Gaussian 09 GINC-KIMIK2023 CBGUSER 000104230 EM64L-G09RevD.01 28-Jul-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 322.2102999999998 1 1 AuxInfo=1/0/N:23,24,25,16,19,17,18,21,22,10,12,14,20,8,13,9,11,15,7,5,6,3,4,1,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,21.2,22.1/rA:45OOO1ONN2N1C3C3C3C3C3C3C3C3CC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s1s8;s8;s2s10;s9;s6s11s12;;s3s5s14;s1;s14;s14;s2;s4;s17s20;s18s20;s16;s19;s4;s10;s12;s5;s16;s16;s17;s18;s19;s19;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30627.inp" -scrdir="/scratch/" chk=000104230.chk nprocshared=4 mem=7GB #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 000104230 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 16 16 16 16 14 14 14 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 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R45 R46 1 1 2 2 3 4 4 5 5 5 6 6 8 8 9 10 10 11 12 12 14 14 14 16 16 16 17 17 18 18 19 19 19 20 20 21 22 23 23 23 24 24 24 25 25 25 9 16 11 19 15 20 25 8 15 28 7 13 9 10 12 11 26 13 13 27 15 17 18 23 29 30 21 31 22 32 24 33 34 21 22 35 36 37 38 39 40 41 42 43 44 45 1.363 1.426 1.3624 1.4262 1.2416 1.3609 1.4269 1.4165 1.4018 1.0164 1.0912 1.381 1.3851 1.3854 1.3947 1.3949 1.0786 1.395 1.3949 1.0872 1.4544 1.3947 1.395 1.5138 1.0972 1.0953 1.3948 1.0869 1.395 1.0862 1.5138 1.0954 1.0971 1.3949 1.395 1.0865 1.0846 1.0936 1.0951 1.095 1.095 1.095 1.0936 1.0952 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 A74 A75 9 11 20 8 8 15 5 5 9 1 1 8 8 8 11 2 2 10 9 9 13 6 6 11 15 15 17 3 3 5 1 1 1 23 23 29 14 14 21 14 14 22 2 2 2 24 24 33 4 4 21 17 17 20 18 18 20 16 16 16 37 37 38 19 19 19 40 40 41 4 4 4 43 43 44 1 2 4 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 16 19 25 15 28 28 9 10 10 8 12 12 11 26 26 10 13 13 13 27 27 11 12 12 17 18 18 5 14 14 23 29 30 29 30 30 21 31 31 22 32 32 24 33 34 33 34 34 21 22 22 20 35 35 20 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 117.0033 117.0235 117.0725 128.5026 113.0897 118.3628 119.9458 118.6412 121.4129 121.6102 119.0891 119.3007 119.2862 124.5203 116.1877 119.3535 120.6506 119.9959 119.9995 120.4049 119.5935 120.5474 119.4477 120.0049 120.0045 119.9914 120.0042 125.0386 119.0704 115.8802 109.0079 111.0785 108.9262 109.1373 109.8679 108.8118 119.9982 121.1843 118.8168 120.0002 122.6205 117.3366 109.0114 109.0079 111.0183 109.7727 109.1854 108.8323 119.9998 120.0048 119.9954 120.008 119.6751 120.3169 119.994 116.1983 123.8056 110.9734 110.5738 110.6335 108.847 108.8263 106.872 110.5809 110.6264 110.9625 106.8881 108.843 108.826 111.5432 111.5689 107.167 112.2772 106.9659 106.9632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A76 A77 7 7 6 6 13 13 24 24 -1 -2 180.0088 estimate D2E/DX2|estimate D2E/DX2 179.9875 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 16 16 9 9 9 19 19 11 11 11 25 25 20 20 20 15 15 28 28 8 8 28 28 5 5 10 10 5 5 9 9 1 1 8 8 8 8 26 26 2 2 10 10 9 9 27 27 17 17 18 18 15 15 18 18 15 15 17 17 1 1 1 29 29 29 30 30 30 14 14 31 31 14 14 32 32 2 2 2 33 33 33 34 34 34 4 4 22 22 4 4 21 21 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 9 9 16 16 16 11 11 19 19 19 20 20 25 25 25 8 8 8 8 15 15 15 15 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 23 23 23 23 23 23 23 23 23 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 21 21 21 21 22 22 22 22 8 12 23 29 30 10 13 24 33 34 21 22 43 44 45 9 10 9 10 3 14 3 14 1 12 1 12 11 26 11 26 13 27 13 27 2 13 2 13 6 12 6 12 6 11 6 11 3 5 3 5 21 31 21 31 22 32 22 32 37 38 39 37 38 39 37 38 39 20 35 20 35 20 36 20 36 40 41 42 40 41 42 40 41 42 17 35 17 35 18 36 18 36 -120.0241 59.9964 149.3924 29.1023 -90.7322 -60.0042 119.9424 -150.5995 89.5901 -30.285 179.9994 -0.0766 63.3876 -63.0755 -179.8493 179.9781 -0.0082 -2.5265 177.4872 0.0092 -178.7812 -177.3725 3.8371 0.0426 -179.9779 -179.9715 0.0079 179.9831 0.8999 -0.0029 -179.0861 179.9763 0.513 -0.0037 -179.467 179.9406 -0.0064 -0.9011 179.1518 0.0271 -179.9358 179.9735 0.0106 -179.9688 -0.0055 -0.5011 179.4622 28.1224 -153.0107 -151.8624 27.0046 -179.9821 0.3305 0.0026 -179.6847 179.9875 2.4285 0.0027 -177.5562 179.3477 -59.7606 58.4421 -59.1739 61.7178 179.9205 60.0565 -179.0519 -60.8492 -0.0099 -179.9384 179.6848 -0.2436 -0.0008 -179.4892 177.6849 -1.8035 59.7575 -58.4652 -179.3584 179.0936 60.8709 -60.0223 -61.679 -179.9017 59.2051 179.9359 -0.1361 0.0119 179.9399 -179.9306 -0.483 -0.0066 179.441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 270 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 45 45 45 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= 18145 NPrTT= 93250 LenC2= 14418 LenP2D= 44204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.78D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00290 0.00453 0.00585 0.01222 0.01336 0.01506 0.01572 0.01602 0.01724 0.01904 0.02018 0.02042 0.02113 0.02139 0.02148 0.02154 0.02156 0.02157 0.02157 0.02159 0.02160 0.02166 0.02177 0.02201 0.02213 0.02234 0.02272 0.02322 0.02401 0.04642 0.05386 0.05545 0.05606 0.05619 0.05626 0.05771 0.05818 0.05891 0.07008 0.09987 0.10151 0.10781 0.11310 0.11376 0.13410 0.13553 0.15190 0.15913 0.15922 0.15934 0.15989 0.16000 0.16001 0.16001 0.16001 0.16005 0.16007 0.16029 0.16048 0.16073 0.16176 0.16346 0.21992 0.22006 0.22309 0.22510 0.22963 0.23093 0.23624 0.23968 0.24133 0.24794 0.24939 0.24962 0.25018 0.25108 0.25510 0.25734 0.26749 0.29785 0.30907 0.30988 0.31574 0.33647 0.34011 0.34134 0.34192 0.34205 0.34209 0.34215 0.34222 0.34239 0.34251 0.34316 0.34383 0.34445 0.35093 0.35160 0.35210 0.35253 0.35307 0.35611 0.36180 0.37374 0.40143 0.41402 0.41771 0.42410 0.42776 0.43053 0.43407 0.44153 0.44932 0.45946 0.46499 0.46538 0.46616 0.46927 0.46990 0.47727 0.48418 0.50196 0.51946 0.53361 0.55528 0.61964 0.86219 1.61123 RFO step: Lambda=-4.52008631D-09. 1 2 0.00060954 0.00000017 0.00000011 0.00000003 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 R45 R46 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 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.62213 2.82277 2.58403 2.84962 2.39556 2.61089 2.78614 2.60405 2.71020 1.93939 2.20991 2.55457 2.76281 2.68258 2.62182 2.65221 2.06229 2.73878 2.71857 2.06302 2.79574 2.69997 2.69126 2.87723 2.09308 2.09323 2.63750 2.06758 2.65583 2.07380 2.87419 2.08986 2.08974 2.69189 2.68983 2.06613 2.06582 2.08699 2.08426 2.08403 2.08346 2.08333 2.08737 2.08915 2.08912 2.07534 2.07541 2.08114 2.07759 2.22774 1.99048 2.06491 2.01605 2.16988 2.09725 1.97579 2.20174 2.10565 2.09805 2.05309 2.13204 2.19978 2.00915 2.07426 2.06682 2.13192 2.08444 2.05423 2.10462 2.12433 2.03687 2.17948 2.06680 2.09735 2.15949 2.02633 1.87196 1.88661 1.88589 1.95155 1.95130 1.91378 2.11315 2.06375 2.10629 2.11455 2.12937 2.03911 1.86260 1.87940 1.87943 1.96142 1.96146 1.91514 2.01051 2.17780 2.09487 2.09194 2.12317 2.06808 2.08503 2.08782 2.11031 1.90851 1.94027 1.93950 1.88435 1.88505 1.90452 1.94241 1.94202 1.90373 