Gaussian 09 GINC-KIMIK2032 CBGUSER 000258037 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 264.1940999999998 0 1 AuxInfo=1/0/N:20,21,14,15,10,11,16,17,5,8,9,18,19,6,7,12,13,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:39O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s6;s7;s3s8;s4s9;s10;s11;s12s14;s13s15;s1s3;s2s4;s18;s19;s5;s5;s8;s9;s10;s11;s14;s15;s16;s17;s3;s4;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10284.inp" -scrdir="/scratch/" chk=000258037.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258037 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 17 18 19 20 20 20 21 21 21 18 19 12 18 32 13 19 33 6 7 22 23 8 10 9 11 12 24 13 25 14 26 15 27 16 17 16 28 17 29 30 31 20 21 34 35 36 37 38 39 1.2126 1.2134 1.4317 1.4154 1.0217 1.4327 1.4141 1.0217 1.5055 1.5067 1.1151 1.1137 1.4007 1.4035 1.4018 1.4029 1.4026 1.0963 1.4022 1.0951 1.3972 1.0866 1.3969 1.0883 1.4125 1.4117 1.3942 1.0901 1.3946 1.0901 1.0852 1.0849 1.505 1.5051 1.0976 1.1038 1.0976 1.0974 1.1037 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 18 13 13 19 6 6 6 7 7 22 5 5 8 5 5 9 6 6 12 7 7 13 6 6 14 7 7 15 3 3 8 4 4 9 10 10 16 11 11 17 12 12 14 13 13 15 1 1 3 2 2 4 18 18 18 34 34 35 19 19 19 37 37 38 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 18 32 32 19 33 33 7 22 23 22 23 23 8 10 10 9 11 11 12 24 24 13 25 25 14 26 26 15 27 27 8 16 16 9 17 17 16 28 28 17 29 29 14 30 30 15 31 31 3 20 20 4 21 21 34 35 36 35 36 36 37 38 39 38 39 39 126.3284 115.3804 118.2895 126.3074 115.3595 118.3331 113.5618 109.0903 110.8336 110.2034 108.2497 104.5181 119.5756 120.1838 120.2385 118.7234 121.1661 120.0872 119.5136 120.0103 120.4753 119.5741 120.3237 120.102 119.7703 120.2716 119.958 119.8421 120.1449 120.0107 122.4824 117.0174 120.5001 122.3426 117.0888 120.5681 120.87 119.658 119.472 120.9381 119.6074 119.4545 119.1072 121.0402 119.8525 118.9888 121.1111 119.9001 122.8284 123.7214 113.4502 122.865 123.6133 113.5214 112.5901 109.5536 112.6154 106.7676 108.2338 106.754 112.6555 109.5697 112.5166 106.8026 108.2326 106.7401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 18 18 32 32 12 12 32 32 19 19 33 33 13 13 33 33 7 7 22 22 23 23 6 6 22 22 23 23 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 6 6 24 24 7 7 25 25 6 6 26 26 7 7 27 27 3 3 8 8 4 4 9 9 10 10 28 28 11 11 29 29 1 1 1 3 3 3 2 2 2 4 4 4 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 12 12 12 12 18 18 18 18 13 13 13 13 19 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 8 16 8 16 1 20 1 20 9 17 9 17 2 21 2 21 8 10 8 10 8 10 9 11 9 11 9 11 12 24 12 24 14 26 14 26 13 25 13 25 15 27 15 27 3 16 3 16 4 17 4 17 16 28 16 28 17 29 17 29 14 30 14 30 15 31 15 31 12 30 12 30 13 31 13 31 34 35 36 34 35 36 37 38 39 37 38 39 -2.7109 177.3876 177.7778 -2.1237 -0.145 179.9167 179.3535 -0.5848 4.4459 -175.8079 -175.5303 4.2159 0.9214 -179.2735 -179.1031 0.702 -77.0266 103.499 46.3143 -133.1601 160.8671 -18.6073 147.8658 -33.887 25.1361 -156.6167 -88.6055 89.6417 -179.274 1.056 0.2001 -179.4699 179.3313 -0.7474 -0.1396 179.7817 178.6127 -1.565 0.3461 -179.8317 -178.7196 1.8339 -0.4961 -179.9426 179.9616 -0.1403 -0.37 179.5282 179.6755 -0.0621 -0.1471 -179.8847 0.0173 -179.9485 -179.9043 0.1299 0.3632 -179.6541 179.8105 -0.2068 179.9233 -0.1714 0.0197 179.925 -179.8226 0.1249 -0.0716 179.8758 0.0422 -179.8643 -179.9919 0.1016 -0.0796 179.9723 179.9377 -0.0104 118.7505 0.107 -118.5355 -61.3118 -179.9553 61.4022 118.6803 -0.0594 -118.6327 -61.1231 -179.8628 61.5639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67656 LenC2= 11089 LenP2D= 34829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.44D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00072 0.00295 0.00618 0.00739 0.01227 0.01370 0.01373 0.01504 0.01514 0.01543 0.01612 0.01793 0.01874 0.01934 0.01992 0.02043 0.02058 0.02069 0.02076 0.02080 0.02105 0.02113 0.02127 0.02145 0.02149 0.02309 0.02545 0.03774 0.03884 0.04600 0.06403 0.06775 0.06911 