Gaussian 09 GINC-KIMIK2150 CBGUSER 000002062 EM64L-G09RevD.01 10-Apr-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 382.35159999999973 0 1 AuxInfo=1/0/N:25,23,22,21,20,19,12,15,27,10,13,24,9,17,14,16,11,26,18,8,7,6,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.2,24.1/rA:42SSOOO1N2NN1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C2HHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s4s9;s9;s12;s3s11;s13s14;s2;s6s16;s1s2s6;s13;s16;s17;s20;s21s22;s19;s3;s5s7s24;s8s24;s10;s10;s12;s15;s19;s20;s21;s22;s23;s4;s25;s25;s25;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1670.inp" -scrdir="/scratch/" chk=000002062.chk nprocshared=12 mem=21GB #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 000002062 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 32 32 16 16 16 14 14 14 12 12 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R43 R44 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 9 9 9 10 10 11 12 12 13 13 14 15 16 16 17 19 19 20 20 21 21 22 22 23 24 24 25 25 25 10 18 16 18 14 25 11 37 26 17 18 26 41 42 27 10 11 12 28 29 14 13 30 15 19 15 31 17 20 21 24 32 22 33 23 34 23 35 36 26 27 38 39 40 1.8117 1.7504 1.7242 1.7105 1.3623 1.4263 1.3636 0.9706 1.2291 1.3873 1.3126 1.3767 1.0145 1.015 1.1606 1.5039 1.3894 1.3896 1.0977 1.0959 1.395 1.3947 1.0879 1.3949 1.4546 1.3951 1.088 1.3982 1.404 1.4117 1.3568 1.0881 1.3972 1.0858 1.3979 1.0863 1.3905 1.0869 1.0865 1.5035 1.4273 1.0946 1.0945 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 16 14 11 17 26 26 41 10 10 11 1 1 1 9 9 28 4 4 9 9 9 13 12 12 15 3 3 11 13 13 14 2 2 17 6 6 16 1 1 2 13 13 24 16 16 22 17 17 23 20 20 23 21 21 22 19 19 26 3 3 3 38 38 39 5 5 7 1 2 3 4 6 7 7 7 9 9 9 10 10 10 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 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 18 18 25 37 18 41 42 42 11 12 12 9 28 29 28 29 29 9 14 14 13 30 30 15 19 19 11 15 15 14 31 31 17 20 20 16 21 21 2 6 6 24 32 32 22 33 33 23 34 34 23 35 35 22 36 36 26 27 27 38 39 40 39 40 40 7 24 24 100.6058 89.6726 117.027 110.248 109.5691 123.9044 120.2866 115.8089 120.364 118.8587 120.7773 112.1671 108.3632 111.0512 108.7023 111.1134 105.135 120.566 119.821 119.613 119.6149 120.2696 120.1154 120.0028 120.0026 119.9946 120.5626 119.4472 119.9902 120.0018 120.4716 119.5266 109.0825 129.0386 121.8789 115.1727 126.1537 118.6736 122.3736 121.1233 116.5031 126.1494 113.3117 120.5377 118.2962 121.247 120.4568 119.7531 120.3212 119.9257 120.8626 119.4713 119.6662 120.5356 119.6286 119.8358 117.1928 121.4252 121.3743 110.6338 110.4852 108.2608 110.0807 108.6555 108.6618 122.4358 122.6151 114.949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A69 A70 8 8 27 27 24 24 1 1 -1 -2 180.113 estimate D2E/DX2|estimate D2E/DX2 179.8696 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 18 18 18 10 10 18 18 16 16 25 25 14 14 14 37 37 18 18 17 17 41 41 42 42 11 11 11 12 12 12 10 10 12 12 10 10 11 11 4 4 9 9 9 9 30 30 12 12 19 19 12 12 15 15 3 3 11 11 2 2 20 20 2 2 17 17 6 6 16 16 13 13 32 32 16 16 33 33 17 17 34 34 20 20 35 35 19 19 27 27 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 10 10 10 18 18 16 16 18 18 14 14 25 25 25 11 11 17 17 18 18 26 26 26 26 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 19 19 19 19 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 24 24 24 24 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 9 28 29 2 6 17 20 1 6 11 15 38 39 40 9 14 16 21 1 2 5 24 5 24 1 28 29 1 28 29 4 14 4 14 13 30 13 30 3 15 3 15 15 19 15 19 14 31 14 31 24 32 24 32 13 31 13 31 6 21 6 21 22 33 22 33 23 34 23 34 26 27 26 27 23 35 23 35 22 36 22 36 21 36 21 36 5 7 5 7 -179.9969 59.9991 -54.9957 179.9967 0.0016 0.0037 -179.9844 179.9991 -0.0057 -89.9978 90.0433 60.5706 -61.5917 179.529 -23.4348 156.5527 -0.0026 179.997 -179.999 0.0057 -179.9532 -0.0565 0.0542 179.951 90.0225 -150.1712 -34.9444 -90.0077 29.7986 145.0254 -0.0239 179.9885 -179.9931 0.0193 -179.99 0.0768 -0.0204 -179.9536 0.0463 -179.995 -179.9661 -0.0073 0.0095 -179.9852 179.9428 -0.052 0.0023 179.9114 179.997 -0.0939 88.8748 -91.5212 -91.1199 88.4841 179.9558 0.0458 -0.0033 -179.9133 -0.0014 179.999 179.9877 -0.0119 179.9928 -0.0031 0.0061 -179.9899 -179.985 -0.0034 0.0145 179.9961 -179.8696 -0.8692 0.5526 179.553 -0.0029 179.9993 179.9931 -0.0047 -0.0117 179.9966 -179.9934 0.015 0.0059 179.9975 -179.9963 -0.0047 -1.0966 179.0068 179.9024 0.0059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 252 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 42 42 42 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= 20100 NPrTT= 102085 LenC2= 14936 LenP2D= 44742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.76D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00260 0.00364 0.00630 0.00730 0.00863 0.01100 0.01675 0.01825 0.01845 0.01881 0.01915 0.01978 0.01983 0.02002 0.02016 0.02027 0.02053 0.02080 0.02082 0.02092 0.02153 0.02153 0.02157 0.02180 0.02190 0.02200 0.02208 0.02237 0.02273 0.02386 0.02635 0.02817 0.05059 0.06312 0.06573 0.07538 0.08380 0.10104 0.10739 0.11589 0.13837 0.14929 0.15368 0.15607 0.15993 0.16000 0.16000 0.16001 0.16009 0.16018 0.16038 0.16075 0.16146 0.16556 0.18651 0.21994 0.22642 0.22900 0.23125 0.23291 0.23759 0.23790 0.24485 0.24765 0.24845 0.24956 0.25004 0.25044 0.25063 0.25136 0.25239 0.26552 0.27755 0.27916 0.29661 0.31250 0.31635 0.32107 0.33113 0.33958 0.34016 0.34209 0.34299 0.34402 0.35027 0.35043 0.35178 0.35216 0.35252 0.35311 0.35501 0.37083 0.39253 0.40217 0.40990 0.41161 0.41300 0.42165 0.43839 0.44330 0.44616 0.45149 0.45240 0.45351 0.45771 0.46211 0.46711 0.46928 0.47569 0.49205 0.49508 0.51063 0.53003 0.55154 0.56035 0.60711 0.61821 0.90089 1.25120 RFO step: Lambda=-2.16114048D-08. 