1.90066 1.88655 1.88684 1.93433 1.93439 1.82852 1.92788 1.91808 1.91837 3.10341 3.14177 3.13126 -0.00992 -3.13028 1.04591 -1.02397 0.00049 -3.14084 3.13400 1.02448 -1.03960 -3.13977 -0.00062 1.07840 -1.06868 -3.13692 -3.13891 0.00292 -0.00877 3.13307 0.02898 -3.11807 -3.10073 0.03540 0.00410 -3.13789 -3.13773 0.00347 3.13710 -0.00787 -0.00423 3.13398 3.14056 -0.00171 -0.00059 3.14033 -3.13917 0.00214 0.00595 -3.13592 -0.00013 -3.14108 -3.14148 0.00076 3.14074 -0.00151 -0.00020 3.14073 0.07649 -3.05943 -3.05612 0.09115 -3.14010 0.00214 -0.00689 3.13535 3.13677 0.01438 0.00431 -3.11808 3.13800 -1.06626 1.05867 -1.07982 0.99911 3.12403 1.07365 -3.13061 -1.00568 0.00370 -3.13835 -3.13855 0.00258 0.00139 -3.13515 3.12473 -0.01181 1.06153 -1.06170 3.14145 3.11784 0.99461 -1.08543 -0.99483 -3.11806 1.08508 3.14144 0.00029 0.00216 -3.13899 3.13946 -0.00725 -0.00468 3.13179 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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-0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00007 0.00008 0.00032 0.00032 0.00035 0.00036 0.00036 0.00040 0.00039 0.00039 0.00042 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 2.62216 2.82274 2.58404 2.84962 2.39556 2.61089 2.78614 2.60406 2.71020 1.93939 2.20993 2.55455 2.76280 2.68258 2.62182 2.65220 2.06229 2.73879 2.71856 2.06302 2.79573 2.69997 2.69127 2.87723 2.09308 2.09323 2.63750 2.06758 2.65583 2.07379 2.87419 2.08986 2.08974 2.69188 2.68982 2.06613 2.06582 2.08698 2.08425 2.08404 2.08345 2.08334 2.08736 2.08914 2.08912 2.07535 2.07541 2.08115 2.07759 2.22773 1.99045 2.06494 2.01604 2.16990 2.09725 1.97579 2.20173 2.10566 2.09805 2.05310 2.13203 2.19976 2.00915 2.07427 2.06683 2.13191 2.08445 2.05424 2.10464 2.12430 2.03687 2.17948 2.06680 2.09733 2.15947 2.02638 1.87196 1.88662 1.88590 1.95158 1.95126 1.91378 2.11315 2.06374 2.10629 2.11455 2.12938 2.03910 1.86257 1.87945 1.87938 1.96142 1.96146 1.91516 2.01051 2.17780 2.09488 2.09193 2.12318 2.06807 2.08503 2.08782 2.11032 1.90850 1.94034 1.93945 1.88437 1.88503 1.90451 1.94243 1.94200 1.90373 1.90066 1.88656 1.88683 1.93432 1.93440 1.82852 1.92789 1.91807 1.91836 3.10346 3.14182 3.13174 -0.00942 -3.13059 1.04556 -1.02434 0.00072 -3.14063 3.13358 1.02405 -1.04006 -3.13996 -0.00082 1.07870 -1.06840 -3.13663 -3.13904 0.00280 -0.00897 3.13287 0.02876 -3.11825 -3.10088 0.03530 0.00411 -3.13788 -3.13771 0.00348 3.13712 -0.00794 -0.00422 3.13391 3.14053 -0.00175 -0.00060 3.14030 -3.13923 0.00211 0.00598 -3.13585 -0.00010 -3.14103 -3.14147 0.00079 3.14076 -0.00152 -0.00016 3.14075 0.07619 -3.05977 -3.05645 0.09077 -3.14010 0.00214 -0.00685 3.13538 3.13678 0.01432 0.00428 -3.11818 3.13735 -1.06684 1.05808 -1.08045 0.99855 3.12348 1.07302 -3.13117 -1.00625 0.00368 -3.13837 -3.13857 0.00257 0.00140 -3.13514 3.12480 -0.01173 1.06185 -1.06138 -3.14139 3.11820 0.99498 -1.08503 -0.99444 -3.11767 1.08551 3.14143 0.00028 0.00216 -3.13899 3.13948 -0.00724 -0.00468 3.13180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.002749 0.000610 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.471423e-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 R45 R46 1 1 2 2 3 4 4 5 5 5 6 6 8 8 9 10 10 11 12 12 14 14 14 16 16 16 17 17 18 18 19 19 19 20 20 21 22 23 23 23 24 24 24 25 25 25 9 16 11 19 15 20 25 8 15 28 7 13 9 10 12 11 26 13 13 27 15 17 18 23 29 30 21 31 22 32 24 33 34 21 22 35 36 37 38 39 40 41 42 43 44 45 1.3876 1.4937 1.3674 1.508 1.2677 1.3816 1.4744 1.378 1.4342 1.0263 1.1694 1.3518 1.462 1.4196 1.3874 1.4035 1.0913 1.4493 1.4386 1.0917 1.4794 1.4288 1.4242 1.5226 1.1076 1.1077 1.3957 1.0941 1.4054 1.0974 1.521 1.1059 1.1058 1.4245 1.4234 1.0933 1.0932 1.1044 1.1029 1.1028 1.1025 1.1025 1.1046 1.1055 1.1055 1.0982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A72 A73 A74 A75 9 11 20 8 8 15 5 5 9 1 1 8 8 8 11 2 2 10 9 9 13 6 6 11 15 15 17 3 3 5 1 1 1 23 23 29 14 14 21 14 14 22 2 2 2 24 24 33 4 4 21 17 17 20 18 18 20 16 16 16 37 37 38 19 19 19 40 40 41 4 4 4 43 43 44 1 2 4 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 16 19 25 15 28 28 9 10 10 8 12 12 11 26 26 10 13 13 13 27 27 11 12 12 17 18 18 5 14 14 23 29 30 29 30 30 21 31 31 22 32 32 24 33 34 33 34 34 21 22 22 20 35 35 20 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 118.9123 119.2406 119.037 127.64 114.0463 118.3106 115.511 124.3252 120.1638 113.2044 126.1506 120.6449 120.2097 117.6332 122.1568 126.0381 115.1158 118.8461 118.4202 122.15 119.4298 117.6989 120.5861 121.715 116.7041 124.8749 118.419 120.1692 123.7298 116.1002 107.2556 108.0948 108.0536 111.8157 111.8014 109.6515 121.0747 118.2439 120.6814 121.1549 122.0042 116.8323 106.7191 107.6819 107.6832 112.3808 112.3833 109.7294 115.1937 124.7788 120.0273 119.8591 121.6488 118.4922 119.4637 119.6236 120.9121 109.3493 111.1692 111.1253 107.9651 108.0055 109.1209 111.2919 111.2695 109.0757 108.8997 108.0911 108.108 110.8289 110.8322 104.7666 110.4594 109.8976 109.9143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 7 6 13 24 -1 177.8121 -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 16 16 9 9 9 19 19 11 11 11 25 25 20 20 20 15 15 28 28 8 8 28 28 5 5 10 10 5 5 9 9 1 1 8 8 8 8 26 26 2 2 10 10 9 9 27 27 17 17 18 18 15 15 18 18 15 15 17 17 1 1 1 29 29 29 30 30 30 14 14 31 31 14 14 32 32 2 2 2 33 33 33 34 34 34 4 4 22 22 4 4 21 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 9 9 16 16 16 11 11 19 19 19 20 20 25 25 25 8 8 8 8 15 15 15 15 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 23 23 23 23 23 23 23 23 23 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 21 21 21 21 22 22 22 8 12 23 29 30 10 13 24 33 34 21 22 43 44 45 9 10 9 10 3 14 3 14 1 12 1 12 11 26 11 26 13 27 13 27 2 13 2 13 6 12 6 12 6 11 6 11 3 5 3 5 21 31 21 31 22 32 22 32 37 38 39 37 38 39 37 38 39 20 35 20 35 20 36 20 36 40 41 42 40 41 42 40 41 42 17 35 17 35 18 36 18 179.408 -0.5683 -179.3517 59.9261 -58.6693 0.0279 -179.9569 179.5649 58.6985 -59.5649 -179.8957 -0.0355 61.7875 -61.2306 -179.7323 -179.8465 0.1676 -0.5026 179.5115 1.6605 -178.6524 -177.6589 2.0282 0.2347 -179.7876 -179.7788 0.1989 179.7427 -0.4507 -0.2426 179.5641 179.9406 -0.0977 -0.0341 179.9276 -179.8614 0.1229 0.3409 -179.6748 -0.0075 -179.9706 -179.9935 0.0434 179.9514 -0.0865 -0.0114 179.9507 4.3825 -175.2922 -175.1026 5.2227 -179.9143 0.1226 -0.3946 179.6424 179.7237 0.824 0.2467 -178.6531 179.794 -61.0921 60.6571 -61.8693 57.2446 178.9939 61.5155 -179.3705 -57.6213 0.212 -179.8142 -179.8259 0.148 0.0795 -179.6311 179.0339 -0.6767 60.8212 -60.8307 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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 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 0 0 0 322.2102999999998 AuxInfo=1/0/N:23,24,25,16,19,17,18,21,22,10,12,14,20,8,13,9,11,15,7,5,6,3,4,1,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,21.2,22.1/rA:45OOO1ONN2N1C3C3C3C3C3C3C3C3CC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s1s8;s8;s2s10;s9;s6s11s12;;s3s5s14;s1;s14;s14;s2;s4;s17s20;s18s20;s16;s19;s4;s10;s12;s5;s16;s16;s17;s18;s19;s19;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.515088 