0.07619 0.08403 0.10328 0.13853 0.14724 0.15719 0.15966 0.15988 0.15999 0.16000 0.16001 0.16002 0.16004 0.16006 0.16007 0.16044 0.16083 0.16388 0.16412 0.17274 0.21589 0.21973 0.22047 0.22761 0.22973 0.23123 0.23491 0.23571 0.23680 0.24422 0.24662 0.24998 0.25150 0.25784 0.26230 0.31288 0.31414 0.31784 0.32095 0.32244 0.32527 0.33257 0.33520 0.33821 0.33868 0.33955 0.33967 0.33976 0.34350 0.34799 0.34850 0.35081 0.35243 0.35399 0.35555 0.36407 0.36710 0.39151 0.40981 0.41349 0.41523 0.41668 0.42537 0.44068 0.44095 0.44351 0.44528 0.45109 0.45560 0.45963 0.45987 0.46498 0.48223 0.52213 0.58739 0.82847 0.98631 RFO step: Lambda=-4.65607351D-08. 1 2 3 0.00284576 0.00000262 0.00000000 0.00000190 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 2.39208 2.39366 2.69639 2.63992 1.93170 2.69648 2.63821 1.93172 2.88458 2.89289 2.09190 2.09466 2.67880 2.67583 2.67357 2.67900 2.67828 2.06436 2.68188 2.06450 2.67266 2.07174 2.66745 2.07028 2.68861 2.68382 2.65845 2.07030 2.66235 2.07058 2.07504 2.07506 2.88938 2.88913 2.08667 2.08490 2.08619 2.08663 2.08570 2.08541 2.25155 2.00684 2.02476 2.25207 2.00588 2.02523 2.00866 1.91204 1.89569 1.89143 1.89711 1.85262 2.09099 2.10331 2.08880 2.08382 2.10898 2.08984 2.09524 2.10724 2.08070 2.09694 2.11059 2.07565 2.09820 2.09033 2.09466 2.09468 2.09060 2.09784 2.14993 2.04040 2.09286 2.14653 2.04545 2.09119 2.09951 2.09604 2.08763 2.10317 2.09487 2.08514 2.09176 2.09582 2.09561 2.09054 2.09610 2.09653 2.16116 2.12346 1.99856 2.16214 2.12212 1.99892 1.99206 1.89936 1.90094 1.89936 1.89755 1.87088 1.99180 1.90072 1.89955 1.89875 1.89821 1.87115 -0.02409 3.11580 3.12753 -0.01577 0.00685 -3.12996 3.13833 0.00152 0.04721 -3.10068 -3.09490 0.04040 0.00459 -3.13860 -3.13648 0.00351 -1.05684 2.09907 1.07912 -2.04815 3.09556 -0.03171 2.42675 -0.75018 0.27975 -2.89718 -1.72642 1.37983 -3.12508 0.01930 0.00231 -3.13650 3.12708 -0.01299 -0.00021 -3.14028 3.10438 -0.03960 -0.00227 3.13694 -3.10368 0.05093 0.00245 -3.12613 3.13690 -0.00294 -0.00743 3.13591 3.13478 -0.00036 -0.00448 -3.13962 -0.00127 3.14158 3.13879 -0.00154 0.00002 -3.13960 3.12854 -0.01108 -3.13849 0.00149 0.00146 3.14144 -3.13269 0.00311 0.00282 3.13861 0.00065 -3.13934 3.14098 0.00100 -0.00265 -3.13845 3.13697 0.00118 3.08575 0.96066 -1.07351 -0.06051 -2.18561 2.06341 -3.13460 1.02345 -1.01102 0.00855 -2.11659 2.13213 -0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 -0.00004 0.00004 0.00000 -0.00005 0.00005 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 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 0.00001 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 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-0.00007 -0.00005 -0.00008 0.00255 0.00257 0.00235 0.00254 0.00256 0.00234 -0.00273 -0.00290 -0.00308 -0.00323 -0.00340 -0.00359 2.39204 2.39357 2.69645 2.63993 1.93170 2.69653 2.63818 1.93171 2.88444 2.89297 2.09190 2.09467 2.67876 2.67587 2.67356 2.67897 2.67830 2.06437 2.68188 2.06451 2.67264 2.07173 2.66744 2.07027 2.68858 2.68382 2.65847 2.07031 2.66234 2.07058 2.07502 2.07506 2.88946 2.88920 2.08667 2.08488 2.08615 2.08662 2.08561 2.08545 2.25157 2.00678 2.02480 2.25206 2.00582 2.02531 2.00881 1.91214 1.89576 1.89134 1.89693 1.85254 2.09100 2.10335 2.08875 2.08371 2.10907 2.08985 2.09526 2.10735 2.08058 2.09692 2.11061 2.07566 2.09823 2.09030 2.09466 2.09468 2.09059 2.09784 2.14991 2.04038 2.09289 2.14654 2.04541 2.09121 2.09952 2.09604 2.08763 2.10318 2.09485 2.08515 2.09172 2.09585 2.09561 2.09052 2.09611 2.09655 2.16111 2.12352 1.99855 2.16209 2.12213 1.99896 1.99189 1.89944 1.90091 1.89938 1.89751 1.87104 1.99167 1.90081 1.89950 1.89890 1.89804 1.87129 -0.02296 3.11691 3.12859 -0.01473 0.00662 -3.13017 3.13817 0.00138 0.04683 -3.10097 -3.09506 0.04032 0.00482 -3.13785 -3.13647 0.00405 -1.05665 2.09936 1.07939 -2.04779 3.09582 -0.03135 2.42912 -0.74811 0.28195 -2.89528 -1.72398 1.38197 -3.12504 0.01943 0.00226 -3.13645 3.12714 -0.01297 -0.00006 -3.14017 3.10411 -0.03983 -0.00225 3.13700 -3.10328 0.05133 0.00255 -3.12602 3.13678 -0.00304 -0.00766 3.13571 3.13471 -0.00052 -0.00459 -3.13981 -0.00136 3.14145 3.13874 -0.00163 -0.00008 -3.13969 3.12844 -0.01117 -3.13830 0.00175 0.00163 -3.14150 -3.13261 0.00322 0.00298 3.13881 0.00057 -3.13948 3.14095 0.00090 -0.00269 -3.13852 3.13693 0.00110 3.08830 0.96323 -1.07116 -0.05798 -2.18304 2.06575 -3.13733 1.02055 -1.01410 0.00531 -2.11999 2.12854 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000010 0.009580 0.002846 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.208756e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 17 18 19 20 20 20 21 21 21 18 19 12 18 32 13 19 33 6 7 22 23 8 10 9 11 12 24 13 25 14 26 15 27 16 17 16 28 17 29 30 31 20 21 34 35 36 37 38 39 1.2658 1.2667 1.4269 1.397 1.0222 1.4269 1.3961 1.0222 1.5265 1.5308 1.107 1.1084 1.4176 1.416 1.4148 1.4177 1.4173 1.0924 1.4192 1.0925 1.4143 1.0963 1.4116 1.0955 1.4228 1.4202 1.4068 1.0956 1.4089 1.0957 1.0981 1.0981 1.529 1.5289 1.1042 1.1033 1.104 1.1042 1.1037 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 18 13 13 19 6 6 6 7 7 22 5 5 8 5 5 9 6 6 12 7 7 13 6 6 14 7 7 15 3 3 8 4 4 9 10 10 16 11 11 17 12 12 14 13 13 15 1 1 3 2 2 4 18 18 18 34 34 35 19 19 19 37 37 38 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 18 32 32 19 33 33 7 22 23 22 23 23 8 10 10 9 11 11 12 24 24 13 25 25 14 26 26 15 27 27 8 16 16 9 17 17 16 28 28 17 29 29 14 30 30 15 31 31 3 20 20 4 21 21 34 35 36 35 36 36 37 38 39 38 39 39 129.0042 114.9833 116.0102 129.0343 114.9285 116.0371 115.0875 109.552 108.6148 108.3709 108.6962 106.1476 119.8048 120.5109 119.6792 119.3943 120.8358 119.7391 120.0485 120.736 119.2153 120.1458 120.9279 118.9262 120.2178 119.767 120.0152 120.0163 119.7823 120.1971 123.1818 116.906 119.9121 122.9872 117.1954 119.8164 120.2932 120.0944 119.6123 120.503 120.027 119.4699 119.849 120.0814 120.0696 119.7791 120.0974 120.1226 123.8251 121.6654 114.5089 123.8815 121.5888 114.5297 114.1369 108.8253 108.9156 108.8252 108.7217 107.1935 114.1218 108.9032 108.8363 108.7904 108.7596 107.2089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 18 18 32 32 12 12 32 32 19 19 33 33 13 13 33 33 7 7 22 22 23 23 6 6 22 22 23 23 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 6 6 24 24 7 7 25 25 6 6 26 26 7 7 27 27 3 3 8 8 4 4 9 9 10 10 28 28 11 11 29 29 1 1 1 3 3 3 2 2 2 4 4 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 12 12 12 12 18 18 18 18 13 13 13 13 19 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 8 16 8 16 1 20 1 20 9 17 9 17 2 21 2 21 8 10 8 10 8 10 9 11 9 11 9 11 12 24 12 24 14 26 14 26 13 25 13 25 15 27 15 27 3 16 3 16 4 17 4 17 16 28 16 28 17 29 17 29 14 30 14 30 15 31 15 31 12 30 12 30 13 31 13 31 34 35 36 34 35 36 37 38 39 37 38 -1.3803 178.5221 179.1941 -0.9035 0.3922 -179.3335 179.8129 0.0871 2.705 -177.6558 -177.3246 2.3146 0.2629 -179.8285 -179.7073 0.2013 -60.5527 120.2677 61.829 -117.3506 177.3627 -1.8169 139.0426 -42.9824 16.0287 -165.9962 -98.9167 79.0583 -179.0541 1.1056 0.1324 -179.708 179.1686 -0.744 -0.012 -179.9247 177.8676 -2.2689 -0.1299 179.7336 -177.828 2.9179 0.1401 -179.114 179.7313 -0.1683 -0.4259 179.6745 179.6096 -0.0205 -0.2566 -179.8867 -0.0729 179.9994 179.8395 -0.0882 0.0011 -179.8856 179.2521 -0.6346 -179.8223 0.0854 0.0835 -180.0088 -179.4899 0.1782 0.1613 179.8294 0.037 -179.8708 179.965 0.0573 -0.152 -179.82 179.7353 0.0674 176.8005 55.0416 -61.5074 -3.4672 -125.2261 118.2249 -179.5993 58.6394 -57.927 0.4897 -121.2715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.1940999999998 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3.060755 1.417663 3.548180 2.449746 3.874858 0.000000 3.000215 7.832255 1.426868 7.691250 3.851974 2.455649 4.503434 1.417286 5.538611 2.828362 4.632497 0.000000 5.981383 3.001410 7.190249 1.426915 3.852851 4.958554 2.456099 5.195646 1.419188 6.122414 2.830746 6.502623 0.000000 5.391492 8.689906 3.725352 8.587595 3.855293 2.453796 