1 2 0.00059101 0.00000024 0.00000020 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 R43 R44 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 3.67498 3.42133 3.43930 3.49718 2.63813 2.79541 2.63923 1.89287 2.39609 2.66848 2.47797 2.61022 1.92724 1.92538 2.26912 2.84411 2.70559 2.65973 2.07642 2.08544 2.69867 2.69450 2.06522 2.69141 2.75274 2.66138 2.06965 2.70931 2.65926 2.67220 2.61186 2.08113 2.67192 2.06736 2.66251 2.06702 2.68475 2.06932 2.06908 2.87315 2.70239 2.07906 2.08972 2.07969 1.72903 1.50808 2.10157 1.92626 1.95521 2.13736 2.05949 2.08634 2.09699 2.08887 2.09479 1.93560 1.85474 1.80594 1.95534 1.98982 1.91213 2.11827 2.07127 2.09284 2.11080 2.06936 2.10273 2.05988 2.18142 2.04188 2.19417 2.01519 2.07237 2.13523 2.10286 2.04506 1.92562 2.23415 2.12339 2.00854 2.18514 2.08948 2.06222 2.19373 2.02723 2.29627 2.02538 1.96154 2.05698 2.12251 2.10369 2.07369 2.08381 2.12569 2.11233 2.08120 2.08965 2.11048 2.08717 2.08553 2.04219 2.18327 2.05772 1.94058 1.93198 1.81766 1.91481 1.93747 1.91971 2.13791 2.12301 2.02227 3.19909 3.15393 -2.64324 1.51084 -0.50278 -2.93927 0.20713 -0.01182 3.13532 -3.12798 0.00927 -0.63847 2.56214 1.25074 -0.88230 -2.94474 -0.43703 2.74796 -0.00634 -3.14137 3.13323 -0.00365 3.14041 -0.00176 -0.00002 3.14100 1.11540 -3.09855 -0.91446 -2.10268 -0.03345 2.15065 -0.06090 3.03677 -3.12574 -0.02807 -3.03093 0.08483 0.03427 -3.13315 0.02384 3.10467 -3.07500 0.00583 -0.01783 3.12655 -3.13309 0.01128 -0.00492 -3.13612 3.13411 0.00291 -0.00260 3.13913 -3.14143 0.00030 3.09763 -0.05403 0.01068 -3.14098 0.01319 -3.13458 -3.13354 0.00187 3.13335 -0.00628 -0.00213 3.14143 3.13424 -0.00681 -0.00050 -3.14156 3.14051 -0.00253 -0.00122 3.13893 0.00109 -3.13975 3.14074 -0.00010 -0.00051 3.14126 3.14053 -0.00089 0.00022 -3.14155 3.14105 -0.00071 -0.00386 3.13831 3.13907 -0.00195 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00008 -0.00003 0.00001 0.00000 0.00004 0.00003 0.00001 -0.00005 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00003 -0.00001 0.00004 0.00000 0.00002 0.00003 -0.00002 -0.00001 -0.00005 0.00003 0.00002 0.00000 0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00005 0.00005 -0.00002 -0.00004 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00003 -0.00004 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00003 -0.00006 -0.00003 0.00004 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00006 0.00004 0.00005 0.00000 0.00005 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00009 0.00000 -0.00001 0.00004 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00004 0.00001 0.00003 0.00000 0.00004 -0.00004 -0.00004 -0.00001 -0.00006 0.00005 0.00004 0.00000 -0.00002 -0.00002 0.00004 0.00000 -0.00002 0.00002 0.00005 -0.00010 0.00006 0.00005 -0.00003 -0.00002 -0.00003 0.00011 -0.00008 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00001 -0.00007 0.00001 0.00006 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00005 0.00003 -0.00007 -0.00003 0.00001 0.00007 -0.00001 0.00001 -0.00002 0.00001 0.00013 0.00009 -0.00006 -0.00010 -0.00007 0.00079 0.00070 -0.00011 -0.00006 0.00004 0.00012 -0.00003 -0.00005 -0.00139 -0.00137 -0.00130 0.00010 0.00008 0.00001 0.00004 -0.00001 -0.00010 -0.00012 0.00004 -0.00002 0.00014 0.00004 0.00004 0.00012 0.00013 0.00013 0.00020 0.00021 0.00023 0.00012 0.00014 -0.00008 -0.00002 0.00001 0.00007 -0.00019 -0.00017 -0.00021 -0.00019 -0.00011 -0.00015 -0.00017 -0.00021 0.00006 0.00007 0.00009 0.00011 -0.00044 -0.00047 -0.00048 -0.00052 0.00011 0.00010 0.00009 0.00007 0.00008 0.00005 0.00004 0.00001 -0.00007 -0.00004 -0.00001 0.00001 -0.00004 -0.00003 0.00000 0.00001 0.00011 0.00002 0.00014 0.00006 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00016 -0.00001 0.00024 0.00007 3.67508 3.42126 3.43927 3.49718 2.63814 2.79543 2.63929 1.89280 2.39609 2.66846 2.47803 2.61021 1.92724 1.92537 2.26914 2.84406 2.70556 2.65977 2.07643 2.08545 2.69867 2.69447 2.06523 2.69135 2.75278 2.66143 2.06965 2.70936 2.65925 2.67220 2.61183 2.08113 2.67192 2.06737 2.66251 2.06703 2.68477 2.06932 2.06908 2.87324 2.70240 2.07905 2.08976 2.07968 1.72900 1.50810 2.10158 1.92627 1.95520 2.13732 2.05950 2.08636 2.09699 2.08891 2.09476 1.93557 1.85473 1.80588 1.95539 1.98985 1.91214 2.11825 2.07124 2.09288 2.11080 2.06934 2.10276 2.05993 2.18132 2.04194 2.19422 2.01516 2.07235 2.13520 2.10297 2.04497 1.92562 2.23417 2.12338 2.00854 2.18515 2.08948 2.06226 2.19370 2.02721 2.29620 2.02539 1.96159 2.05701 2.12248 2.10370 2.07370 2.08380 2.12568 2.11232 2.08122 2.08965 2.11048 2.08718 2.08552 2.04219 2.18332 2.05767 1.94061 1.93191 1.81763 1.91481 1.93753 1.91970 2.13792 2.12298 2.02228 3.19921 3.15402 -2.64330 1.51074 -0.50285 -2.93848 0.20783 -0.01193 3.13526 -3.12793 0.00939 -0.63850 2.56208 1.24935 -0.88367 -2.94604 -0.43694 2.74803 -0.00634 -3.14133 3.13322 -0.00374 3.14028 -0.00172 -0.00004 3.14114 1.11544 -3.09851 -0.91434 -2.10255 -0.03332 2.15085 -0.06069 3.03700 -3.12562 -0.02794 -3.03101 0.08481 0.03428 -3.13308 0.02365 3.10450 -3.07521 0.00564 -0.01793 3.12640 -3.13326 0.01107 -0.00487 -3.13605 3.13421 0.00303 -0.00304 3.13866 3.14127 -0.00022 3.09775 -0.05393 0.01077 -3.14091 0.01328 -3.13453 -3.13350 0.00188 3.13328 -0.00632 -0.00214 3.14144 3.13421 -0.00684 -0.00050 -3.14155 3.14062 -0.00251 -0.00108 3.13898 0.00110 -3.13973 3.14072 -0.00010 -0.00052 3.14125 3.14052 -0.00090 0.00022 -3.14155 3.14104 -0.00072 -0.00370 3.13830 3.13931 -0.00188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.002708 0.000591 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.311653e-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 R43 R44 1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 9 9 9 10 10 11 12 12 13 13 14 15 16 16 17 19 19 20 20 21 21 22 22 23 24 24 25 25 25 10 18 16 18 14 25 11 37 26 17 18 26 41 42 27 10 11 12 28 29 14 13 30 15 19 15 31 17 20 21 24 32 22 33 23 34 23 35 36 26 27 38 39 40 1.9447 1.8105 1.82 1.8506 1.396 1.4793 1.3966 1.0017 1.268 1.4121 1.3113 1.3813 1.0199 1.0189 1.2008 1.505 1.4317 1.4075 1.0988 1.1036 1.4281 1.4259 1.0929 1.4242 1.4567 1.4083 1.0952 1.4337 1.4072 1.4141 1.3821 1.1013 1.4139 1.094 1.4089 1.0938 1.4207 1.095 1.0949 1.5204 1.43 1.1002 1.1058 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 16 14 11 17 26 26 41 10 10 11 1 1 1 9 9 28 4 4 9 9 9 13 12 12 15 3 3 11 13 13 14 2 2 17 6 6 16 1 1 2 13 13 24 16 16 22 17 17 23 20 20 23 21 21 22 19 19 26 3 3 3 38 38 39 5 5 7 1 2 3 4 6 7 7 7 9 9 9 10 10 10 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 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 18 18 25 37 18 41 42 42 11 12 12 9 28 29 28 29 29 9 14 14 13 30 30 15 19 19 11 15 15 14 31 31 17 20 20 16 21 21 2 6 6 24 32 32 22 33 33 23 34 34 23 35 35 22 36 36 26 27 27 38 39 40 39 40 40 7 24 24 99.0659 86.4066 120.4112 110.3667 112.0252 122.4618 117.9998 119.5383 120.1484 119.6834 120.0227 110.9019 106.2686 103.4725 112.0327 114.008 109.5573 121.3677 118.6749 119.9108 120.9399 118.5656 120.4778 118.0224 124.9863 116.991 125.7167 115.462 118.7379 122.3395 120.4847 117.1732 110.3302 128.0075 121.6616 115.0808 125.1995 119.7186 118.1566 125.6914 116.1515 131.5666 116.0457 112.3877 117.8565 121.6106 120.5328 118.8137 119.3934 121.7928 121.0278 119.2439 119.7283 120.9217 119.5862 119.4921 117.0089 125.0921 117.8989 111.1868 110.6941 104.1444 109.7104 111.0086 109.9913 122.4933 121.6393 115.8674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A69 8 27 24 1 -1 183.2941 -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 18 18 18 10 10 18 18 16 16 25 25 14 14 14 37 37 18 18 17 17 41 41 42 42 11 11 11 12 12 12 10 10 12 12 10 10 11 11 4 4 9 9 9 9 30 30 12 12 19 19 12 12 15 15 3 3 11 11 2 2 20 20 2 2 17 17 6 6 16 16 13 13 32 32 16 16 