0.000000 5.087306 4.652841 0.000000 8.125218 10.778622 6.302307 0.000000 2.807314 4.789907 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6.537324 0.000000 4.891615 2.658375 6.486647 12.080480 5.543609 0.000000 5.968231 3.320395 7.576356 13.248694 6.712141 1.169434 0.000000 2.379389 3.738984 2.912974 7.912947 1.378006 4.168566 5.336247 0.000000 1.387574 4.221628 4.353425 8.705939 2.402451 3.667317 4.799294 1.462017 0.000000 3.697671 2.469360 2.815829 8.735630 2.473897 3.670898 4.768585 1.419560 2.497665 0.000000 4.239340 1.367409 4.164117 10.123764 3.735361 2.397758 3.425805 2.447423 2.860834 1.403488 0.000000 2.474182 3.717869 5.331552 10.085905 3.684137 2.424062 3.496352 2.475931 1.387409 2.882693 2.522331 0.000000 3.747942 2.377522 5.245912 10.728796 4.191815 1.351819 2.520796 2.817313 2.427827 2.456207 1.449299 1.438603 0.000000 4.683237 6.904284 2.424569 4.220624 2.472353 7.944135 9.104643 3.797290 4.841190 4.515910 5.908020 6.154051 6.599544 0.000000 4.013455 5.425394 1.267674 5.694571 1.434177 6.572555 7.720376 2.523809 3.787141 3.054551 4.454656 4.984588 5.245415 1.479441 0.000000 1.493747 6.543356 6.395909 9.135343 4.092518 5.236213 6.154811 3.773972 2.482097 4.973836 5.228623 2.934210 4.370362 6.051771 5.492022 0.000000 6.096454 7.672868 2.835518 3.658577 3.760394 9.035749 10.175337 4.988778 6.161668 5.446347 6.846832 7.424736 7.716294 1.428763 2.475863 7.475844 0.000000 4.414335 7.788603 3.730578 3.740101 2.929284 8.425261 9.593942 4.294039 4.973180 5.325765 6.647351 6.356021 7.077688 1.424154 2.574182 5.576291 2.450785 0.000000 6.538097 1.507954 4.495519 10.907612 5.280964 4.164794 4.752859 4.354087 5.214727 2.935297 2.481574 5.001098 3.781619 6.807747 5.367937 7.659161 7.311516 7.900233 0.000000 6.850835 9.743207 5.089698 1.381625 5.165815 10.707354 11.874826 6.539100 7.373004 7.355519 8.742490 8.746085 9.355986 2.842401 4.319303 7.965595 2.440662 2.443185 9.573294 0.000000 7.037195 9.061728 4.230804 2.369307 4.928932 10.344806 11.495219 6.233597 7.295196 6.801302 8.204592 8.611829 9.010972 2.459250 3.775468 8.316005 1.395703 2.827530 8.701869 1.424487 0.000000 5.641517 9.169983 4.888228 2.485655 4.333759 9.822163 10.990128 5.698796 6.326103 6.713974 8.047347 7.712707 8.476543 2.464622 3.849961 6.656484 2.831735 1.405406 9.214179 1.423396 2.466678 0.000000 2.428739 7.930033 7.037387 8.585527 4.700686 6.755585 7.675554 4.789485 3.737148 6.126296 6.583923 4.421007 5.845323 6.153378 5.955276 1.522566 7.551176 5.346602 8.946102 7.561280 8.161158 6.169920 0.000000 7.923834 2.430398 5.936211 12.341623 6.798077 4.781609 5.030790 5.826684 6.564766 4.416981 3.721776 6.148190 4.791171 8.291221 6.867604 8.948271 8.714576 9.411099 1.520954 11.024382 10.093455 10.713291 10.299174 0.000000 8.404705 12.027391 7.508698 1.474363 7.240639 12.730840 13.898137 8.609097 9.201064 9.588664 10.940579 10.586839 11.386564 5.161797 6.629386 9.239164 4.900098 4.315777 11.962053 2.461720 3.735742 2.911633 8.462805 13.432665 0.000000 4.534074 2.794733 2.070404 8.368831 2.708194 4.579835 5.609751 2.154803 3.471919 1.091315 2.188869 3.972763 3.465876 4.195737 2.730936 5.903418 4.879883 5.244515 2.658042 7.009159 6.270851 6.569494 6.939965 4.174153 9.355448 0.000000 2.793782 4.569252 6.377519 10.787053 4.575415 2.671365 3.506266 3.482112 2.174559 3.973824 3.501318 1.091701 2.191978 7.012401 5.940149 2.656646 8.335326 7.051810 5.944609 9.480441 9.463025 8.356093 4.173020 6.980111 11.172059 5.064244 0.000000 2.076464 5.755382 3.246460 6.253764 1.026282 5.985327 7.147978 2.026000 2.455811 3.345570 4.472996 3.841249 4.654661 2.606937 2.122779 3.475155 4.021665 2.521440 6.232302 4.932254 4.984310 3.877735 3.832548 7.739970 6.767009 3.712567 4.550666 0.000000 2.117975 6.500628 6.818019 9.786586 4.589356 4.978434 5.813141 4.105712 2.755948 5.169468 5.249365 2.879912 4.261804 6.633917 5.992357 1.107610 8.056110 6.206807 7.693717 8.608643 8.932156 7.304001 2.190530 8.908632 9.891558 6.146132 2.414773 4.078554 0.000000 2.117499 6.482813 6.795833 9.806195 4.582018 4.965583 5.801489 4.093732 2.746563 5.153085 5.232549 2.869314 4.247688 6.637779 5.983096 1.107688 8.033183 6.257134 7.674923 8.626791 8.918108 7.356106 2.190411 8.891693 9.940060 6.127507 2.410070 4.073089 1.810794 0.000000 6.576897 7.285980 2.467821 4.536909 4.057570 8.931891 10.034226 5.100094 6.416860 5.267550 6.629212 7.575085 7.662251 2.172091 2.635762 8.021240 1.094115 3.435007 6.731550 3.439346 2.168751 3.925653 8.267947 8.056503 5.867799 4.518767 8.558252 4.553186 8.561754 8.515531 0.000000 3.514051 7.571915 4.124868 4.617255 2.652820 7.871323 9.029140 3.895286 4.279815 5.118342 6.331648 5.659762 6.548295 2.211134 2.865746 4.561887 3.463573 1.097409 7.891565 3.418516 3.924111 2.138179 4.263994 9.411090 4.939370 5.263694 6.244996 1.913203 5.196009 5.295954 4.365256 0.000000 6.467371 2.123675 4.040642 10.371071 5.000170 4.639609 5.314814 4.221122 5.212634 2.864498 2.745301 5.173285 4.094213 6.344717 4.954546 7.664909 6.794684 7.461650 1.105907 9.054526 8.165785 8.740564 8.879090 2.194821 11.441588 2.404945 6.160568 5.972175 7.646585 7.838520 6.205951 7.506881 0.000000 6.477187 2.123646 4.042285 10.406233 5.016271 4.639796 5.312461 4.233944 5.222132 2.875918 2.751232 5.179419 4.098282 6.371917 4.971782 7.669630 6.793146 7.520726 1.105844 9.089764 8.172706 8.799691 8.882424 2.194803 11.497063 2.414851 6.165439 5.985399 7.861474 7.630511 6.172570 7.590666 1.808760 0.000000 8.096391 9.756106 4.895532 2.550642 5.901213 11.210537 12.346407 7.160925 8.290980 7.602071 8.996765 9.580791 9.893764 3.459598 4.653789 9.394582 2.178256 3.920516 9.255789 2.170369 1.093346 3.446338 9.251489 10.579468 4.023990 6.965659 10.464469 6.032046 10.007188 9.978163 2.527703 5.016690 8.700772 8.690679 0.000000 5.828139 9.899105 5.853419 2.780075 4.980245 10.312191 11.470103 6.293956 6.708546 7.431633 8.708672 8.083232 8.987052 3.449760 4.735667 6.635246 3.924876 2.165428 10.060988 2.195418 3.462988 1.093187 5.912239 11.572987 2.610648 7.405388 8.609057 4.339369 7.283603 7.367668 5.018727 2.441316 9.604523 9.681048 4.354037 0.000000 3.395559 8.699254 8.123024 9.502699 5.781971 7.252035 8.065305 5.774772 4.601737 7.061796 7.384656 5.056229 6.494312 7.247706 7.055338 2.156878 8.638605 6.395064 9.805636 8.541870 9.207289 7.135355 1.104386 11.104898 9.267882 7.929155 4.588560 4.932768 2.534402 2.531933 9.368545 5.309572 9.780765 9.781039 10.295646 6.778836 0.000000 2.694923 8.192560 6.908695 8.037521 4.626165 7.204894 8.163349 4.895117 4.019768 6.261838 6.840470 4.846503 6.224667 5.828678 5.775211 2.178889 7.203711 4.911503 9.121125 7.055860 7.730650 5.645940 1.102942 10.509340 7.862755 6.995384 4.717685 3.709402 2.532039 3.109728 7.979052 3.816112 8.919730 9.104503 