4.867744 2.829706 6.174122 1.414312 4.884262 2.448603 7.261454 0.000000 5.947780 5.388805 6.509611 3.727499 3.858971 4.431144 2.450375 4.720192 2.825604 5.263585 1.411551 5.744690 2.447324 6.195681 0.000000 4.397258 8.849999 2.428480 8.704829 4.362967 2.836599 5.208041 2.458457 6.415034 2.446752 5.206626 1.422753 7.429564 1.406792 6.409342 0.000000 6.256248 4.396531 7.253693 2.430115 4.366151 5.222188 2.835876 5.432625 2.456720 6.241175 2.448709 6.590422 1.420218 7.268051 1.408854 7.424960 0.000000 1.265832 8.050591 1.396985 7.877492 5.484466 4.497312 5.707715 3.083537 6.293533 5.278566 5.878110 2.548844 6.975604 4.985168 6.599001 3.774135 7.115993 0.000000 7.165683 1.266669 8.799579 1.396079 5.472935 6.736354 4.492399 6.891281 3.081115 7.987608 5.278291 8.245527 2.548391 9.178715 4.984451 9.297328 3.773924 8.341991 0.000000 2.443810 9.326822 2.462020 9.121077 7.013344 5.991312 7.196145 4.587728 7.725008 6.666078 7.288953 3.851080 8.304622 6.182591 7.897140 4.848988 8.385728 1.528993 9.569980 0.000000 8.323601 2.443499 10.119225 2.461447 7.001608 8.249504 5.986802 8.337937 4.585246 9.511816 6.667219 9.662647 3.850716 10.689128 6.184733 10.762167 4.850926 9.541813 1.528862 10.666320 0.000000 4.868011 4.387721 5.248906 4.980632 1.106984 2.164827 2.153391 2.856139 2.600006 3.253951 3.443887 4.184658 4.013855 4.464275 4.597993 4.839373 4.829980 5.520734 5.131251 7.026098 6.637296 0.000000 6.028975 5.364722 5.912611 5.524944 1.108446 2.153811 2.158706 3.446671 3.111650 2.604941 2.987611 4.608722 4.356031 4.016689 4.260773 4.833269 4.817971 6.482499 5.927364 8.005984 7.440494 1.771037 0.000000 2.207111 5.750881 2.742007 5.679694 2.761728 2.187631 3.025326 1.092412 3.683672 3.445522 3.547203 2.171050 4.630857 3.922021 4.517003 3.443394 4.987591 2.788851 6.142420 4.308109 7.529773 2.827129 3.825413 0.000000 5.518343 2.199422 6.651150 2.735108 2.756691 4.074099 2.187224 4.438519 1.092488 5.295415 3.446802 5.849680 2.169671 6.521407 3.917952 6.758406 3.439711 6.516466 2.779540 7.938128 4.297858 2.360845 3.288219 3.910436 0.000000 6.368290 7.622427 5.349900 7.622042 2.759340 2.179073 3.895228 3.442932 5.169287 1.096319 4.102761 3.924679 6.319793 2.180239 5.474916 3.438648 6.444958 6.359915 8.154192 7.759838 9.678201 3.493582 2.342419 4.353217 5.472952 0.000000 5.443917 6.364921 5.247056 5.351741 2.771057 2.784530 2.180108 3.354384 3.441512 3.257118 1.095544 4.197044 3.926229 4.116945 2.179063 4.524103 3.440741 5.765977 6.358431 7.149306 7.759924 3.808803 3.060199 3.657619 4.353721 3.494218 0.000000 6.426650 9.639611 4.595898 9.532928 4.734117 3.446422 5.769200 3.925263 7.107141 2.180460 5.702997 3.440410 8.185427 1.095558 6.994916 2.168510 8.133752 5.923301 10.138673 7.011703 11.657238 5.366086 4.700006 5.017566 7.461683 2.512065 4.843555 0.000000 6.499562 6.424184 6.883597 4.597811 4.739945 5.102109 3.443759 5.341765 3.921300 5.760499 2.177371 6.180955 3.438173 6.542964 1.095702 6.735157 2.168942 7.025319 5.922820 8.226830 7.014629 5.570080 5.075218 5.229387 5.013624 5.963550 2.510906 7.255568 0.000000 4.901128 9.893844 2.638584 9.719153 5.461015 3.934661 6.274748 3.453751 7.476009 3.441848 6.189143 2.189996 8.448587 2.175501 7.329011 1.098064 8.381436 4.031788 10.327828 4.800792 11.774844 5.915201 5.909843 4.349541 7.826585 4.345140 5.451384 2.498327 7.561857 0.000000 6.993236 4.903179 8.095110 2.642357 5.464193 6.290038 3.933948 6.430461 3.452832 7.288361 3.443052 7.529422 2.187896 8.270730 2.177934 8.382562 1.098076 7.868530 4.034569 9.042743 4.806634 5.906678 5.892563 5.938608 4.346142 7.487483 4.346651 9.120735 2.498977 9.300007 0.000000 3.222401 9.464184 1.022213 9.258394 5.899912 4.532380 6.415221 3.376821 7.340675 4.745226 6.405151 2.076760 8.156796 3.929340 7.321622 2.525784 8.147051 2.061298 9.816605 2.524165 11.135085 6.144184 6.685253 3.744307 7.645295 5.820259 5.942803 4.614582 7.602030 2.285052 8.967654 0.000000 7.333168 3.223091 8.872877 1.022222 5.897906 7.003656 4.531897 