33 33 17 17 34 34 20 20 35 35 19 19 27 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 10 10 10 18 18 16 16 18 18 14 14 25 25 25 11 11 17 17 18 18 26 26 26 26 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 19 19 19 19 15 15 15 15 17 17 17 17 20 20 20 20 21 21 21 21 24 24 24 24 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 9 28 29 2 6 17 20 1 6 11 15 38 39 40 9 14 16 21 1 2 5 24 5 24 1 28 29 1 28 29 4 14 4 14 13 30 13 30 3 15 3 15 15 19 15 19 14 31 14 31 24 32 24 32 13 31 13 31 6 21 6 21 22 33 22 33 23 34 23 34 26 27 26 27 23 35 23 35 22 36 22 36 21 36 21 36 5 7 5 -151.4462 86.5645 -28.8074 -168.4078 11.8675 -0.6774 179.6408 -179.2198 0.5312 -36.5814 146.7996 71.6619 -50.5519 -168.7212 -25.0402 157.4463 -0.3634 -179.9871 179.5207 -0.2089 179.9321 -0.101 -0.001 179.966 63.9077 -177.534 -52.3945 -120.4747 -1.9164 123.2231 -3.4892 173.9941 -179.0918 -1.6086 -173.6595 4.8604 1.9637 -179.5164 1.3661 177.8845 -176.1847 0.3338 -1.0215 179.1379 -179.5131 0.6463 -0.2821 -179.6865 179.5714 0.167 -0.1488 179.8591 180.0091 0.017 177.4813 -3.0956 0.6117 -179.9652 0.7558 -179.5982 -179.5387 0.1073 179.5275 -0.36 -0.122 179.9904 179.5788 -0.3902 -0.0289 -179.9979 179.9379 -0.1449 -0.0697 179.8474 0.0623 -179.8943 179.9511 -0.0056 -0.0293 179.9807 179.9389 -0.051 0.0127 -179.9974 179.9691 -0.0409 -0.2211 179.8117 179.8557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 382.35159999999973 AuxInfo=1/0/N:25,23,22,21,20,19,12,15,27,10,13,24,9,17,14,16,11,26,18,8,7,6,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.2,24.1/rA:42SSOOO1N2NN1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C2HHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s4s9;s9;s12;s3s11;s13s14;s2;s6s16;s1s2s6;s13;s16;s17;s20;s21s22;s19;s3;s5s7s24;s8s24;s10;s10;s12;s15;s19;s20;s21;s22;s23;s4;s25;s25;s25;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.032420 0.000000 5.765739 8.623888 0.000000 3.673145 6.210354 2.765843 0.000000 8.254914 10.841737 7.392238 8.391029 0.000000 2.676124 2.579203 7.522168 4.992026 9.820919 0.000000 8.252162 10.670606 7.931667 8.890237 2.285021 10.191621 0.000000 5.647668 8.103672 5.888115 6.449549 4.781620 8.088183 3.561376 0.000000 2.756775 5.696118 3.655846 2.390965 6.442088 4.342701 6.985133 4.963569 0.000000 1.811683 4.404631 4.905530 2.845690 7.499732 2.839326 7.982679 5.891486 1.503871 0.000000 3.550253 6.444091 2.394678 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0.50847 0.16009 0.50830 0.19367 0.51756 0.21936 0.51369 0.21453 0.50908 0.19446 0.51790 0.23209 0.51643 0.22632 0.51871 0.24272 0.51886 0.24193 0.48974 0.12958 0.51790 0.25261 0.51906 0.26381 0.51674 0.24633 0.49150 0.16300 0.48990 0.16946 -2.1888 1.5444 1.5392 3.0895 -138.3514 -168.9330 -176.6976 1.9345 13.3793 -0.8871 22.9759 -7.6056 -15.3703 1.9345 13.3793 -0.8871 -28.5093 52.1061 -91.8227 110.8938 88.0087 72.3450 -33.0247 -22.2325 51.3898 23.1073 -15854.2610 -3557.1352 -1508.2131 46.6012 854.9141 401.1616 -58.7853 177.7141 1.2685 -3258.8035 -3315.9104 -868.3751 353.8579 341.6943 -102.5141 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 0 0 382.35159999999973 AuxInfo=1/0/N:25,23,22,21,20,19,12,15,27,10,13,24,9,17,14,16,11,26,18,8,7,6,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.2,24.1/rA:42SSOOO1N2NN1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C2HHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s4s9;s9;s12;s3s11;s13s14;s2;s6s16;s1s2s6;s13;s16;s17;s20;s21s22;s19;s3;s5s7s24;s8s24;s10;s10;s12;s15;s19;s20;s21;s22;s23;s4;s25;s25;s25;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.140834 0.000000 5.694932 8.348213 0.000000 3.206848 5.529107 2.914788 0.000000 9.106425 12.188303 7.081315 8.459373 0.000000 2.787027 2.698782 7.104610 4.275094 10.805644 0.000000 9.120909 11.998992 8.504952 9.211588 2.323215 10.664823 0.000000 6.319522 8.886995 7.679283 7.250059 4.800868 7.599464 3.473989 0.000000 2.852282 5.856443 3.791538 2.466196 6.642084 4.382033 6.991278 4.786212 0.000000 1.944718 4.629313 5.052816 2.917634 7.821676 3.020734 7.821201 5.060989 1.505040 0.000000 3.371820 6.207559 2.513166 1.396623 7.075015 4.835537 7.829343 6.048459 1.431738 2.545487 0.000000 3.928729 6.976146 4.239287 3.742936 5.323661 5.527857 5.584283 3.604647 1.407471 2.518753 2.459138 0.000000 5.124400 8.230278 3.707056 4.253392 4.254783 6.803716 5.037736 4.048297 2.465296 3.835649 2.857285 1.425867 0.000000 4.704114 7.582473 1.396037 2.429816 6.322415 6.249856 7.465397 6.338262 2.475556 3.852129 1.428073 2.848340 2.481496 0.000000 5.407540 8.460117 2.371253 3.708532 4.915551 7.073969 6.153043 5.472529 2.819162 4.320390 2.440659 2.443300 1.424234 1.408342 0.000000 4.284680 1.819999 9.070658 6.157467 13.018297 2.401231 12.774117 9.566333 6.578353 5.223848 6.929483 7.732147 9.023341 8.339856 9.254878 0.000000 4.014800 2.679745 8.350225 5.482171 12.183266 1.412097 11.967785 8.813252 5.790863 4.424862 6.180615 6.928077 8.207726 7.582874 8.456977 1.433706 0.000000 1.810492 1.850629 6.892464 4.063592 10.598652 1.311287 10.482750 7.441013 4.152749 2.858213 4.599432 5.307400 6.580361 6.017822 6.844268 2.512972 2.258826 0.000000 6.381730 9.481346 4.820011 5.706384 2.817306 8.068715 3.699783 3.628010 3.830332 5.072859 4.311166 2.556738 1.456688 3.774655 2.456331 10.288700 9.463004 7.853906 0.000000 5.671667 2.906334 10.368472 7.455375 14.404669 3.716472 14.108888 10.848016 7.975732 6.614705 8.294116 9.127198 10.421876 9.694646 10.639906 1.407219 2.480684 3.917163 11.683383 0.000000 5.280867 4.033470 9.095701 6.330422 12.879706 2.509108 12.633112 9.502146 6.660918 5.339187 7.029221 7.746507 8.991250 8.377923 9.235377 2.462762 1.414069 3.607603 10.210951 2.873530 0.000000 6.607587 4.167895 10.957706 8.078159 14.978072 4.227559 14.657594 11.394521 8.606016 7.234946 8.922822 9.741282 11.028270 10.307537 11.247593 2.416370 2.820597 4.798512 12.276139 1.413922 2.461856 0.000000 6.444818 4.608374 10.383071 7.588164 14.273920 3.762388 13.975257 10.783163 8.033509 6.693105 8.367926 9.130154 10.386251 9.719333 10.615523 2.803895 2.430057 4.676631 11.607950 2.467479 1.408941 1.420710 0.000000 6.916578 9.918343 6.169089 6.755863 2.437598 8.529713 2.460087 2.629683 4.595298 5.579617 5.370626 3.194107 2.589193 5.048119 3.798132 10.706227 9.888093 8.330005 1.382138 12.078841 10.610412 12.656303 11.987008 0.000000 5.677466 7.984748 1.479268 2.849535 8.410891 7.088380 9.794129 8.757539 4.480684 5.500738 3.076993 5.218840 4.919127 2.495572 3.677403 8.771678 8.221193 6.762493 6.110390 9.998435 9.032795 10.657108 10.221256 7.431118 0.000000 8.411349 11.416637 7.206787 8.146054 1.267959 10.043751 1.381270 3.574588 6.081072 7.099282 6.750540 4.691371 3.900187 6.240991 4.885262 12.219612 11.396061 9.846361 