8.820318 5.324248 1.785371 0.000000 2.690604 8.175394 6.881086 8.055326 4.613161 7.194791 8.154389 4.880481 4.009955 6.244105 6.824380 4.838362 6.212908 5.826544 5.759532 2.178249 7.171778 4.967973 9.101557 7.071631 7.708126 5.706515 1.102823 10.491604 7.917919 6.974318 4.714779 3.697299 3.109256 2.533447 7.923409 3.943617 9.079444 8.903161 8.781245 5.432159 1.785732 1.797099 0.000000 8.184199 2.690900 6.533191 12.928463 7.246939 4.701666 4.803937 6.205968 6.816274 4.839536 3.996726 6.276171 4.890208 8.848364 7.410531 9.119863 9.314571 9.933742 2.178684 11.602729 10.697181 11.253113 10.506815 1.102518 13.997947 4.718474 7.027865 8.150991 9.124414 8.928646 8.677567 9.889900 3.112576 2.538407 11.200536 12.091243 11.263537 10.825814 10.659404 0.000000 8.176122 2.690618 6.531747 12.899961 7.235466 4.701314 4.806454 6.196894 6.808695 4.832409 3.992332 6.270846 4.886548 8.828512 7.398632 9.115586 9.315243 9.889012 2.178353 11.574921 10.691495 11.206868 10.503660 1.102453 13.952340 4.713029 7.023360 8.140943 8.941137 9.105296 8.700720 9.825830 2.537950 3.112286 11.207871 12.030113 11.262961 10.671789 10.805508 1.793979 0.000000 8.689127 3.399055 6.092728 12.407178 7.294939 5.861346 6.135373 6.473473 7.365846 5.055637 4.591417 7.083519 5.776340 8.507393 7.153856 9.802239 8.753332 9.723174 2.152100 11.134915 10.097648 10.962812 11.098175 1.104586 13.577844 4.593208 7.967530 8.281688 9.804289 9.786727 7.986877 9.841302 2.538389 2.538263 10.476542 11.881898 11.952184 11.260862 11.241834 1.786616 1.786755 0.000000 8.157893 11.957841 7.586556 2.134266 7.151075 12.551200 13.710328 8.491070 9.003437 9.518782 10.840412 10.374311 11.220655 5.227157 6.648440 8.927846 5.140005 4.255142 11.959886 2.790793 4.109824 2.909134 8.110322 13.438201 1.105529 9.347969 10.916805 6.622347 9.485114 9.717803 6.143826 4.742504 11.383173 11.590132 4.522529 2.417202 8.883058 7.397099 7.685965 14.047420 13.878105 13.626500 0.000000 8.068593 11.970741 7.602182 2.134298 7.114914 12.526616 13.688034 8.460215 8.945839 9.514831 10.835724 10.322478 11.193799 5.219887 6.642009 8.812673 5.137117 4.246774 11.995364 2.787015 4.108520 2.902075 7.957231 13.484818 1.105516 9.362472 10.850427 6.553747 9.546703 9.438038 6.142879 4.739795 11.563762 11.486697 4.524042 2.413935 8.717213 7.453905 7.310142 13.975181 14.037625 13.687215 1.816251 0.000000 9.501307 13.021292 8.410808 2.050669 8.286587 13.797052 14.965452 9.660277 10.286045 10.599489 11.964889 11.672682 12.450037 6.124826 7.602794 10.329965 5.698775 5.372890 12.892629 3.321530 4.418278 3.976352 9.526666 14.344302 1.098224 10.315071 12.267138 7.845280 10.983082 11.023319 6.586759 6.032043 12.355852 12.405164 4.461240 3.705511 10.306297 8.921928 8.965880 14.921343 14.880255 14.438548 1.804083 1.804257 0.000000 0.3386725 0.0951229 0.0744781 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= 275 275 275 275 275 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18145 NPrTT= 93250 LenC2= 14237 LenP2D= 43391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.18D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 268 271 272 272 272 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1160.78791253712 -1159.37970467649 1.408207860629 -1160.84168484405 -1.461980167562 -1161.18353046578 -0.341845621732 -1161.19667652064 -0.013146054858 -1161.25127749760 -0.054600976960 -1161.25324741599 -0.001969918389 -1161.25348812439 -0.000240708397 -1161.25359677877 -0.000108654378 -1161.25363527970 -0.000038500938 -1161.25364246390 -0.000007184198 -1161.25364420267 -0.000001738768 -1161.25363770822 0.000006494452 -1161.25363787643 -0.000000168209 -1161.25363804437 -0.000000167940 -1161.25363834280 -0.000000298430 -1161.25363837141 -0.000000028612 -1161.25363837331 -0.000000001902 -1161.25363837353 -0.000000000216 -1161.25363837367 -0.000000000140 -1161.25363837372 -0.000000000057 -1161.25363837 21 1.157706645894e+03 -6.845629751233e+03 2.447649253590e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.50830547e+00 -2.35637265e+00 2.64290493e-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 43 44 45 8 8 8 8 7 7 7 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 1 1 1 1 1 0.028633948 0.022670890 0.019608506 -0.026251458 -0.029561860 -0.018963893 -0.030980803 0.029970121 -0.004390110 0.011991666 0.025652093 0.007378915 -0.035262833 -0.023035369 0.003925776 0.197718588 0.025850804 0.003178926 -0.191608548 -0.021389175 -0.004037855 0.068941715 0.039959517 -0.004298781 -0.041967214 -0.029651038 0.006611992 -0.031773393 0.008207899 -0.001836302 0.017793033 0.030514968 -0.007283654 0.007481204 -0.020363525 0.004521805 -0.029467981 -0.010854220 -0.002332053 -0.011415513 -0.016681864 0.003923111 0.016926309 -0.000293134 -0.002466050 -0.000654332 -0.033557508 -0.018072248 0.013177059 0.013969812 0.002789650 0.013939212 -0.009211159 0.000985119 0.003287908 0.038739906 0.018340264 0.005050391 -0.012417988 -0.002647193 -0.002256614 0.019512173 0.004332673 -0.019866753 -0.019251416 -0.007041781 0.004784035 0.001499027 0.006301376 -0.005566300 -0.002995373 -0.006429769 0.021894479 -0.012895968 -0.001374776 0.011906723 0.004645195 -0.000785610 0.000641194 -0.005126289 0.001094173 0.006490927 -0.005072739 0.003491918 -0.004254289 0.004352560 -0.005544517 -0.006391810 -0.005399080 0.001284374 -0.004842805 0.002674974 -0.000472556 -0.004909111 -0.004619246 -0.002453534 0.006508180 0.004468737 -0.000694590 0.004309115 -0.004341660 0.005140789 0.004861621 0.002246649 0.001215356 0.006359019 -0.002117970 -0.000594152 -0.000722075 -0.004818254 -0.003409317 0.004683015 0.002948753 -0.004674893 0.000777612 -0.003694735 0.004912504 -0.004985861 -0.002568354 0.004199186 -0.000725910 0.003698797 -0.004770483 0.001165343 0.004760319 0.003382203 -0.004240708 -0.004523214 -0.005428545 -0.004785987 -0.006333589 0.002008525 0.003608003 0.004431531 0.001375518 0.197718588 0.028024625 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1161.32491669228 -1161.32495026197 -0.000033569698 -1161.32495035190 -0.000000089923 -1161.32495033662 0.000000015278 -1161.32495040481 -0.000000068191 -1161.32495040841 -0.000000003602 -1161.32495040838 0.000000000035 -1161.32495040848 -0.000000000102 -1161.32495040848 -0.000000000004 -1161.32495041 9 1.155805248360e+03 -6.760794240966e+03 2.406871855538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825470. IVT= 274420 IEndB= 274420 NGot= 939524096 MDV= 49019567 LenX= 49019567 LenY= 48935026 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= 42195 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.940690 -18.936536 -18.895951 -18.859882 -14.302037 -14.271689 -14.177009 -10.135185 -10.129446 -10.129288 -10.119081 -10.117260 -10.082436 -10.075487 -10.075186 -10.071834 -10.046983 -10.037813 -10.028638 -10.025700 -10.014373 -10.010722 -10.004410 -10.002796 -9.992597 -1.200038 -1.120606 -1.114930 -1.075953 -1.073635 -1.000620 -0.970470 -0.897572 -0.884222 -0.847456 -0.821960 -0.817134 -0.800822 -0.788089 -0.773546 -0.737332 -0.731691 -0.697534 -0.687220 -0.671269 -0.664882 -0.658347 -0.645328 -0.629536 -0.608250 -0.600413 -0.599188 -0.590815 -0.570457 -0.564328 -0.558013 -0.550353 -0.550264 -0.546221 -0.541790 -0.530657 -0.520855 -0.505928 -0.504188 -0.495759 -0.488510 -0.487018 -0.480781 -0.474638 -0.470543 -0.470116 -0.463698 -0.454952 -0.448119 -0.446471 -0.442994 -0.434289 -0.427569 -0.422468 -0.421330 -0.414926 -0.413172 -0.393802 -0.379408 -0.375896 -0.351515 -0.334783 -0.329558 -0.328099 -0.300630 -0.263832 -0.256190 -0.187310 -0.169357 -0.148750 -0.140044 -0.094950 -0.087860 -0.084232 -0.054412 -0.051682 -0.040994 -0.033132 -0.028209 -0.021014 -0.010281 -0.009555 0.002475 0.009006 0.012393 0.015930 0.023305 0.031621 0.039098 0.044684 0.047122 0.052760 0.056391 0.057859 0.060542 0.068808 0.069541 0.078529 0.079319 0.080563 0.086460 0.086725 0.089621 0.090718 0.099705 0.103805 0.114295 0.117156 0.119561 0.131299 0.134533 0.141743 0.145082 0.149062 0.154155 0.159107 0.161494 0.166796 0.172743 0.173663 0.177385 0.180310 0.181325 0.187506 0.191449 0.194599 0.197635 0.199864 0.211766 0.213750 0.220848 0.222193 0.230600 0.232665 0.238947 0.243155 0.245371 0.255211 0.264147 0.266204 0.268368 0.272977 0.278215 0.281866 0.287245 0.291640 0.297358 0.300844 0.310286 0.311927 0.316946 0.325782 0.332136 0.332989 0.341926 0.343386 0.353187 0.363702 0.383076 0.386195 0.391339 0.404601 0.409579 0.414394 0.416699 0.434925 0.443250 0.450028 0.469284 0.496405 0.500604 0.503916 0.514428 0.528224 0.539104 0.548377 0.549796 0.561871 0.581303 0.629448 0.642772 0.655272 0.660694 0.683121 0.686137 0.691566 0.709417 0.711666 0.719479 0.726100 0.750050 0.761226 0.770801 0.773719 0.783202 0.793928 0.818170 0.829044 0.844030 0.854457 0.864549 0.877122 0.893466 0.906004 0.918222 0.935966 0.942370 0.960947 0.963261 0.963773 0.971543 0.973917 0.975203 0.980535 0.983535 0.985622 1.003117 1.008157 1.029150 1.031548 1.051051 1.062165 1.070083 1.111418 1.113895 1.159847 1.170128 1.183545 1.206262 1.216176 1.227886 1.242278 1.288495 1.332794 1.377023 1.416927 1.630884 1.646871 1.683302 1.704880 22.112663 22.198294 22.375463 22.379417 22.385667 22.409283 22.424167 22.461376 22.461928 22.477669 22.514893 22.521120 22.525438 22.564711 22.572467 22.616404 22.629633 22.676362 31.107664 31.355259 31.390013 41.411074 41.436783 41.452090 41.454783 29.115527 29.116023 29.115994 29.116861 22.039797 22.047864 22.043514 15.955138 15.953858 15.956829 15.954864 15.954942 15.959537 15.959376 15.956882 15.953630 15.952074 15.958045 15.954525 15.953474 15.954130 15.954359 15.953926 15.956037 15.955974 2.449747 2.537769 2.494947 2.430086 2.555063 2.172430 1.897826 1.721010 1.590479 1.709464 1.547166 1.721895 1.714057 1.629833 1.775994 1.712507 1.517367 1.738534 1.617622 1.553382 1.534400 1.597001 1.547985 1.559876 1.681541 1.703146 1.559181 1.324621 1.736562 1.738557 1.146936 1.406576 1.503879 1.969185 1.513618 1.468522 1.163582 1.211976 1.376919 1.498965 1.298855 1.538688 1.632689 1.622604 1.408290 1.557231 1.572247 1.246660 1.659135 1.291527 1.146433 1.186983 1.937381 1.236305 1.940372 1.489506 1.426785 1.772860 1.634243 2.097046 1.721128 1.197169 2.401689 1.959504 1.803908 2.328722 2.053250 1.960154 1.732176 1.859723 1.566861 2.118628 2.005997 2.277001 2.126558 1.850756 1.791491 2.124764 1.315084 1.345002 1.437483 1.292197 1.232308 1.884059 1.775092 1.569166 1.725727 1.563299 1.690366 1.544162 1.346582 2.059980 1.366300 1.337899 1.537511 1.532172 1.431175 1.089881 1.398066 1.602146 1.214669 1.722674 0.987444 1.517947 1.521735 1.686342 1.176198 1.748643 1.595951 1.909329 1.588848 1.470347 1.187122 1.051577 1.236165 1.447666 1.303359 1.547835 1.377369 1.542239 1.583326 1.285196 1.213210 1.723510 1.860364 1.355544 1.613901 1.625699 1.773842 1.812521 1.886781 2.009678 1.381819 1.381272 2.029477 1.648783 1.909572 1.465339 2.282567 2.034283 1.716638 1.890342 2.333141 1.847815 1.541550 2.395150 1.761298 1.807552 2.223821 2.296920 1.477615 2.151906 2.038965 1.945455 2.376418 1.668490 2.277771 2.592167 1.564799 2.237426 2.412101 1.494118 1.551565 2.382794 2.598139 2.277643 2.453271 2.006980 2.425777 2.312713 2.025774 2.418482 3.175881 2.205383 2.511957 2.884229 2.157940 2.066664 2.404182 2.174202 2.466555 2.580026 2.590330 3.194852 2.656912 2.771453 2.725770 2.467848 2.646118 2.735030 2.660996 2.828807 2.743026 2.894716 2.944888 2.856965 2.919320 2.908727 2.838750 2.858146 2.870028 2.759646 2.809292 2.652735 2.956384 2.871437 2.892610 2.467717 2.781205 2.708779 2.661215 2.699355 2.468825 2.801472 2.655618 2.862137 2.692267 2.881175 2.927880 2.957345 2.897150 2.827392 2.939300 2.745024 2.830396 2.722891 3.118888 3.150563 3.057864 3.055233 3.071422 3.296361 3.196717 3.419083 3.072730 3.534236 5.103468 5.309661 5.379949 5.447425 57.412648 57.410248 57.403791 57.402961 57.406736 57.415085 57.390860 57.407223 57.406301 57.400963 57.383645 57.392854 57.383848 57.399970 57.393386 57.399392 57.384879 57.381590 80.073787 80.061168 80.070466 105.842757 105.840100 105.842688 105.841879 1.155805248360D+03 PT9684S 2017-07-28T22:09:45.000+02:00 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 43 44 45 O O O O N N N 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 H H H H H -0.265855 -0.242561 -0.226382 -0.209076 -0.470456 0.026838 0.156286 0.375959 0.206965 -0.426751 0.201411 -0.482962 0.333240 0.306241 0.143009 -0.268023 -0.334744 -0.397108 -0.274448 0.370282 -0.341022 -0.386046 -0.667338 -0.664762 -0.566453 0.358828 0.288080 0.359040 0.221336 0.231714 0.280716 0.212631 0.249590 0.219810 0.276738 0.265624 0.242097 0.209022 0.248079 0.215505 0.247894 0.241438 0.233332 0.231157 0.271125 1.00000 -14.27169 -14.17701 -10.13518 -10.12945 -10.12929 -10.11908 -10.11726 -10.08244 -10.07549 -10.07519 -10.07183 -10.04698 -10.03781 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0.000004169 322.2102999999998 AuxInfo=1/0/N:23,24,25,16,19,17,18,21,22,10,12,14,20,8,13,9,11,15,7,5,6,3,4,1,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,21.2,22.1/rA:45OOO1ONN2N1C3C3C3C3C3C3C3C3CC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s1s8;s8;s2s10;s9;s6s11s12;;s3s5s14;s1;s14;s14;s2;s4;s17s20;s18s20;s16;s19;s4;s10;s12;s5;s16;s16;s17;s18;s19;s19;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000104230 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H20N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.2102999999998 1 1 AuxInfo=1/0/N:23,24,25,16,19,17,18,21,22,10,12,14,20,8,13,9,11,15,7,5,6,3,4,1,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,21.2,22.1/rA:45OOO1ONN2N1C3C3C3C3C3C3C3C3CC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s1s8;s8;s2s10;s9;s6s11s12;;s3s5s14;s1;s14;s14;s2;s4;s17s20;s18s20;s16;s19;s4;s10;s12;s5;s16;s16;s17;s18;s19;s19;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6234.inp" -scrdir="/scratch/" chk=000104230-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000104230 