7.105109 3.376417 8.194067 4.749660 8.365783 2.076200 9.305156 3.934751 9.386557 2.529671 8.433199 2.060786 9.602929 2.524119 5.925296 6.368191 6.398821 3.737359 8.388189 5.824276 10.240830 4.619972 10.371169 2.291976 9.844621 0.000000 3.367538 10.249620 2.574474 10.008104 7.523319 6.341589 7.807507 5.000822 8.478731 6.800129 7.806722 3.990956 9.103141 6.096909 8.477240 4.700468 9.102153 2.222139 10.509276 1.104218 11.653755 7.620445 8.445128 4.943028 8.735774 7.892677 7.521126 6.794795 8.725280 4.405398 9.777239 2.182545 10.493290 0.000000 2.731660 9.419589 3.211129 9.002841 7.451859 6.532166 7.413296 5.129118 7.855897 7.289658 7.384167 4.529513 8.252633 6.880764 7.802447 5.580270 8.227746 2.154930 9.523625 1.103281 10.527552 7.514866 8.478258 4.723902 8.147423 8.372052 7.305735 7.731630 8.051094 5.568522 8.769208 3.332644 9.377423 1.795201 0.000000 2.772625 9.416098 3.169398 9.440820 7.446088 6.510219 7.705504 5.116642 8.109499 7.242089 7.967311 4.486890 8.735413 6.812279 8.599754 5.509195 8.968231 2.156605 9.740297 1.103965 10.780777 7.299080 8.453163 4.745111 8.183486 8.323016 7.912712 7.650300 9.022309 5.479080 9.636153 3.266755 9.962379 1.794596 1.776525 0.000000 8.668672 3.367982 10.470584 2.573147 7.514770 8.712154 6.338069 8.765363 4.998598 9.962979 6.802065 10.054149 3.989585 11.110601 6.100171 11.157318 4.702427 9.870254 2.221824 10.948740 1.104197 7.284306 7.964599 7.954391 4.933459 10.142617 7.893915 12.075008 6.798779 12.150203 4.411045 11.470636 2.180900 11.929100 10.710023 11.132057 0.000000 9.210309 2.753910 10.925962 3.187719 7.446481 8.792392 6.525409 9.015635 5.130868 9.992469 7.267775 10.379838 4.506895 11.235824 6.840906 11.415076 5.535885 10.416961 2.156137 11.589657 1.103704 7.045194 7.750617 8.270948 4.744855 10.055009 8.350196 12.164198 7.682116 12.455862 5.511038 11.945764 3.295423 12.563912 11.506127 11.686230 1.795139 0.000000 8.190562 2.748451 10.140133 3.192383 7.424463 8.587095 6.507026 8.530548 5.109492 9.907837 7.265976 9.807836 4.509606 11.023951 6.856711 10.985391 5.558325 9.441819 2.155161 10.471673 1.103554 6.945571 7.963172 7.640742 4.702890 10.160748 8.344555 12.029823 7.706469 11.965792 5.549701 11.153164 3.305255 11.501567 10.320374 10.484417 1.794671 1.776710 0.000000 0.4449482 0.1444914 0.1252811 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= 235 235 236 237 237 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67656 LenC2= 11101 LenP2D= 34836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.11D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 233 233 234 234 234 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -916.930845173248 -916.845779279776 0.085065893471 -917.226719169377 -0.380939889601 -917.277502959374 -0.050783789997 -917.393046452170 -0.115543492795 -917.396717951903 -0.003671499734 -917.397265783710 -0.000547831807 -917.397366828400 -0.000101044689 -917.397371342981 -0.000004514582 -917.397376746010 -0.000005403028 -917.397376798825 -0.000000052815 -917.397377195117 -0.000000396293 -917.397377376262 -0.000000181145 -917.397377393741 -0.000000017480 -917.397377395478 -0.000000001737 -917.397377395473 0.000000000005 -917.397377395518 -0.000000000045 -917.397377396 17 9.137537151587e+02 -5.180703688785e+03 1.828331899894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.60575022e-01 -3.87299870e-01 -1.53139227e+00 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.062145660 0.033468946 0.021984840 -0.037063573 0.000819150 0.063511803 0.005785954 0.001946991 0.002186640 -0.004428129 -0.000273479 0.005009366 0.000054643 0.002814543 0.016211739 0.003966804 -0.004851729 0.007950029 0.000551192 0.001838084 0.001988420 0.007607206 0.009762820 0.000344593 -0.003047249 0.004017595 0.009164469 0.003130570 -0.002319861 0.001717809 -0.005829376 -0.004942993 -0.000422384 -0.014531314 0.010415668 -0.008830115 0.017734216 0.010542465 -0.002746929 -0.006114868 -0.011630149 -0.000766277 0.000580945 -0.005727251 -0.009944085 0.000662336 0.001720986 -0.000116812 0.000112702 0.001242176 0.001857996 -0.055658867 -0.040628777 -0.017746059 0.029170529 -0.007573134 -0.063996185 -0.007218346 0.015898486 -0.006034438 0.012067551 0.012404560 0.006003578 0.002200988 -0.002672209 -0.004483635 -0.003187783 -0.000094806 -0.002560211 -0.002695140 -0.003784356 0.000310796 0.000267238 -0.001750660 -0.003355932 0.003870031 -0.004048898 0.003109566 -0.003616238 -0.002255531 -0.000673160 -0.001868668 -0.003695422 0.000063503 0.000015888 -0.002065498 -0.003581795 -0.007787575 -0.000284492 -0.002916914 0.006511178 0.001982426 -0.005144545 -0.000671509 0.002115061 -0.000558860 0.001457314 0.001470780 0.001051365 -0.001172865 -0.004081778 -0.004179954 0.001868065 -0.002242792 0.001238461 -0.004379840 -0.002851570 0.002950081 0.003240040 -0.004284788 -0.002895219 -0.002394932 -0.002036428 -0.000255857 -0.001334776 0.001635862 -0.005445689 0.063996185 0.014341324 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -917.412170963960 -917.412191683502 -0.000020719542 -917.412191357284 0.000000326218 -917.412191745811 -0.000000388526 -917.412191754801 -0.000000008990 -917.412191758257 -0.000000003456 -917.412191758373 -0.000000000116 -917.412191758360 0.000000000013 -917.412191758 8 9.128344227197e+02 -5.156537379568e+03 1.816711626336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.735518 -18.733258 -14.044732 -14.042172 -10.008450 -10.006161 -9.953939 -9.950232 -9.912668 -9.909724 -9.909263 -9.908123 -9.907097 -9.904888 -9.904808 -9.903381 -9.899181 -9.898137 -9.893462 -9.893134 -9.890874 -0.950070 -0.947465 -0.863452 -0.860713 -0.778160 -0.767244 -0.715696 -0.693721 -0.687940 -0.672782 -0.656356 -0.652083 -0.617794 -0.574765 -0.570609 -0.553072 -0.532937 -0.516578 -0.513485 -0.480351 -0.461177 -0.440877 -0.436429 -0.430507 -0.426913 -0.408921 -0.405857 -0.403687 -0.400167 -0.383522 -0.378279 -0.368112 -0.363663 -0.361060 -0.360192 -0.351713 -0.349656 -0.344738 -0.342947 -0.339599 -0.319105 -0.314796 -0.311951 -0.303333 -0.297728 -0.292379 -0.264385 -0.260228 -0.222744 -0.212954 -0.202663 -0.200620 -0.195904 -0.190715 -0.050373 -0.046520 -0.037779 -0.030517 0.001210 0.003272 0.044057 0.047021 0.089216 0.091022 0.099584 0.102510 0.109485 0.112313 0.120300 0.125076 0.129212 0.134427 0.141446 0.143610 0.145988 0.157583 0.160204 0.165785 0.166519 0.167867 0.174703 0.182029 0.190781 0.194498 0.200785 0.201249 0.202540 0.215691 0.238116 0.242669 0.246017 0.247820 0.248793 0.254207 0.256603 0.263942 0.272313 0.278960 0.283500 0.284240 0.290085 0.297837 0.303216 0.309837 0.314814 0.319525 0.330844 0.335108 0.340183 0.345542 0.352565 0.357959 0.362136 0.365410 0.366823 0.376002 0.377189 0.382308 0.387197 0.394758 0.399047 0.408149 0.410573 0.416993 0.419445 0.420046 0.429236 0.436944 0.448431 0.458998 0.473064 0.485637 0.497371 0.503807 0.505822 0.514219 0.521398 0.531419 0.537987 0.542427 0.552662 0.574615 0.583410 0.596337 0.616097 0.621045 0.632207 0.636318 0.640934 0.653472 0.671813 0.684399 0.685640 0.712395 0.721082 0.741163 0.766885 0.772063 0.776906 0.777651 0.798281 0.821403 0.823362 0.831847 0.840615 0.869478 0.908331 0.914310 0.926385 0.935198 0.941901 0.948580 0.957573 0.961245 0.976587 0.979818 1.003003 1.022899 1.052160 1.054168 1.057105 1.074234 1.086682 1.092572 1.123268 1.134335 1.147235 1.165067 1.174407 1.180712 1.205270 1.222845 1.239091 1.254594 1.280578 1.365839 1.381681 1.405479 1.423805 1.431960 1.480998 1.492395 1.682280 1.687284 22.288589 22.373069 22.410258 22.412305 22.562372 22.566547 22.570589 22.580495 22.608733 22.611251 22.654410 22.659661 22.698160 22.716694 22.731914 22.788427 22.795039 31.491871 31.493782 41.545505 41.547572 29.117458 29.117517 22.044774 22.044781 15.958928 15.958972 15.956667 15.956645 15.955371 15.955450 15.954580 15.955872 15.955206 15.954601 15.955223 15.955774 15.954744 15.955463 15.952865 15.954380 15.953046 2.451694 2.450583 2.111603 2.114213 1.514698 1.553244 