516 3.345446 2.826789 2.190847 4.067355 1.113077 5.589563 6.213745 6.651259 8.383120 7.618766 7.956154 5.683995 2.468235 4.152097 4.036813 2.667263 3.846598 3.096686 2.500951 4.635964 4.764966 1.802972 0.000000 6.108651 6.622715 2.365346 3.877833 6.975249 7.481705 1.896289 1.034610 7.385476 2.555108 4.066924 4.938075 4.798042 2.149530 3.571803 2.058133 2.621587 3.356290 4.787264 4.025083 4.515622 2.498988 2.691549 4.604036 4.398137 5.094906 5.965689 5.123853 5.678392 2.770509 2.975048 3.902281 3.670658 0.000000 2.845773 5.057857 4.912866 5.866731 6.221170 5.442290 5.084403 2.699218 5.456715 4.107895 4.840254 6.337411 6.894645 2.606993 6.325397 2.200498 3.473336 1.091481 3.420955 3.917827 2.146527 4.724655 4.507858 4.699639 4.809719 6.651357 7.001487 6.972825 7.959673 2.635202 2.200439 6.932574 6.606589 3.719763 0.000000 4.976464 2.855152 7.081025 2.360158 2.395479 4.125679 3.981074 4.631075 4.029391 7.054741 8.461717 9.566963 9.541845 5.967693 8.273257 3.475620 2.177910 3.921977 2.156625 1.095045 3.423072 2.712585 7.024694 8.672253 8.669609 9.632125 10.548879 9.788056 10.412087 6.322582 6.170463 8.411169 8.242314 4.746183 5.012499 0.000000 4.502445 2.362238 10.078758 6.492538 2.678725 3.403059 7.860702 7.561667 1.033865 9.893466 10.980277 12.362508 12.488635 8.454680 11.481879 6.244897 5.666906 5.678417 3.652572 4.405120 4.442216 6.682977 10.168590 11.039678 10.855792 12.656796 13.155318 12.463568 13.506263 8.360350 8.437656 11.646016 11.718509 8.049981 6.410586 4.307525 0.000000 3.158715 2.383694 9.824954 7.138077 3.566324 2.793022 8.131386 7.260170 1.032764 9.417273 10.339746 11.804482 12.122834 7.910989 11.274155 5.961318 5.758293 5.039258 3.442623 4.618787 3.725219 7.024657 9.717474 10.254773 10.192622 12.107908 12.509677 12.093961 13.179500 7.786607 7.705054 11.581263 11.530073 7.938619 5.555916 4.886124 1.731461 0.000000 7.751954 6.176397 6.162373 0.994119 5.484730 7.352130 2.368151 4.793437 7.205538 6.666361 8.201712 8.838889 8.392504 6.228609 6.892086 4.481255 3.248377 5.711484 5.122947 3.726040 5.962299 1.958681 6.477832 8.711712 8.558123 8.796585 9.923442 8.758834 9.010813 6.732766 6.821789 6.731276 6.692839 4.188559 6.657351 3.322109 7.389011 8.104086 0.000000 C13H17ClN2O5S 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 0 331.6674999999998 AuxInfo=1/0/N:12,13,11,15,20,18,14,10,17,21,16,19,22,1,9,8,4,7,5,6,3,2/E:(19,20)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:39ClSOOO1O1O1NNCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s2;s2;;;s2;s3;s10;s11;s12;s8s10;s3s13;s8;s16;s16;s2;s17s19;s1s18s19;s4s7s17;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s8;s18;s20;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4645111 0.1008892 0.0854632 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= 15225 NPrTT= 75977 LenC2= 12069 LenP2D= 36799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.20D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 253 253 253 253 253 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1847.03067140423 -1845.91566367068 1.115007733546 -1847.04315905152 -1.127495380839 -1847.54671822935 -0.503559177829 -1847.69328174573 -0.146563516382 -1847.75482096091 -0.061539215180 -1847.77777292241 -0.022951961494 -1847.78497230382 -0.007199381417 -1847.78562325552 -0.000650951700 -1847.78568781780 -0.000064562276 -1847.78570157458 -0.000013756783 -1847.78570471018 -0.000003135599 -1847.78584908782 -0.000144377640 -1847.78584901181 0.000000076008 -1847.78584930490 -0.000000293085 -1847.78584968498 -0.000000380081 -1847.78584982537 -0.000000140396 -1847.78584983552 -0.000000010142 -1847.78584983651 -0.000000000997 -1847.78584983666 -0.000000000151 -1847.78584983665 0.000000000010 -1847.78584983667 -0.000000000020 -1847.78584984 22 1.840879752915e+03 -8.562344756072e+03 2.768411821394e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679442077. IVT= 241552 IEndB= 241552 NGot= 4160749568 MDV= 3491258612 LenX= 3491258612 LenY= 3491185271 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= 36585 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 4160748904 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679212234. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 5.94D+02 1.50D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 2.75D+02 3.56D+00. 117 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 1.01D+00 1.14D-01. 117 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 1.44D-03 4.02D-03. 88 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 3.98D-07 3.86D-05. 14 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 2.74D-11 4.44D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 4.16D-15 9.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 573 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.734 15.110 230.165 -2.634 0.245 127.643 511.334 35.723 491.272 8.828 12.566 253.315 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2648.500S Wed May 3 09:30:38 2017 -100.72570 -88.31069 -18.81745 -18.77546 -18.77384 -18.76405 -18.76396 -14.03439 -14.02929 -10.04840 -10.00108 -9.98909 -9.96892 -9.96216 -9.95454 -9.95108 -9.94542 -9.94297 -9.93645 -9.91398 -9.91263 -9.90825 -9.20462 -7.90096 -7.03063 -7.01659 -7.01610 -5.92041 -5.91954 -5.91829 -1.02493 -0.98019 -0.94714 -0.94291 -0.88539 -0.88124 -0.83310 -0.81750 -0.78540 -0.74283 -0.73361 -0.71521 -0.70832 -0.65895 -0.62965 -0.61271 -0.59332 -0.58547 -0.55936 -0.55319 -0.52120 -0.50535 -0.49009 -0.47948 -0.46602 -0.45541 -0.45370 -0.44955 -0.43797 -0.43400 -0.42001 -0.41570 -0.41429 -0.40751 -0.40049 -0.39559 -0.39066 -0.38951 -0.37443 -0.36853 -0.35474 -0.34987 -0.34605 -0.33691 -0.32669 -0.31976 -0.30649 -0.30051 -0.29286 -0.29131 -0.28201 -0.27163 -0.26977 -0.25249 -0.24775 -0.24511 -0.24238 -0.23659 -0.23147 -0.21815 -0.20288 -0.10180 -0.08655 -0.06687 -0.04019 -0.03062 -0.01199 0.01033 0.02461 0.03411 0.04175 0.06194 0.06715 0.07437 0.08599 0.08894 0.09292 0.09789 0.10673 0.11075 0.12170 0.12590 0.13548 0.13928 0.14360 0.15404 0.15765 0.16502 0.17189 0.17827 0.18144 0.18636 0.18981 0.19641 0.20108 0.20690 0.21056 0.22181 0.23509 0.23884 0.24825 0.26179 0.26444 0.26659 0.27891 0.28497 0.29127 0.29209 0.30312 0.30794 0.31573 0.32058 0.32707 0.33658 0.34385 0.34631 0.35312 0.35642 0.36105 0.37381 0.38012 0.38189 0.39041 0.39723 0.40534 0.40901 0.41471 0.42940 0.43320 0.44286 0.44708 0.45071 0.45579 0.46567 0.48106 0.48507 0.49091 0.49841 0.50742 0.51828 0.52443 0.54132 0.55233 0.56881 0.57349 0.58869 0.59436 0.61112 0.62382 0.63162 0.64311 0.64918 0.66918 0.67719 0.69304 0.71113 0.71501 0.72896 0.75450 0.76929 0.77840 0.79013 0.79139 0.80081 0.82098 0.83764 0.84167 0.85363 0.85938 0.87494 0.88094 0.89451 0.91146 0.92529 0.93419 0.94069 0.94998 0.96135 0.97299 0.97794 0.98487 0.99857 1.02047 1.03815 1.06081 1.06812 1.08773 1.08914 1.09698 1.10892 1.12454 1.13908 1.14203 1.15992 1.17246 1.18161 1.19251 1.23770 1.25521 1.30608 1.34720 1.38584 1.40529 1.42683 1.46125 1.51609 1.57644 1.61289 1.71848 1.74770 5.04912 5.06065 5.09407 5.86815 5.89321 5.91263 7.36831 8.84252 22.23517 22.44204 22.46753 22.52907 22.56552 22.57313 22.59157 22.61997 22.64301 22.65165 22.67180 22.69747 22.77163 31.38168 31.52993 41.42674 41.45156 41.45814 41.52959 41.54080 191.61288 217.74667 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 Cl S O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.011641 0.935108 -0.282648 -0.431724 -0.546304 -0.514558 -0.301602 -0.397375 -0.708736 -0.010033 -0.407614 -0.426688 -0.375788 -0.428398 -0.299373 0.333759 0.099609 -0.292645 -0.041527 -0.306861 -0.116943 0.138810 0.206049 0.204212 0.207481 0.199893 0.225409 0.213943 0.203188 0.236051 0.212850 0.226683 0.182563 0.404661 0.272900 0.335687 0.341597 0.329316 0.390686 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 Cl S O O O O O N N C C C C C C C C C C C C C -0.011641 0.935108 -0.282648 -0.041039 -0.546304 -0.514558 -0.301602 0.007286 -0.037823 0.196016 0.004080 -0.001386 0.041343 0.020503 0.109874 0.333759 0.099609 -0.019745 -0.041527 0.028826 -0.116943 0.138810 0.00000 3.00110482e+00 -7.66661902e-01 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