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 16 16 16 16 14 14 14 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 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000078 0.000026 0.090719 0.025722 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.848075e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2036.7921483714 290 680 290 90 90 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 45 45 45 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 0 0 0 322.2102999999998 AuxInfo=1/0/N:23,24,25,16,19,17,18,21,22,10,12,14,20,8,13,9,11,15,7,5,6,3,4,1,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,21.2,22.1/rA:45OOO1ONN2N1C3C3C3C3C3C3C3C3CC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s1s8;s8;s2s10;s9;s6s11s12;;s3s5s14;s1;s14;s14;s2;s4;s17s20;s18s20;s16;s19;s4;s10;s12;s5;s16;s16;s17;s18;s19;s19;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.603909 0.000000 4.903092 4.861544 0.000000 8.106282 11.115348 6.414147 0.000000 2.602424 4.936917 2.343335 6.537323 0.000000 4.891615 2.658374 6.486647 12.080479 5.543609 0.000000 5.968231 3.320395 7.576357 13.248694 6.712141 1.169435 0.000000 2.379388 3.738984 2.912975 7.912947 1.378006 4.168566 5.336247 0.000000 1.387574 4.221628 4.353425 8.705939 2.402450 3.667317 4.799294 1.462017 0.000000 3.697670 2.469360 2.815830 8.735630 2.473897 3.670897 4.768585 1.419560 2.497665 0.000000 4.239340 1.367409 4.164117 10.123763 3.735361 2.397758 3.425806 2.447423 2.860835 1.403487 0.000000 2.474182 3.717869 5.331552 10.085904 3.684136 2.424063 3.496353 2.475930 1.387409 2.882693 2.522332 0.000000 3.747942 2.377522 5.245913 10.728796 4.191815 1.351818 2.520796 2.817313 2.427828 2.456207 1.449300 1.438603 0.000000 4.683236 6.904284 2.424568 4.220624 2.472353 7.944135 9.104643 3.797290 4.841190 4.515910 5.908019 6.154050 6.599544 0.000000 4.013455 5.425395 1.267674 5.694571 1.434177 6.572554 7.720376 2.523809 3.787141 3.054551 4.454656 4.984587 5.245416 1.479441 0.000000 1.493747 6.543356 6.395909 9.135342 4.092518 5.236213 6.154811 3.773971 2.482097 4.973836 5.228624 2.934210 4.370362 6.051771 5.492021 0.000000 6.096453 7.672867 2.835517 3.658577 3.760394 9.035748 10.175337 4.988778 6.161668 5.446347 6.846831 7.424736 7.716294 1.428764 2.475863 7.475844 0.000000 4.414334 7.788603 3.730577 3.740101 2.929283 8.425261 9.593942 4.294039 4.973179 5.325765 6.647350 6.356020 7.077688 1.424154 2.574182 5.576290 2.450785 0.000000 6.538097 1.507954 4.495519 10.907612 5.280964 4.164793 4.752860 4.354087 5.214727 2.935297 2.481574 5.001098 3.781619 6.807747 5.367937 7.659161 7.311515 7.900232 0.000000 6.850834 9.743207 5.089697 1.381625 5.165815 10.707353 11.874826 6.539099 7.373004 7.355519 8.742490 8.746084 9.355986 2.842400 4.319303 7.965595 2.440662 2.443185 9.573294 0.000000 7.037195 9.061728 4.230804 2.369306 4.928932 10.344806 11.495220 6.233597 7.295196 6.801303 8.204592 8.611829 9.010973 2.459251 3.775468 8.316005 1.395704 2.827530 8.701869 1.424486 0.000000 5.641517 9.169984 4.888229 2.485654 4.333760 9.822163 10.990129 5.698796 6.326103 6.713974 8.047347 7.712707 8.476543 2.464622 3.849961 6.656484 2.831736 1.405407 9.214179 1.423396 2.466679 0.000000 2.428739 7.930033 7.037387 8.585527 4.700686 6.755586 7.675554 4.789485 3.737148 6.126296 6.583923 4.421007 5.845323 6.153378 5.955276 1.522565 7.551176 5.346602 8.946102 7.561280 8.161158 6.169920 0.000000 7.923835 2.430398 5.936212 12.341623 6.798078 4.781609 5.030791 5.826685 6.564766 4.416982 3.721776 6.148191 4.791172 8.291221 6.867605 8.948272 8.714576 9.411100 1.520955 11.024381 10.093456 10.713291 10.299175 0.000000 8.404705 12.027392 7.508698 1.474364 7.240640 12.730841 13.898138 8.609097 9.201064 9.588665 10.940579 10.586839 11.386565 5.161797 6.629386 9.239164 4.900099 4.315778 11.962054 2.461722 3.735742 2.911634 8.462805 13.432666 0.000000 4.534074 2.794733 2.070404 8.368831 2.708194 4.579835 5.609751 2.154804 3.471919 1.091316 2.188869 3.972763 3.465876 4.195737 2.730937 5.903418 4.879883 5.244515 2.658041 7.009159 6.270852 6.569495 6.939966 4.174153 9.355449 0.000000 2.793782 4.569252 6.377519 10.787052 4.575414 2.671366 3.506266 3.482111 2.174559 3.973823 3.501318 1.091701 2.191978 7.012400 5.940149 2.656645 8.335326 7.051809 5.944609 9.480440 9.463025 8.356093 4.173019 6.980112 11.172059 5.064244 0.000000 2.076464 5.755382 3.246461 6.253764 1.026282 5.985327 7.147978 2.026000 2.455811 3.345570 4.472997 3.841248 4.654661 2.606937 2.122779 3.475155 4.021665 2.521440 6.232302 4.932253 4.984310 3.877735 3.832548 7.739971 6.767009 3.712568 4.550665 0.000000 2.117975 6.500628 6.818019 9.786585 4.589356 4.978434 5.813141 4.105712 2.755949 5.169467 5.249365 2.879912 4.261804 6.633917 5.992357 1.107610 8.056110 6.206807 7.693717 8.608642 8.932156 7.304002 2.190530 8.908633 9.891558 6.146133 2.414773 4.078554 0.000000 2.117499 6.482813 6.795833 9.806194 4.582018 4.965583 5.801488 4.093731 2.746563 5.153084 5.232548 2.869314 4.247688 6.637779 5.983095 1.107689 8.033184 6.257134 7.674923 8.626791 8.918108 7.356106 2.190411 8.891693 9.940060 6.127507 2.410069 4.073089 1.810793 0.000000 6.576897 7.285980 2.467821 4.536909 4.057570 8.931890 10.034227 5.100094 6.416860 5.267550 6.629211 7.575084 7.662251 2.172091 2.635762 8.021239 1.094115 3.435007 6.731550 3.439345 2.168751 3.925653 8.267947 8.056504 5.867799 4.518767 8.558252 4.553186 8.561754 8.515531 0.000000 3.514051 7.571915 4.124869 4.617255 2.652820 7.871323 9.029141 3.895286 4.279815 5.118343 6.331649 5.659762 6.548295 2.211134 2.865746 4.561886 3.463574 1.097409 7.891565 3.418516 3.924111 2.138179 4.263994 9.411091 4.939370 5.263695 6.244996 1.913204 5.196009 5.295954 4.365257 0.000000 6.467371 2.123675 4.040642 10.371071 5.000170 4.639609 5.314814 4.221122 5.212634 2.864499 2.745300 5.173284 4.094213 6.344716 4.954546 7.664909 6.794684 7.461649 1.105907 9.054526 8.165785 8.740565 8.879089 2.194821 11.441588 2.404944 6.160568 5.972175 7.646584 7.838520 6.205951 7.506881 0.000000 6.477188 2.123646 4.042285 10.406233 5.016272 4.639795 5.312462 4.233945 5.222132 2.875919 2.751232 5.179419 4.098282 6.371917 4.971782 7.669631 6.793146 7.520726 1.105844 9.089764 8.172707 8.799692 8.882424 2.194803 11.497064 2.414851 6.165439 5.985399 7.861474 7.630511 6.172570 7.590666 1.808760 0.000000 8.096391 9.756107 4.895532 2.550641 5.901213 11.210537 12.346408 7.160925 8.290980 7.602072 8.996765 9.580791 9.893764 3.459598 4.653789 9.394581 2.178256 3.920516 9.255789 2.170369 1.093346 3.446338 9.251489 10.579469 4.023991 6.965659 10.464468 6.032046 10.007188 9.978163 2.527703 5.016690 8.700773 8.690680 0.000000 5.828139 9.899105 5.853420 2.780075 4.980246 10.312192 11.470103 6.293957 6.708546 7.431634 8.708673 8.083232 8.987053 3.449761 4.735667 6.635245 3.924877 2.165429 10.060989 2.195419 3.462988 1.093187 5.912239 11.572988 2.610648 7.405389 8.609057 