1.544930 1.573309 1.548003 1.620721 1.588979 1.603718 1.508167 1.593141 1.607381 1.494268 1.447794 1.588495 1.597738 1.360736 1.360127 1.240419 1.259560 1.517394 1.526129 1.293235 1.105228 1.108158 1.356863 1.283180 1.247019 1.254134 1.256628 1.214954 1.263100 1.164897 1.184718 2.127797 2.124030 1.257776 1.392091 1.430530 1.323910 1.333714 1.418051 1.512388 1.617681 1.596139 1.175737 1.205485 2.373662 2.369588 1.544767 1.536387 1.722225 1.749392 1.404974 1.451327 1.920128 1.894641 1.230242 1.231880 1.334645 1.388777 1.511973 1.538773 1.260150 1.231684 1.342918 1.261601 1.339274 1.305597 1.274203 1.172731 1.215769 1.449075 1.240780 1.000025 1.195320 0.970142 1.479834 1.503409 1.694411 1.372470 1.258549 1.583489 1.746626 1.363637 1.384116 1.357567 1.351729 1.367638 1.346088 1.380881 1.290592 1.297949 1.420456 1.454996 1.444324 1.433375 1.435698 1.316999 1.266821 1.491441 1.367646 1.410881 1.394979 1.517447 1.796365 2.075562 1.867507 1.713631 1.704325 1.855278 1.773656 2.292783 2.064958 1.805864 2.189839 2.086400 1.845303 2.235072 2.122215 1.888993 2.024560 1.577000 2.002766 2.279234 1.910052 1.846879 1.595767 1.911936 2.564454 2.991740 3.028996 2.085189 2.200971 2.154170 2.254798 2.088876 2.052516 1.889765 2.174487 2.256703 2.174464 2.283891 2.752487 2.461343 2.326844 2.785342 2.351911 2.282505 2.254854 2.543846 2.580033 2.343151 2.365616 2.380541 2.670191 2.669007 2.501319 3.044361 2.894366 2.415895 2.538868 2.588761 2.816610 2.908612 3.011553 2.868352 2.939331 2.929744 2.887086 2.945599 2.899583 2.904278 2.891115 3.065221 2.659425 2.599232 2.756638 2.888837 2.615803 2.595810 2.717609 2.799768 2.798754 2.652371 2.606442 2.835877 2.674419 2.630420 2.872303 2.682669 2.696914 3.030308 3.130761 2.929558 3.304058 3.432998 3.224446 3.224094 5.009613 4.966154 57.410473 57.405790 57.406350 57.406446 57.410585 57.407722 57.406501 57.408204 57.386970 57.387113 57.398827 57.396087 57.386825 57.401077 57.397662 57.382879 57.384621 80.072372 80.072417 105.846761 105.846764 9.128344227197D+02 PT12141.900S 2018-02-22T13:10:43.000+01:00 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 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.217961 -0.222857 -0.476195 -0.475046 -0.729571 0.554445 0.547301 -0.511509 -0.573359 -0.479044 -0.414866 0.478519 0.496173 -0.200603 -0.201889 -0.485323 -0.498242 0.227179 0.229974 -0.819651 -0.820010 0.233666 0.229023 0.316942 0.311540 0.248536 0.253995 0.224603 0.223135 0.226719 0.226494 0.302759 0.302949 0.240996 0.264416 0.241153 0.240168 0.263690 0.241752 0.00000 -10.00616 -9.95394 -9.95023 -9.91267 -9.90972 -9.90926 -9.90812 -9.90710 -9.90489 -9.90481 -9.90338 -9.89918 -9.89814 -9.89346 -9.89313 -9.89087 -0.95007 -0.94746 -0.86345 -0.86071 -0.77816 -0.76724 -0.71570 -0.69372 -0.68794 -0.67278 -0.65636 -0.65208 -0.61779 -0.57476 -0.57061 -0.55307 -0.53294 -0.51658 -0.51349 -0.48035 -0.46118 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0.57462 0.58341 0.59634 0.61610 0.62104 0.63221 0.63632 0.64093 0.65347 0.67181 0.68440 0.68564 0.71239 0.72108 0.74116 0.76689 0.77206 0.77691 0.77765 0.79828 0.82140 0.82336 0.83185 0.84062 0.86948 0.90833 0.91431 0.92639 0.93520 0.94190 0.94858 0.95757 0.96125 0.97659 0.97982 1.00300 1.02290 1.05216 1.05417 1.05710 1.07423 1.08668 1.09257 1.12327 1.13433 1.14723 1.16507 1.17441 1.18071 1.20527 1.22284 1.23909 1.25459 1.28058 1.36584 1.38168 1.40548 1.42381 1.43196 1.48100 1.49240 1.68228 1.68728 22.28859 22.37307 22.41026 22.41230 22.56237 22.56655 22.57059 22.58049 22.60873 22.61125 22.65441 22.65966 22.69816 22.71669 22.73191 22.78843 22.79504 31.49187 31.49378 41.54550 41.54757 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 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1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13252 0.85920 0.97311 0.86345 1.05662 1.25264 1.06961 0.24635 0.41291 0.38544 1.13251 0.85921 0.97254 0.86316 1.14046 1.16713 1.07216 0.36225 0.41528 0.27308 1.15917 0.83109 0.82638 