2.475995 13.588535 12.090780 14.155945 13.466646 1.520403 8.514926 0.000000 6.430765 9.244992 6.876473 6.868211 3.693287 7.894192 2.792254 1.200764 4.475707 5.102046 5.561076 3.125390 3.171776 5.602230 4.570257 9.982612 9.191913 7.713188 2.495578 11.316916 9.903659 11.881716 11.239609 1.430045 8.040721 2.528115 0.000000 2.487269 4.906480 5.934045 4.003515 7.656305 3.356272 7.338722 4.293838 2.170999 1.098793 3.469888 2.622458 4.043910 4.642789 4.838273 5.455171 4.665344 3.244006 5.056973 6.806204 5.522775 7.397228 6.847424 5.287787 6.497596 6.789807 4.554436 0.000000 2.449446 4.528328 5.243022 2.866196 8.522639 2.388161 8.568173 5.822131 2.198757 1.103565 2.858568 3.300025 4.510363 4.195729 4.833162 4.758217 3.747657 2.677939 5.777517 6.101601 4.488687 6.557776 5.878256 6.331030 5.627403 7.834167 5.879398 1.799175 0.000000 4.127835 7.023400 5.331926 4.617982 5.329387 5.600829 5.125383 2.632145 2.155537 2.699522 3.441080 1.092868 2.192759 3.941059 3.443090 7.747954 6.954707 5.401777 2.826656 9.118195 7.751188 9.717744 9.111470 2.960910 6.290867 4.471910 2.421874 2.335562 3.532928 0.000000 6.456485 9.498992 2.525650 4.569738 4.576366 8.137380 6.180993 6.101856 3.914121 5.414857 3.419361 3.445603 2.193302 2.142830 1.095212 10.308405 9.510019 7.908753 2.664614 11.687124 10.263323 12.287361 11.640784 4.040085 3.881940 4.829427 5.073677 5.917012 5.899306 4.365672 0.000000 7.243016 10.368748 4.789312 6.212306 2.317633 8.965685 3.885328 4.598787 4.642940 5.990796 4.851006 3.501565 2.177974 4.009944 2.601714 11.194848 10.364616 8.746995 1.101288 12.593158 11.100018 13.184380 12.502585 2.069448 6.125669 2.514636 3.416559 6.076650 6.646036 3.904168 2.332090 0.000000 6.184520 3.141755 11.020313 8.120972 15.096770 4.589881 14.786681 11.515582 8.684128 7.349046 8.980657 9.831998 11.122270 10.370612 11.329435 2.188823 3.478711 4.543606 12.381837 1.094002 3.967495 2.183505 3.459100 12.771807 10.558031 14.277628 12.000308 7.536302 6.939877 9.818817 12.370351 13.289396 0.000000 5.514690 4.845832 8.795326 6.189135 12.409264 2.772187 12.187758 9.161405 6.415275 5.182603 6.792411 7.431250 8.620661 8.074525 8.871518 3.452003 2.171251 4.042858 9.798193 3.967247 1.093822 3.462473 2.192133 10.193538 8.868971 11.641172 9.524062 5.351352 4.223326 7.442665 9.871568 10.664365 5.061238 0.000000 7.661559 5.068917 11.996483 9.123033 16.064905 5.322403 15.713468 12.424281 9.700262 8.328320 9.999844 10.834623 12.123273 11.378375 12.334790 3.410534 3.915562 5.857735 13.368851 2.170497 3.447869 1.095039 2.181849 13.736306 11.651289 15.232787 12.940559 8.473729 7.649923 10.798468 13.370513 14.278858 2.504701 4.362935 0.000000 7.414728 5.702230 11.060737 8.350238 14.894467 4.668011 14.578944 11.424361 8.794271 7.489188 9.116987 9.854095 11.080993 10.428038 11.306469 3.898685 3.423973 5.682646 12.274030 3.451665 2.169621 2.179184 1.094907 12.636159 10.942898 14.090549 11.888827 7.617772 6.606935 9.824886 12.310633 13.155836 4.353418 2.525911 2.502755 0.000000 2.348515 4.530522 3.860854 1.001665 8.960519 3.458527 9.503189 7.234203 2.549248 2.498859 1.981826 3.934272 4.712483 3.245304 4.404409 5.233017 4.660305 3.107118 6.160739 6.549581 5.635419 7.254182 6.863536 7.080189 3.679761 8.530204 7.005365 3.582587 2.447342 4.642864 5.344774 6.785433 7.182707 5.627471 8.303020 7.696962 0.000000 5.347627 7.370204 2.138931 2.347373 9.121084 6.399027 10.361262 9.022144 4.451442 5.227793 3.036860 5.419704 5.363032 2.898188 4.246751 8.005455 7.436723 6.176000 6.667667 9.178459 8.182196 9.773260 9.324946 7.941701 1.100192 9.124858 8.410369 6.289559 5.163876 6.453904 4.626497 6.807094 9.762843 8.029025 10.744414 10.018968 3.134552 0.000000 5.304733 7.621614 2.137108 2.989824 8.440441 7.065261 9.740685 8.631111 4.450451 5.429162 3.171436 5.176521 4.951867 2.752540 3.838982 8.613351 8.213760 6.540824 6.131387 9.853337 9.165806 10.642180 10.333222 7.398258 1.105834 8.497439 7.952457 6.394029 5.721697 6.201277 4.108361 6.199318 10.323932 9.114807 11.635697 11.135568 3.613908 1.803870 0.000000 6.769949 8.999330 2.048178 3.906976 8.814786 8.121820 10.386373 9.630227 5.514253 6.579462 4.117006 6.150751 5.678923 3.336884 4.331692 9.759285 9.213505 7.823884 6.740645 10.947949 9.975282 11.578335 11.134672 8.100921 1.100526 9.061707 8.837760 7.567139 6.676058 7.236783 4.277616 6.592625 11.494489 9.787976 12.548768 11.821401 4.745086 1.813763 1.807251 0.000000 8.788492 11.539645 8.809853 9.192659 3.245900 10.237012 1.019850 2.766210 6.853893 7.505983 7.843999 5.470970 5.185941 7.664710 6.439032 12.280058 11.494835 10.067496 4.009723 13.583752 12.148271 14.121271 13.458242 2.641228 10.058757 2.111917 2.410438 6.901293 8.257826 4.832298 6.630192 4.438951 14.252264 11.726552 15.158991 14.058092 9.385825 10.547351 9.974820 10.736104 0.000000 10.122079 13.008896 9.268493 10.142067 2.546416 11.680944 1.018865 4.441093 7.968258 8.831261 8.752052 6.561186 5.924914 8.301843 6.950945 13.792641 12.983186 11.499015 4.529393 15.126224 13.635500 15.670002 14.977423 3.392275 10.574712 2.065765 3.810371 8.357264 9.571022 6.137377 6.861755 4.530637 15.801954 13.173781 16.724135 15.567863 10.466670 11.188827 10.530024 11.105243 1.761458 0.000000 0.2789740 0.0627528 0.0551298 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= 289 289 289 289 289 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 20100 NPrTT= 102085 LenC2= 14755 LenP2D= 44052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.17D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 288 288 289 289 289 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1916.88349635280 -1915.92656093606 0.956935416747 -1916.93250649859 -1.005945562538 -1917.29950912717 -0.367002628578 -1917.28498730042 0.014521826754 -1917.37151649617 -0.086529195751 -1917.39534099852 -0.023824502348 -1917.39603706362 -0.000696065105 -1917.39618588257 -0.000148818952 -1917.39620900098 -0.000023118409 -1917.39633886436 -0.000129863382 -1917.39633178613 0.000007078232 -1917.39634010640 -0.000008320265 -1917.39634016140 -0.000000054997 -1917.39634027839 -0.000000116997 -1917.39634028631 -0.000000007920 -1917.39634028728 -0.000000000964 -1917.39634028729 -0.000000000013 -1917.39634028728 0.000000000007 -1917.39634029 19 1.912035329925e+03 -9.500811857563e+03 3.174463260780e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1270579979. IVT= 323890 IEndB= 323890 NGot= 2818572288 MDV= 1563919658 LenX= 1563919658 LenY= 1563819361 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= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.61127147e-01 6.07603730e-01 6.05553893e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 8 8 8 7 7 7 6 6 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 0.016393391 0.000593238 