4.339369 7.283603 7.367669 5.018727 2.441316 9.604523 9.681049 4.354037 0.000000 3.395559 8.699254 8.123025 9.502699 5.781972 7.252035 8.065305 5.774772 4.601738 7.061796 7.384657 5.056229 6.494312 7.247706 7.055338 2.156879 8.638606 6.395064 9.805636 8.541870 9.207290 7.135355 1.104386 11.104899 9.267882 7.929156 4.588560 4.932768 2.534402 2.531934 9.368545 5.309572 9.780765 9.781040 10.295646 6.778837 0.000000 2.694923 8.192560 6.908695 8.037521 4.626165 7.204894 8.163349 4.895117 4.019768 6.261838 6.840471 4.846503 6.224668 5.828678 5.775211 2.178889 7.203711 4.911503 9.121125 7.055860 7.730651 5.645940 1.102942 10.509341 7.862755 6.995384 4.717685 3.709402 2.532038 3.109729 7.979052 3.816112 8.919730 9.104503 8.820318 5.324248 1.785371 0.000000 2.690604 8.175394 6.881086 8.055326 4.613161 7.194791 8.154390 4.880481 4.009956 6.244105 6.824381 4.838362 6.212908 5.826544 5.759532 2.178249 7.171779 4.967973 9.101557 7.071631 7.708126 5.706515 1.102823 10.491605 7.917919 6.974318 4.714779 3.697299 3.109256 2.533448 7.923409 3.943616 9.079444 8.903162 8.781245 5.432159 1.785733 1.797098 0.000000 8.184199 2.690900 6.533191 12.928463 7.246939 4.701666 4.803938 6.205969 6.816274 4.839536 3.996726 6.276172 4.890208 8.848365 7.410532 9.119863 9.314571 9.933742 2.178685 11.602729 10.697182 11.253114 10.506816 1.102518 13.997948 4.718474 7.027865 8.150992 9.124415 8.928646 8.677568 9.889901 3.112577 2.538407 11.200537 12.091244 11.263538 10.825815 10.659405 0.000000 8.176122 2.690618 6.531747 12.899960 7.235466 4.701314 4.806455 6.196895 6.808695 4.832409 3.992332 6.270846 4.886548 8.828511 7.398632 9.115586 9.315242 9.889012 2.178353 11.574920 10.691496 11.206868 10.503661 1.102453 13.952340 4.713028 7.023360 8.140943 8.941138 9.105296 8.700719 9.825830 2.537950 3.112285 11.207872 12.030114 11.262962 10.671789 10.805508 1.793979 0.000000 8.689127 3.399056 6.092728 12.407178 7.294939 5.861346 6.135374 6.473474 7.365846 5.055637 4.591417 7.083519 5.776340 8.507393 7.153856 9.802239 8.753332 9.723174 2.152100 11.134914 10.097648 10.962812 11.098175 1.104586 13.577845 4.593207 7.967530 8.281688 9.804289 9.786727 7.986877 9.841302 2.538389 2.538263 10.476543 11.881899 11.952184 11.260862 11.241835 1.786616 1.786754 0.000000 8.157893 11.957842 7.586557 2.134267 7.151076 12.551200 13.710328 8.491070 9.003437 9.518782 10.840412 10.374311 11.220655 5.227157 6.648440 8.927845 5.140005 4.255143 11.959886 2.790794 4.109824 2.909134 8.110323 13.438202 1.105529 9.347970 10.916805 6.622348 9.485115 9.717803 6.143826 4.742504 11.383174 11.590133 4.522529 2.417202 8.883059 7.397099 7.685965 14.047421 13.878105 13.626500 0.000000 8.068593 11.970741 7.602183 2.134298 7.114914 12.526616 13.688035 8.460215 8.945839 9.514832 10.835724 10.322478 11.193800 5.219887 6.642009 8.812673 5.137118 4.246774 11.995364 2.787016 4.108520 2.902075 7.957231 13.484819 1.105515 9.362473 10.850427 6.553747 9.546703 9.438039 6.142879 4.739795 11.563763 11.486698 4.524042 2.413935 8.717214 7.453905 7.310142 13.975182 14.037625 13.687216 1.816251 0.000000 9.501307 13.021292 8.410807 2.050669 8.286587 13.797051 14.965452 9.660276 10.286045 10.599489 11.964888 11.672681 12.450038 6.124826 7.602794 10.329964 5.698776 5.372890 12.892629 3.321530 4.418277 3.976352 9.526666 14.344302 1.098224 10.315071 12.267137 7.845280 10.983082 11.023319 6.586759 6.032043 12.355852 12.405165 4.461239 3.705511 10.306297 8.921928 8.965880 14.921343 14.880254 14.438548 1.804083 1.804257 0.000000 C18H20N3O4(1+) 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 0 0 0 322.2102999999998 AuxInfo=1/0/N:23,24,25,16,19,17,18,21,22,10,12,14,20,8,13,9,11,15,7,5,6,3,4,1,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,21.2,22.1/rA:45OOO1ONN2N1C3C3C3C3C3C3C3C3CC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s1s8;s8;s2s10;s9;s6s11s12;;s3s5s14;s1;s14;s14;s2;s4;s17s20;s18s20;s16;s19;s4;s10;s12;s5;s16;s16;s17;s18;s19;s19;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3386725 0.0951229 0.0744781 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= 18145 NPrTT= 93250 LenC2= 14237 LenP2D= 43391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.18D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 269 270 271 272 272 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1160.88853709509 -1159.52081229789 1.367724797198 -1160.90901682854 -1.388204530648 -1161.24404366186 -0.335026833320 -1161.19938129673 0.044662365136 -1161.28503192936 -0.085650632632 -1161.32362153186 -0.038589602499 -1161.32445716390 -0.000835632043 -1161.32480929778 -0.000352133882 -1161.32491949695 -0.000110199167 -1161.32492610535 -0.000006608404 -1161.32495016521 -0.000024059860 -1161.32493967413 0.000010491078 -1161.32495070810 -0.000011033967 -1161.32495441475 -0.000003706650 -1161.32495712659 -0.000002711838 -1161.32495728607 -0.000000159480 -1161.32495729391 -0.000000007837 -1161.32495729407 -0.000000000167 -1161.32495729413 -0.000000000061 -1161.32495729410 0.000000000035 -1161.32495729 21 1.155805211247e+03 -6.760794068573e+03 2.406871751660e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274900 IEndB= 274900 NGot= 402653184 MDV= 402479315 LenX= 402479315 LenY= 402394774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652440 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 5.30D+03 5.70D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 2.86D+03 1.24D+01. 135 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 8.87D+00 2.70D-01. 135 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 3.73D-03 9.85D-03. 99 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 6.24D-07 6.78D-05. 18 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 6.42D-11 7.45D-07. 2 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 7.36D-15 6.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 659 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 607.097 -10.669 259.166 -0.626 3.569 110.113 1571.829 -84.209 492.989 -5.903 12.206 171.814 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6445.600S 2017-07-28T22:37:26.000+02:00 -18.94069 -18.93653 -18.89595 -18.85989 -14.30204 -14.27169 -14.17701 -10.13519 -10.12945 -10.12929 -10.11909 -10.11726 -10.08244 -10.07549 -10.07518 -10.07184 -10.04699 -10.03781 -10.02863 -10.02570 -10.01437 -10.01072 -10.00441 -10.00280 -9.99260 -1.20004 -1.12061 -1.11493 -1.07596 -1.07364 -1.00062 -0.97047 -0.89757 -0.88422 -0.84746 -0.82196 -0.81714 -0.80082 -0.78809 -0.77355 -0.73733 -0.73169 -0.69754 -0.68722 -0.67127 -0.66488 -0.65835 -0.64533 -0.62954 -0.60825 -0.60041 -0.59919 -0.59081 -0.57046 -0.56433 -0.55801 -0.55035 -0.55026 -0.54622 -0.54179 -0.53066 -0.52086 -0.50593 -0.50419 -0.49576 -0.48851 -0.48702 -0.48078 -0.47464 -0.47054 -0.47012 -0.46370 -0.45495 -0.44812 -0.44647 -0.44299 -0.43429 -0.42757 -0.42247 -0.42133 -0.41493 -0.41317 -0.39380 -0.37941 -0.37590 -0.35152 -0.33478 -0.32956 -0.32810 -0.30063 -0.26383 -0.25619 -0.18731 -0.16936 -0.14875 -0.14004 -0.09495 -0.08786 -0.08423 -0.05441 -0.05168 -0.04099 -0.03314 -0.02821 -0.02101 -0.01028 -0.00955 0.00248 0.00901 0.01239 0.01593 0.02331 0.03162 0.03910 0.04469 0.04712 0.05276 0.05639 0.05786 0.06054 0.06881 0.06954 0.07853 0.07932 0.08056 0.08646 0.08672 0.08962 0.09072 0.09971 0.10381 0.11424 0.11716 0.11955 0.13130 0.13454 0.14175 0.14508 0.14906 0.15415 0.15909 0.16149 0.16679 0.17275 0.17365 0.17739 0.18029 0.18135 0.18750 0.19146 0.19463 0.19764 0.19986 0.21177 0.21375 0.22085 0.22220 0.23059 0.23267 0.23895 0.24314 0.24538 0.25518 0.26414 0.26620 0.26835 0.27298 0.27822 0.28186 0.28722 0.29164 0.29737 0.30083 0.31028 0.31192 0.31693 0.32578 0.33214 0.33300 0.34193 0.34337 0.35319 0.36371 0.38304 0.38620 0.39134 0.40456 0.40955 0.41440 0.41669 0.43493 0.44324 0.45003 0.46928 0.49641 0.50061 0.50393 0.51442 0.52821 0.53911 0.54836 0.54979 0.56186 0.58129 0.62945 0.64275 0.65526 0.66069 0.68312 0.68614 0.69156 0.70940 0.71165 0.71948 0.72610 0.75005 0.76122 0.77079 0.77372 0.78320 0.79393 0.81816 0.82904 0.84403 0.85445 0.86456 0.87712 0.89347 0.90601 0.91822 0.93596 0.94235 0.96094 0.96323 0.96375 0.97154 0.97392 0.97520 0.98053 0.98353 0.98559 1.00312 1.00813 1.02914 1.03155 1.05108 1.06215 1.07009 1.11141 1.11390 1.15985 1.17014 1.18355 1.20626 1.21617 1.22790 1.24228 1.28850 1.33280 1.37702 1.41692 1.63089 1.64688 1.68330 1.70487 22.11266 22.19830 22.37546 22.37942 22.38567 22.40928 22.42416 22.46138 22.46193 22.47767 22.51489 22.52112 22.52544 22.56471 22.57247 22.61641 22.62963 22.67636 31.10767 31.35526 31.39001 41.41108 41.43678 41.45208 41.45478 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 43 44 45 O O O O N N N 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 H H H H H -0.305379 -0.238823 -0.256237 -0.234327 -0.464151 -0.009381 0.102929 0.308160 0.220593 -0.423053 0.231240 -0.471838 0.297437 0.266351 0.163752 -0.243415 -0.301812 -0.305579 -0.253849 0.339113 -0.342841 -0.365082 -0.677582 -0.668842 -0.533677 0.364364 0.294089 0.376076 0.231463 0.231478 0.281951 0.197007 0.243697 0.244319 0.275388 0.256439 0.240183 0.236292 0.238205 0.241132 0.240944 0.238109 0.233822 0.233209 0.268122 1.00000 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 O O O O N N N C C C C C C C C C C C C C C C C C C -0.305379 -0.238823 -0.256237 -0.234327 -0.088074 -0.009381 0.102929 0.308160 0.220593 -0.058689 0.231240 -0.177749 0.297437 0.266351 0.163752 0.219526 -0.019861 -0.108572 0.234168 0.339113 -0.067453 -0.108643 0.037098 0.051343 0.201477 1.00000 -1.36468185e+00 2.21600603e+00 8.32547624e-02 6.07097404e+02 -1.06692874e+01 2.59166479e+02 -6.25608011e-01 3.56855552e+00 1.10112764e+02 -4.5660 -2.2867 -0.0011 -0.0006 -0.0005 6.3286 12.3404 25.2330 38.9164 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8602 25.2210 38.9119 42.1619 65.9920 77.6503 87.3892 88.8037 101.7904 106.2926 111.2710 124.9259 141.1300 153.7939 179.3154 188.9677 207.0689 213.4511 240.2783 243.5813 245.9537 252.5790 262.9645 306.4548 312.6246 328.9399 372.3525 388.1163 406.7478 409.7353 445.6836 459.2611 471.8425 488.5299 497.9659 506.9271 558.1446 598.6017 626.0594 630.9118 673.4377 676.9614 684.8618 717.3852 732.1580 749.2226 768.4948 787.1679 805.8433 818.8261 820.6316 827.6185 840.3211 847.6693 862.3055 867.1290 917.5470 926.7800 933.6797 970.1001 991.6824 1000.4607 1008.1985 1020.6291 1038.3533 1110.2225 1114.8251 1116.3381 1125.1084 1130.9651 1136.3078 1142.2049 1156.5683 1188.5617 1191.3002 1200.8770 1247.5188 1250.9660 1265.0716 1266.8007 1267.7427 1301.9164 1314.2616 1356.8769 1371.9458 1373.2380 1397.0384 1408.2181 1410.2434 1436.5672 1442.9795 1450.9835 1464.4567 1465.9900 1466.4285 1468.0438 1471.8640 1472.5223 1476.3240 1482.7503 1485.2830 1501.2346 1525.9149 1541.4755 1551.9520 1607.6125 1614.3233 1627.1165 2063.1401 2979.8699 2980.9555 3000.2423 3004.6953 3007.1372 3045.9100 3070.0181 3079.0601 3102.5532 3103.8745 3110.7148 3114.5966 3120.1977 3148.7113 3163.7393 3173.9403 3178.2088 3183.7757 3191.2551 3482.3605 3.6413 6.3956 4.3131 4.6890 5.4030 3.7002 3.7737 4.0218 4.7936 2.0793 1.9161 5.7992 4.2496 3.9748 4.9461 5.9284 1.3974 2.9780 3.2051 1.3393 1.2509 4.3486 3.6125 5.2718 7.8115 3.6937 7.6841 6.1891 3.1947 5.4487 3.9454 5.3780 5.6105 7.8215 5.5395 2.9383 7.0857 6.2547 6.6833 5.9698 6.5244 5.7531 3.5942 2.1690 5.7888 3.1408 5.9665 2.1238 1.3579 1.2865 1.1055 4.4860 1.2659 3.8306 1.6005 5.1846 1.3835 3.6839 1.4016 8.3693 3.1962 1.3455 2.2505 2.5538 3.5156 1.2574 2.2245 2.2042 1.3788 1.4281 1.4306 4.4576 1.3124 1.9301 2.2648 2.2494 1.4924 2.8301 3.0160 1.1380 1.1371 2.6914 1.5193 1.3675 1.5487 4.4342 2.3545 1.2630 1.3314 1.2161 3.8230 2.9856 1.0380 1.3926 1.0391 1.8942 1.2357 1.0500 1.1214 1.1293 1.1276 2.5204 3.7973 5.4195 5.2865 4.8911 5.8792 6.8835 13.8984 1.0557 1.0323 1.0553 1.0367 1.0379 1.1090 1.1093 1.1051 1.0987 1.0985 1.0898 1.1025 1.1029 1.1009 1.0890 1.0935 1.0926 1.0976 1.0931 1.0754 0.0003 0.0024 0.0038 0.0049 0.0139 0.0131 0.0170 0.0187 0.0293 0.0138 0.0140 0.0533 0.0499 0.0554 0.0937 0.1247 0.0353 0.0799 0.1090 0.0468 0.0446 0.1635 0.1472 0.2917 0.4498 0.2355 0.6277 0.5493 0.3114 0.5390 0.4617 0.6683 0.7360 1.0998 0.8093 0.4449 1.3005 1.3205 1.5434 1.4001 1.7434 1.5534 0.9933 0.6577 1.8283 1.0388 2.0761 0.7754 0.5196 0.5082 0.4386 1.8104 0.5267 1.6217 0.7012 2.2969 0.6862 1.8643 0.7199 4.6406 1.8520 0.7935 1.3478 1.5674 2.2333 0.9131 1.6289 1.6184 1.0284 1.0762 1.0883 3.4264 1.0343 1.6064 1.8938 1.9112 1.3685 2.6094 2.8439 1.0760 1.0767 2.6878 1.5462 1.4834 1.7175 4.9267 2.7075 1.4757 1.5601 1.4787 4.6900 3.7034 1.3116 1.7634 1.3166 2.4053 1.5772 1.3414 1.4400 1.4628 1.4656 3.3467 5.2094 7.5872 7.5020 7.4476 9.0271 10.7374 34.8555 5.5234 5.4048 5.5969 5.5144 5.5300 6.0621 6.1600 6.1731 6.2310 6.2354 6.2134 6.3013 6.3260 6.4306 6.4221 6.4903 6.5027 6.5553 6.5588 7.6837 1.3324 0.1410 1.6193 0.3972 0.1483 0.0415 1.8235 0.0944 0.0544 0.0996 5.6456 0.5949 12.3340 0.2566 4.1635 0.8502 0.8114 2.8204 0.2011 0.3938 2.3270 8.5860 5.7013 2.0757 6.7664 2.7419 0.0105 16.0979 0.9624 8.0088 2.7350 2.5094 5.3455 2.2894 7.5607 11.1827 0.5263 60.7363 0.4539 17.9896 9.4804 0.8791 0.6623 7.2815 26.8690 0.2599 2.9940 27.5231 50.3500 52.0558 16.7315 5.5696 6.7640 13.0121 46.8772 46.2964 38.3109 89.4895 0.5466 100.8955 18.8670 0.1354 96.3820 113.6480 84.6310 0.0690 0.3785 11.6537 39.0403 7.6071 6.7663 77.3619 36.4217 399.9656 186.4988 301.8667 63.1705 496.2088 378.3112 0.6889 0.6684 6.2146 9.2151 104.6696 24.9664 4.1130 136.7082 1.8093 88.3736 25.6283 22.9402 98.4599 17.2172 76.1572 17.5963 179.0249 33.5656 18.9433 4.5322 42.6686 32.6928 40.4572 800.0277 210.6100 107.1883 31.9400 1099.6953 11.5510 1078.0171 19.2846 61.3990 10.2209 6.0455 6.3921 17.2851 9.0607 31.5751 13.7057 8.5617 16.9138 24.5949 23.4447 13.7168 0.2814 7.1906 49.1040 3.9187 1.8012 84.3196 8 8 8 8 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