0.041326009 -0.002507921 0.015426956 0.077499954 0.006906548 -0.027384333 -0.022637214 0.000095145 -0.030755335 0.003788193 0.010947827 0.003393072 -0.048999506 0.002730135 -0.004242450 -0.018661256 0.003448697 0.005692993 0.009849923 -0.018410366 -0.006200800 0.078739327 -0.020049176 0.018080277 0.001616193 0.008695314 -0.002387585 -0.037796127 0.001333579 0.005223264 0.001588042 0.002436723 0.008086816 -0.001496932 0.000053088 0.003752690 0.005685289 0.006795726 0.006969621 -0.000743397 0.006128679 -0.003454927 -0.001374682 -0.033235891 0.007224278 -0.003880780 -0.009370948 -0.003364605 -0.030307787 0.023508778 -0.012780336 -0.033061256 0.001357284 -0.001587879 -0.008362753 0.002787539 0.000938792 0.008317753 0.003320590 -0.002164103 -0.007295799 -0.012731025 0.005736234 0.014195370 0.006412898 -0.004763448 -0.016797175 -0.000985751 0.000311342 -0.005579727 0.001215055 -0.006351791 0.015539267 -0.002635539 0.003921470 0.041917687 0.017665212 0.006034685 -0.070672447 -0.002990699 0.002565248 -0.000154965 -0.007103884 -0.002579740 0.000502048 -0.001976124 0.004253041 -0.000004378 0.003793797 -0.002989441 0.000601854 0.009832861 0.009531819 -0.005106576 -0.002081640 0.001520885 0.005327975 0.004393740 -0.001775954 -0.003858731 -0.005304025 0.001562153 0.001517526 -0.003022541 -0.000202719 -0.004873844 -0.017051751 0.002807985 0.005762105 -0.006051256 0.001003257 0.006687291 0.006021850 0.005411234 0.006148083 0.001048157 -0.004716753 -0.002847516 -0.004254934 -0.003916237 0.004223193 0.002440858 0.001577085 -0.006320232 0.078739327 0.016945562 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1917.45534722334 -1917.45538176002 -0.000034536677 -1917.45538161210 0.000000147917 -1917.45538199454 -0.000000382433 -1917.45538204815 -0.000000053614 -1917.45538206370 -0.000000015548 -1917.45538206423 -0.000000000533 -1917.45538206429 -0.000000000062 -1917.45538206426 0.000000000033 -1917.45538206 9 1.909940998751e+03 -9.400577196534e+03 3.125513216146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1270579979. IVT= 323890 IEndB= 323890 NGot= 2818572288 MDV= 1563919658 LenX= 1563919658 LenY= 1563819361 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= 50086 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.140860 -88.135311 -18.811488 -18.796376 -18.741050 -14.033627 -14.030698 -14.028185 -10.020060 -10.010991 -9.994672 -9.983032 -9.965706 -9.963360 -9.963348 -9.961628 -9.956320 -9.947306 -9.946371 -9.944895 -9.939752 -9.935738 -9.929086 -9.928749 -9.927724 -9.926606 -9.926140 -7.741832 -7.736076 -5.763896 -5.759809 -5.759296 -5.753683 -5.752538 -5.746080 -0.995475 -0.967520 -0.954760 -0.917058 -0.852955 -0.835646 -0.809365 -0.798482 -0.769769 -0.755831 -0.748637 -0.719587 -0.701530 -0.692954 -0.676997 -0.645453 -0.631488 -0.621245 -0.575621 -0.568504 -0.562704 -0.560879 -0.550428 -0.528751 -0.515074 -0.508745 -0.486860 -0.474202 -0.459303 -0.455988 -0.452652 -0.448245 -0.425554 -0.417599 -0.413753 -0.411279 -0.408694 -0.400861 -0.394819 -0.387777 -0.386478 -0.374417 -0.373467 -0.371280 -0.368934 -0.357323 -0.346456 -0.342542 -0.338232 -0.335847 -0.330760 -0.327556 -0.321869 -0.321504 -0.315154 -0.308660 -0.302718 -0.287916 -0.270748 -0.267033 -0.263223 -0.253934 -0.236943 -0.230011 -0.223064 -0.220130 -0.216618 -0.202283 -0.115722 -0.086364 -0.072875 -0.057113 -0.050722 -0.035145 -0.033620 -0.026005 -0.024293 -0.017432 -0.009710 0.020355 0.050054 0.050940 0.061990 0.081215 0.083500 0.087828 0.090992 0.099469 0.100682 0.106152 0.115454 0.117438 0.118661 0.126888 0.133555 0.140220 0.144675 0.151998 0.156654 0.167736 0.175371 0.178241 0.183844 0.190299 0.195012 0.196586 0.200911 0.211109 0.221740 0.225243 0.230948 0.235326 0.241121 0.243984 0.248468 0.252153 0.254398 0.258642 0.266329 0.273572 0.281336 0.287416 0.291161 0.293090 0.295697 0.304911 0.313298 0.315051 0.317138 0.319905 0.323574 0.325878 0.334922 0.339792 0.340884 0.349412 0.351711 0.358238 0.361296 0.362586 0.368004 0.370829 0.381686 0.384377 0.387707 0.390980 0.396982 0.398774 0.401595 0.405123 0.406303 0.409909 0.415964 0.424242 0.430518 0.432260 0.442426 0.452715 0.460441 0.465597 0.468764 0.479665 0.485564 0.497948 0.505310 0.516888 0.519421 0.525807 0.530768 0.535719 0.542116 0.549904 0.562674 0.568375 0.572439 0.580427 0.591360 0.601259 0.606366 0.607688 0.614365 0.623669 0.628176 0.639189 0.642710 0.661630 0.674085 0.688553 0.700036 0.709790 0.717507 0.736358 0.743629 0.770117 0.776643 0.781258 0.788942 0.791113 0.811444 0.828665 0.836285 0.842637 0.847271 0.852112 0.869348 0.882329 0.904693 0.916839 0.935688 0.945021 0.957790 0.964683 0.969868 0.974165 0.981413 0.988843 0.998425 1.027174 1.048493 1.053101 1.062203 1.077262 1.087700 1.092141 1.107453 1.108904 1.118891 1.124475 1.144508 1.165220 1.178277 1.193170 1.204205 1.216990 1.258440 1.291481 1.317012 1.322874 1.362523 1.395688 1.414451 1.429975 1.461526 1.686928 1.717318 1.754272 5.068071 5.080787 5.112445 5.128640 5.185347 5.234096 7.428505 7.521034 22.255150 22.277141 22.428719 22.440262 22.507969 22.514319 22.515640 22.551073 22.551470 22.575954 22.611424 22.623883 22.637306 22.643882 22.665007 22.721338 22.749498 22.751045 22.789277 31.447609 31.489486 31.523033 41.508072 41.546894 41.553486 191.688381 191.793503 121.095859 121.095905 29.116321 29.116923 29.117722 22.045406 22.045705 22.047864 15.957944 15.954966 15.955028 15.955460 15.954463 15.953438 15.946879 15.955815 15.954037 15.954074 15.958609 15.953316 15.954078 15.955375 15.956370 15.954828 15.952649 15.956270 15.952906 18.392921 18.393196 17.454992 17.459981 17.453155 17.462057 17.472001 17.472232 2.517033 2.598410 2.474721 1.861870 2.167954 2.173394 1.581526 1.599082 1.773153 1.876484 1.887989 1.763405 1.768763 1.774352 1.813520 1.749143 1.687236 1.675959 1.708768 1.546514 1.760762 1.609372 1.670572 1.614991 1.495504 1.533455 1.597292 1.464915 1.637843 1.399240 1.591802 1.380754 1.477515 1.282440 1.318625 1.284409 1.310615 1.255418 1.291740 1.344421 1.442534 1.556754 1.498156 1.721178 1.420888 2.155650 1.516425 1.549141 1.658871 1.355721 1.436456 1.735659 1.802708 1.662796 1.940379 1.678539 1.605284 1.478091 1.739014 1.737001 1.717986 1.816607 1.992647 1.510718 1.644222 1.662994 2.360846 1.873526 1.609054 1.759048 1.837539 1.488929 2.080171 1.833609 1.886293 1.899164 1.954015 1.940163 2.401139 1.956880 1.914171 1.417495 2.466940 2.119887 1.688437 1.581643 1.412357 1.803191 1.344516 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41 H 1S|2S|42 H 1S|2S 0.74109 1.22726 0.97917 1.00605 1.08284 0.88878 1.78832 1.80832 1.79741 0.21216 0.20946 0.21126 0.57331 0.82341 0.68296 0.28811 0.87641 0.59374 0.74110 1.22726 0.97908 1.00596 1.09513 0.86537 1.78967 1.80776 1.79686 0.21171 0.20933 0.21050 0.59239 0.81885 0.68683 0.29569 0.86518 0.49939 1.13231 0.85941 0.94199 0.90419 1.24133 0.96287 1.22823 0.41170 0.17037 0.43058 1.13228 0.85946 0.94556 0.90160 1.01646 1.19897 1.24468 0.23480 0.40160 0.47131 1.13252 0.85920 0.97300 0.85898 1.15228 1.17518 1.04958 0.32370 0.36091 0.38816 1.15971 0.83034 0.88036 0.74834 0.99966 0.89862 1.03999 0.09441 0.28548 0.04139 1.15912 0.83129 0.82526 0.73354 1.00257 0.96522 1.17517 0.23898 0.17597 0.53012 1.16042 0.82963 0.94842 0.77926 0.91319 0.95493 0.83948 0.18854 0.18777 0.23882 1.17431 0.81394 0.74519 0.38654 0.90394 0.89300 0.81570 -0.12412 -0.29135 0.24718 1.17434 0.81405 0.71473 0.88083 0.88675 0.94886 0.80300 0.14100 0.33332 0.15608 1.17441 0.81379 0.76454 0.40164 0.81440 0.89403 0.82732 0.02689 0.07662 0.20935 1.17434 0.81382 0.74858 0.62071 0.90584 0.95295 0.76118 0.14406 0.19874 0.23179 1.17431 0.81393 0.75303 0.39218 0.90815 0.91470 0.80097 -0.24659 -0.28703 0.20549 1.17439 0.81392 0.76629 0.33077 0.93915 0.77893 0.83355 -0.04209 -0.03447 0.20630 1.17436 0.81391 0.75056 0.60826 0.93241 0.92214 0.76252 0.20839 0.17386 0.23990 1.17441 0.81389 0.74260 0.67358 0.92933 0.82605 0.83084 0.04997 0.28152 0.02616 1.17438 0.81400 0.76965 0.31043 0.83055 0.82699 0.93216 0.02703 0.20160 -0.25924 1.17454 0.81402 0.76637 0.69090 0.85753 0.81575 0.85622 0.11154 0.27922 0.12653 1.17445 0.81377 0.75894 0.63952 0.95094 0.94035 0.69021 0.12530 0.04361 0.20330 1.17437 0.81411 0.75144 0.54698 0.90159 0.77608 0.94113 0.02857 0.22376 0.11399 1.17438 0.81409 0.75420 0.54590 0.92650 0.76182 0.92738 0.04972 0.22970 0.14931 1.17442 0.81417 0.75666 0.53093 0.94134 0.75792 0.90059 0.15299 0.24128 -0.03473 1.17441 0.81417 0.75646 0.51960 0.91404 0.75930 0.93149 -0.00014 0.24618 0.09252 1.17426 0.81397 0.74488 0.44013 0.86673 0.90727 0.86312 -0.06282 -0.14339 0.23996 1.17438 0.81432 0.75102 0.68435 0.91075 0.82133 0.89314 0.16116 0.13172 0.16154 1.17455 0.81402 0.79096 0.22053 0.89311 0.84396 0.74116 0.12775 0.05507 0.16857 1.17460 0.81348 0.78458 0.38144 0.85384 0.87905 0.79429 0.21387 0.19987 0.21464 0.50975 0.18184 0.49800 0.15992 0.51295 0.22519 0.50940 0.22112 0.50442 0.21526 0.51332 0.23723 0.51178 0.22921 0.51455 0.25034 0.51466 0.24929 0.46449 0.17088 0.51022 0.23051 0.51278 0.27206 0.51382 0.25281 0.48755 0.16077 0.48723 0.17220 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 41 42 S S O O O N N N C C 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 0.209946 0.301953 -0.282988 -0.406717 -0.273495 0.021697 -0.637247 -0.040461 0.435675 -0.852966 -0.002983 -0.552012 0.570859 0.233262 -0.586318 -0.348340 0.372456 -0.492622 -0.340387 -0.272019 -0.332997 -0.235567 -0.208037 0.155895 -0.503705 0.170326 -0.309656 0.308408 0.342080 0.261866 0.269477 0.280318 0.249447 0.259008 0.235115 0.236053 0.364623 0.259269 0.215162 0.233378 0.351680 0.340565 0.00000 -2.01227867e+00 -2.36644649e-01 2.89604634e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1147 -0.6015 0.7361 5.2023 -157.1461 -163.9346 -170.5911 10.3056 5.0834 -7.9190 6.7445 -0.0440 -6.7005 10.3056 5.0834 -7.9190 -310.8942 -39.8679 -118.7604 151.7026 128.0270 -21.7935 -8.2831 -2.7868 -22.9200 -7.8936 -18396.3292 -3581.0336 -1190.5504 -20.1187 796.6813 -383.7698 -15.4916 707.4181 99.2658 -3342.8619 -3344.1977 -903.3421 -59.6767 200.4769 -290.1419 0 -1917.4553821 7.298E-9 1.572E-5 5.0144046,-0.0327474,-4.9816572,7.661948,3.7793531,-5.8876056 C01 [X(C19H15N3O3S2)] -2.0122787 -0.2366446 0.2896046 @ -0.000021388 -0.000001934 0.000001782 -0.000016536 0.000005647 0.000001652 0.000009380 0.000006837 0.000014116 -0.000045138 -0.000015615 0.000007121 -0.000000034 -0.000003430 -0.000010537 -0.000011046 0.000005034 -0.000021594 0.000005814 -0.000002254 -0.000005396 -0.000016057 0.000024856 0.000005157 -0.000035619 -0.000004411 0.000005373 0.000020399 -0.000003836 -0.000009446 0.000039579 0.000045128 -0.000001143 0.000030258 0.000002907 -0.000004310 -0.000021232 -0.000037665 0.000003599 -0.000022431 -0.000028214 -0.000006836 0.000025143 0.000046019 -0.000001097 -0.000006989 -0.000004793 0.000027293 0.000016324 0.000001374 -0.000016591 0.000039776 -0.000009308 0.000020105 0.000018951 0.000027203 -0.000004674 0.000003867 -0.000000016 -0.000014206 -0.000005216 -0.000000875 0.000003762 -0.000005494 -0.000001126 0.000007006 0.000005723 -0.000000839 -0.000006650 -0.000055272 -0.000033118 0.000001549 -0.000006650 -0.000011745 -0.000009094 0.000028149 0.000026613 0.000021633 0.000022079 -0.000023196 -0.000012578 -0.000005637 0.000002745 -0.000002601 -0.000001935 0.000001084 -0.000001154 -0.000000410 0.000003855 0.000005003 -0.000004410 -0.000009430 -0.000000589 0.000000526 -0.000001189 0.000004294 0.000000218 0.000000067 0.000001695 0.000001921 -0.000001220 -0.000001368 0.000000759 -0.000000188 -0.000002571 -0.000000804 -0.000001248 -0.000000452 0.000018290 -0.000011618 -0.000010874 -0.000001100 0.000006663 0.000006024 0.000001169 0.000001121 0.000008820 0.000001186 0.000005643 0.000001942 -0.000004691 -0.000002949 -0.000002138 -0.000001419 -0.000002578 -0.000002029 382.35159999999973 AuxInfo=1/0/N:25,23,22,21,20,19,12,15,27,10,13,24,9,17,14,16,11,26,18,8,7,6,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.2,24.1/rA:42SSOOO1N2NN1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C2HHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s4s9;s9;s12;s3s11;s13s14;s2;s6s16;s1s2s6;s13;s16;s17;s20;s21s22;s19;s3;s5s7s24;s8s24;s10;s10;s12;s15;s19;s20;s21;s22;s23;s4;s25;s25;s25;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2150 CBGUSER 000002062 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H15N3O3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 382.35159999999973 0 1 AuxInfo=1/0/N:25,23,22,21,20,19,12,15,27,10,13,24,9,17,14,16,11,26,18,8,7,6,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.2,24.1/rA:42SSOOO1N2NN1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C2HHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s4s9;s9;s12;s3s11;s13s14;s2;s6s16;s1s2s6;s13;s16;s17;s20;s21s22;s19;s3;s5s7s24;s8s24;s10;s10;s12;s15;s19;s20;s21;s22;s23;s4;s25;s25;s25;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5097.inp" -scrdir="/scratch/" chk=000002062-Freq.chk nprocshared=12 mem=21GB #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 000002062 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 32 32 16 16 16 14 14 14 12 12 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 2 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000124 0.000036 0.112186 0.026576 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.849688e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2447.6675979591 316 732 316 103 103 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 42 42 42 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 0 0 382.35159999999973 AuxInfo=1/0/N:25,23,22,21,20,19,12,15,27,10,13,24,9,17,14,16,11,26,18,8,7,6,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.2,24.1/rA:42SSOOO1N2NN1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C2HHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s4s9;s9;s12;s3s11;s13s14;s2;s6s16;s1s2s6;s13;s16;s17;s20;s21s22;s19;s3;s5s7s24;s8s24;s10;s10;s12;s15;s19;s20;s21;s22;s23;s4;s25;s25;s25;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.140833 0.000000 5.694932 8.348213 0.000000 3.206848 5.529107 2.914788 0.000000 9.106425 12.188302 7.081315 8.459373 0.000000 2.787027 2.698782 7.104610 4.275094 10.805644 0.000000 9.120910 11.998992 8.504952 9.211589 2.323214 10.664823 0.000000 6.319523 8.886995 7.679283 7.250059 4.800867 7.599464 3.473990 0.000000 2.852283 5.856443 3.791538 2.466196 6.642084 4.382033 6.991278 4.786212 0.000000 1.944718 4.629313 5.052816 2.917634 7.821676 3.020735 7.821201 5.060989 1.505040 0.000000 3.371821 6.207559 2.513166 1.396623 7.075015 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6.169090 6.755864 2.437597 8.529713 2.460086 2.629682 4.595298 5.579617 5.370627 3.194108 2.589193 5.048120 3.798133 10.706228 9.888094 8.330005 1.382139 12.078841 10.610412 12.656303 11.987008 0.000000 5.677466 7.984748 1.479267 2.849536 8.410891 7.088380 9.794129 8.757539 4.480684 5.500738 3.076993 5.218840 4.919127 2.495572 3.677403 8.771678 8.221193 6.762492 6.110390 9.998435 9.032794 10.657108 10.221255 7.431119 0.000000 8.411349 11.416637 7.206786 8.146054 1.267958 10.043751 1.381271 3.574588 6.081071 7.099282 6.750539 4.691372 3.900187 6.240991 4.885262 12.219612 11.396061 9.846360 2.475995 13.588535 12.090780 14.155944 13.466646 1.520402 8.514926 0.000000 6.430765 9.244992 6.876473 6.868211 3.693286 7.894192 2.792254 1.200764 4.475707 5.102046 5.561076 3.125391 3.171777 5.602230 4.570257 9.982613 9.191914 7.713188 2.495578 11.316916 9.903660 11.881716 11.239609 1.430044 8.040721 2.528115 0.000000 2.487270 4.906480 5.934045 4.003515 7.656305 3.356272 7.338722 4.293838 2.171000 1.098794 3.469888 2.622458 4.043911 4.642790 4.838274 5.455171 4.665344 3.244005 5.056973 6.806203 5.522775 7.397227 6.847423 5.287787 6.497597 6.789808 4.554436 0.000000 2.449447 4.528329 5.243022 2.866196 8.522639 2.388161 8.568173 5.822131 2.198757 1.103565 2.858568 3.300025 4.510363 4.195729 4.833161 4.758217 3.747658 2.677939 5.777516 6.101601 4.488687 6.557776 5.878256 6.331030 5.627403 7.834167 5.879398 1.799175 0.000000 4.127835 7.023400 5.331925 4.617981 5.329386 5.600830 5.125383 2.632145 2.155537 2.699522 3.441080 1.092868 2.192759 3.941059 3.443090 7.747955 6.954707 5.401777 2.826655 9.118195 7.751188 9.717744 9.111470 2.960910 6.290867 4.471910 2.421874 2.335563 3.532928 0.000000 6.456485 9.498992 2.525650 4.569738 4.576366 8.137380 6.180993 6.101856 3.914121 5.414857 3.419360 3.445603 2.193301 2.142829 1.095212 10.308405 9.510019 7.908752 2.664613 11.687124 10.263322 12.287360 11.640784 4.040085 3.881940 4.829427 5.073677 5.917013 5.899306 4.365672 0.000000 7.243017 10.368748 4.789312 6.212307 2.317632 8.965686 3.885327 4.598787 4.642940 5.990797 4.851006 3.501565 2.177975 4.009945 2.601714 11.194848 10.364616 8.746995 1.101288 12.593158 11.100018 13.184380 12.502586 2.069448 6.125669 2.514636 3.416559 6.076651 6.646036 3.904168 2.332091 0.000000 6.184521 3.141755 11.020313 8.120973 15.096770 4.589881 14.786682 11.515582 8.684129 7.349046 8.980657 9.831998 11.122271 10.370613 11.329435 2.188824 3.478711 4.543606 12.381837 1.094003 3.967495 2.183506 3.459101 12.771808 10.558031 14.277629 12.000308 7.536302 6.939878 9.818818 12.370351 13.289397 0.000000 5.514690 4.845832 8.795326 6.189135 12.409264 2.772186 12.187758 9.161405 6.415275 5.182603 6.792411 7.431250 8.620661 8.074525 8.871518 3.452002 2.171250 4.042858 9.798193 3.967247 1.093821 3.462472 2.192132 10.193538 8.868971 11.641172 9.524063 5.351352 4.223327 7.442666 9.871568 10.664366 5.061238 0.000000 7.661559 5.068917 11.996483 9.123033 16.064905 5.322403 15.713468 12.424282 9.700262 8.328321 9.999844 10.834623 12.123273 11.378375 12.334790 3.410534 3.915562 5.857736 13.368850 2.170498 3.447869 1.095039 2.181849 13.736306 11.651289 15.232787 12.940560 8.473729 7.649923 10.798468 13.370513 14.278858 2.504701 4.362935 0.000000 7.414728 5.702231 11.060738 8.350238 14.894467 4.668011 14.578944 11.424361 8.794272 7.489188 9.116987 9.854095 11.080994 10.428038 11.306469 3.898685 3.423973 5.682647 12.274030 3.451666 2.169622 2.179184 1.094908 12.636160 10.942898 14.090549 11.888827 7.617772 6.606936 9.824887 12.310634 13.155836 4.353419 2.525911 2.502755 0.000000 2.348515 4.530522 3.860853 1.001665 8.960520 3.458528 9.503189 7.234203 2.549249 2.498859 1.981826 3.934272 4.712484 3.245304 4.404409 5.233017 4.660305 3.107117 6.160739 6.549580 5.635419 7.254181 6.863535 7.080190 3.679762 8.530204 7.005365 3.582588 2.447343 4.642864 5.344774 6.785434 7.182707 5.627471 8.303020 7.696962 0.000000 5.347627 7.370204 2.138931 2.347373 9.121084 6.399027 10.361261 9.022144 4.451442 5.227792 3.036860 5.419703 5.363031 2.898188 4.246751 8.005454 7.436723 6.175999 6.667667 9.178459 8.182196 9.773260 9.324945 7.941702 1.100192 9.124857 8.410368 6.289560 5.163876 6.453904 4.626497 6.807094 9.762844 8.029024 10.744413 10.018968 3.134552 0.000000 5.304732 7.621613 2.137108 2.989824 8.440441 7.065261 9.740684 8.631111 4.450451 5.429162 3.171436 5.176521 4.951867 2.752539 3.838982 8.613351 8.213759 6.540823 6.131387 9.853337 9.165806 10.642179 10.333222 7.398258 1.105835 8.497438 7.952457 6.394029 5.721696 6.201276 4.108361 6.199318 10.323932 9.114806 11.635696 11.135568 3.613908 1.803871 0.000000 6.769948 8.999330 2.048177 3.906976 8.814786 8.121820 10.386373 9.630226 5.514252 6.579461 4.117005 6.150750 5.678922 3.336883 4.331692 9.759284 9.213504 7.823883 6.740644 10.947948 9.975282 11.578334 11.134671 8.100921 1.100526 9.061706 8.837760 7.567139 6.676057 7.236782 4.277616 6.592625 11.494489 9.787975 12.548767 11.821401 4.745085 1.813763 1.807252 0.000000 8.788493 11.539645 8.809854 9.192660 3.245900 10.237012 1.019851 2.766210 6.853893 7.505984 7.844000 5.470970 5.185941 7.664711 6.439032 12.280059 11.494835 10.067496 4.009724 13.583752 12.148271 14.121271 13.458242 2.641228 10.058757 2.111918 2.410438 6.901294 8.257826 4.832298 6.630192 4.438951 14.252265 11.726552 15.158991 14.058092 9.385826 10.547351 9.974820 10.736104 0.000000 10.122079 13.008895 9.268493 10.142068 2.546415 11.680944 1.018864 4.441093 7.968258 8.831261 8.752052 6.561187 5.924914 8.301843 6.950945 13.792641 12.983186 11.499015 4.529393 15.126223 13.635500 15.670002 14.977423 3.392274 10.574712 2.065766 3.810371 8.357264 9.571021 6.137377 6.861755 4.530637 15.801954 13.173781 16.724135 15.567864 10.466670 11.188827 10.530024 11.105242 1.761458 0.000000 C19H15N3O3S2 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 0 0 382.35159999999973 AuxInfo=1/0/N:25,23,22,21,20,19,12,15,27,10,13,24,9,17,14,16,11,26,18,8,7,6,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.2,24.1/rA:42SSOOO1N2NN1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C2HHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s4s9;s9;s12;s3s11;s13s14;s2;s6s16;s1s2s6;s13;s16;s17;s20;s21s22;s19;s3;s5s7s24;s8s24;s10;s10;s12;s15;s19;s20;s21;s22;s23;s4;s25;s25;s25;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2789740 0.0627528 0.0551298 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= 20100 NPrTT= 102085 LenC2= 14755 LenP2D= 44052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 3.17D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 288 288 289 289 289 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1916.96072574607 -1915.87156866959 1.089157076482 -1916.81565233444 -0.944083664848 -1917.25524322007 -0.439590885636 -1917.34663209366 -0.091388873583 -1917.43347750419 -0.086845410531 -1917.45025452598 -0.016777021792 -1917.45460136035 -0.004346834374 -1917.45527732901 -0.000675968659 -1917.45539447641 -0.000117147402 -1917.45540176009 -0.000007283674 -1917.45539684464 0.000004915448 -1917.45539703975 -0.000000195108 -1917.45539712350 -0.000000083748 -1917.45539740516 -0.000000281667 -1917.45539743464 -0.000000029471 -1917.45539743737 -0.000000002732 -1917.45539743763 -0.000000000260 -1917.45539743765 -0.000000000023 -1917.45539743765 0.000000000003 -1917.45539744 20 1.909940984911e+03 -9.400577330436e+03 3.125513350128e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1270580495. IVT= 324406 IEndB= 324406 NGot= 2818572288 MDV= 1563919142 LenX= 1563919142 LenY= 1563818845 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= 50086 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 2818571548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1270268896. 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= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.19D-14 1.00D-09 XBig12= 1.23D+03 1.99D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.19D-14 1.00D-09 XBig12= 3.85D+02 3.17D+00. 126 vectors produced by pass 2 Test12= 2.19D-14 1.00D-09 XBig12= 3.62D+00 1.55D-01. 126 vectors produced by pass 3 Test12= 2.19D-14 1.00D-09 XBig12= 3.65D-03 5.11D-03. 114 vectors produced by pass 4 Test12= 2.19D-14 1.00D-09 XBig12= 7.21D-07 8.12D-05. 24 vectors produced by pass 5 Test12= 2.19D-14 1.00D-09 XBig12= 7.44D-11 7.86D-07. 3 vectors produced by pass 6 Test12= 2.19D-14 1.00D-09 XBig12= 1.23D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 645 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 322.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 492.918 -20.817 282.029 -12.416 -3.332 191.762 836.363 -38.591 603.353 -11.594 0.069 422.278 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4523.400S 2017-04-11T00:31:03.000+02:00 -88.14085 -88.13531 -18.81148 -18.79639 -18.74105 -14.03362 -14.03070 -14.02818 -10.02006 -10.01098 -9.99468 -9.98303 -9.96570 -9.96336 -9.96335 -9.96163 -9.95633 -9.94731 -9.94637 -9.94490 -9.93976 -9.93574 -9.92908 -9.92875 -9.92773 -9.92661 -9.92614 -7.74182 -7.73607 -5.76389 -5.75980 -5.75929 -5.75368 -5.75253 -5.74608 -0.99547 -0.96752 -0.95476 -0.91705 -0.85296 -0.83564 -0.80937 -0.79848 -0.76977 -0.75583 -0.74864 -0.71959 -0.70153 -0.69295 -0.67700 -0.64545 -0.63149 -0.62125 -0.57562 -0.56851 -0.56270 -0.56088 -0.55043 -0.52875 -0.51507 -0.50874 -0.48686 -0.47421 -0.45930 -0.45599 -0.45265 -0.44824 -0.42555 -0.41760 -0.41375 -0.41128 -0.40869 -0.40086 -0.39482 -0.38778 -0.38648 -0.37442 -0.37347 -0.37128 -0.36893 -0.35732 -0.34646 -0.34254 -0.33823 -0.33585 -0.33076 -0.32755 -0.32187 -0.32150 -0.31515 -0.30866 -0.30272 -0.28791 -0.27075 -0.26704 -0.26322 -0.25393 -0.23694 -0.23001 -0.22306 -0.22013 -0.21662 -0.20229 -0.11572 -0.08636 -0.07287 -0.05711 -0.05072 -0.03514 -0.03363 -0.02600 -0.02429 -0.01743 -0.00971 0.02034 0.05005 0.05094 0.06200 0.08122 0.08350 0.08783 0.09099 0.09947 0.10069 0.10615 0.11545 0.11744 0.11866 0.12689 0.13357 0.14022 0.14469 0.15200 0.15665 0.16773 0.17537 0.17823 0.18385 0.19030 0.19501 0.19659 0.20091 0.21111 0.22174 0.22523 0.23095 0.23532 0.24112 0.24397 0.24846 0.25216 0.25442 0.25867 0.26633 0.27357 0.28134 0.28740 0.29117 0.29310 0.29570 0.30490 0.31328 0.31511 0.31713 0.31990 0.32356 0.32586 0.33491 0.33982 0.34088 0.34939 0.35171 0.35825 0.36129 0.36258 0.36799 0.37085 0.38167 0.38435 0.38773 0.39096 0.39698 0.39876 0.40159 0.40512 0.40631 0.40991 0.41595 0.42422 0.43052 0.43225 0.44242 0.45271 0.46042 0.46558 0.46876 0.47964 0.48554 0.49795 0.50532 0.51688 0.51943 0.52580 0.53077 0.53572 0.54210 0.54990 0.56264 0.56837 0.57244 0.58041 0.59136 0.60124 0.60637 0.60771 0.61437 0.62368 0.62815 0.63920 0.64268 0.66162 0.67408 0.68856 0.70001 0.70980 0.71751 0.73634 0.74362 0.77011 0.77663 0.78126 0.78892 0.79111 0.81144 0.82867 0.83628 0.84264 0.84728 0.85210 0.86934 0.88232 0.90470 0.91685 0.93569 0.94502 0.95777 0.96473 0.96986 0.97416 0.98141 0.98884 0.99840 1.02715 1.04851 1.05311 1.06221 1.07728 1.08767 1.09213 1.10745 1.10889 1.11889 1.12451 1.14449 1.16518 1.17829 1.19316 1.20422 1.21698 1.25845 1.29148 1.31701 1.32285 1.36249 1.39568 1.41443 1.42998 1.46149 1.68692 1.71730 1.75426 5.06805 5.08078 5.11243 5.12864 5.18535 5.23413 7.42850 7.52103 22.25515 22.27714 22.42873 22.44026 22.50796 22.51432 22.51564 22.55107 22.55147 22.57595 22.61142 22.62389 22.63730 22.64388 22.66500 22.72134 22.74949 22.75104 22.78927 31.44761 31.48948 31.52304 41.50807 41.54689 41.55348 191.68839 191.79351 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 41 42 S S O O O N N N C C 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 0.210126 0.301821 -0.282927 -0.406690 -0.273472 0.021616 -0.637222 -0.040503 0.435446 -0.852937 -0.002793 -0.551995 0.570797 0.233159 -0.586263 -0.348352 0.372513 -0.492608 -0.340498 -0.271956 -0.332993 -0.235547 -0.208038 0.155863 -0.503742 0.170330 -0.309568 0.308404 0.342077 0.261860 0.269474 0.280324 0.249435 0.259001 0.235102 0.236054 0.364615 0.259278 0.215187 0.233388 0.351674 0.340561 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 23 24 25 26 27 S S O O O N N N C C C C C C C C C C C C C C C C C C C 0.210126 0.301821 -0.282927 -0.042075 -0.273472 0.021616 0.055012 -0.040503 0.435446 -0.202456 -0.002793 -0.290135 0.570797 0.233159 -0.316789 -0.348352 0.372513 -0.492608 -0.060174 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