0.74285 1.00119 0.99031 1.12235 0.21530 0.14487 0.42669 1.15917 0.83109 0.82669 0.74093 1.04322 1.06882 1.00193 0.29634 0.31863 0.17032 1.17421 0.81409 0.71779 0.74876 0.86173 0.94235 0.89362 0.09856 0.29408 0.17719 1.17442 0.81393 0.75628 0.40779 0.88656 0.90338 0.78256 -0.12484 -0.26495 0.10728 1.17443 0.81393 0.75749 0.39944 0.85109 0.83217 0.88763 -0.02237 -0.05623 -0.19645 1.17431 0.81392 0.74581 0.59920 0.88950 0.94735 0.79795 0.11594 0.21329 0.19768 1.17432 0.81395 0.74614 0.59915 0.85301 0.85424 0.92740 0.17386 0.20025 0.23416 1.17437 0.81406 0.74921 0.56442 0.90299 0.90949 0.80576 0.14024 0.17497 0.25228 1.17436 0.81403 0.74896 0.56498 0.87920 0.84895 0.89365 0.17372 0.23937 0.07046 1.17440 0.81405 0.76507 0.31402 0.91181 0.85092 0.80634 -0.15369 -0.10653 0.14391 1.17440 0.81405 0.76492 0.31473 0.82739 0.80714 0.93462 -0.00926 0.04611 -0.16164 1.17441 0.81413 0.75528 0.51598 0.90584 0.91503 0.78553 0.03219 0.11179 0.18774 1.17441 0.81413 0.75550 0.51727 0.85744 0.83411 0.91559 0.05149 0.13661 0.14147 1.17433 0.81410 0.74500 0.57084 0.90953 0.89579 0.82400 0.17945 0.11143 0.24942 1.17433 0.81410 0.74485 0.57093 0.88355 0.85610 0.89007 0.21619 0.19755 0.13147 1.17458 0.81420 0.79413 0.24286 0.86800 0.83637 0.76464 0.03967 0.10814 0.14135 1.17458 0.81420 0.79407 0.24187 0.84193 0.80420 0.82280 0.08548 0.12654 0.07390 1.17419 0.81431 0.72665 0.71729 0.89111 0.91982 0.92527 0.17705 0.20910 0.22738 1.17420 0.81431 0.72663 0.71750 0.89122 0.91410 0.93082 0.18370 0.21149 0.21838 0.50998 0.25319 0.51072 0.26508 0.50406 0.17926 0.50537 0.18393 0.51630 0.24555 0.51510 0.24032 0.51627 0.25974 0.51641 0.26163 0.51560 0.26564 0.51563 0.26639 0.49789 0.20155 0.49782 0.20147 0.51139 0.27724 0.50376 0.23783 0.50357 0.23861 0.51141 0.27726 0.50379 0.23957 0.50362 0.23750 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 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.251853 -0.257782 -0.460193 -0.457162 -0.722388 0.557586 0.558879 -0.494973 -0.576472 -0.487774 -0.407663 0.479705 0.487542 -0.197930 -0.198006 -0.473908 -0.479149 0.216082 0.220413 -0.782175 -0.782348 0.236827 0.224202 0.316682 0.310695 0.238152 0.244578 0.223990 0.221961 0.218769 0.217985 0.300556 0.300712 0.211375 0.258409 0.257826 0.211330 0.256646 0.258874 0.00000 -6.05600092e-01 -5.11132443e-01 -1.50082902e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5393 -1.2992 -3.8147 4.3139 -76.8765 -120.0398 -124.7492 7.5914 -5.2328 -7.0841 30.3453 -12.8180 -17.5274 7.5914 -5.2328 -7.0841 -41.1988 -32.1433 -26.1471 -3.0680 71.1723 -96.5347 -10.6384 -18.8867 -0.1553 -5.9630 -6542.7072 -2402.5051 -1052.2816 -300.4455 -216.9326 -471.6502 53.2100 -360.2595 76.9427 -1547.2505 -1552.3085 -593.0378 -72.2271 -113.5225 -280.1860 0 -917.4121918 8.417E-9 1.153E-5 22.5610232,-9.5298356,-13.0311876,5.6440023,-3.8904377,-5.2668761 C01 [X(C17H18N2O2)] -0.6056001 -0.5111324 -1.500829 @ -0.000033228 0.000009731 0.000007100 0.000030695 0.000015813 -0.000016853 0.000006102 -0.000021364 -0.000001636 -0.000017440 0.000009026 -0.000009583 -0.000015515 -0.000002679 0.000001198 0.000011204 -0.000005349 -0.000003909 -0.000000082 0.000005313 -0.000011716 0.000001017 -0.000007474 0.000000775 0.000008673 -0.000007027 0.000003417 -0.000011712 0.000003667 0.000009172 -0.000005224 0.000007836 0.000000652 -0.000004168 0.000015303 0.000008855 -0.000007948 0.000013325 0.000005039 0.000004391 0.000000679 -0.000004725 0.000011749 -0.000005269 0.000001583 0.000002212 -0.000002210 -0.000004416 -0.000006647 -0.000007515 -0.000003532 0.000027950 -0.000014763 -0.000006334 -0.000005424 -0.000043519 -0.000000764 -0.000022216 -0.000027491 0.000003105 0.000013593 -0.000034381 -0.000026059 0.000001097 -0.000001825 0.000002070 0.000007826 0.000003813 -0.000002980 -0.000002306 0.000003594 -0.000002226 -0.000002664 -0.000001679 0.000000589 -0.000000838 -0.000000077 -0.000000266 -0.000000806 0.000004091 -0.000001026 -0.000001609 0.000000440 0.000000114 -0.000000053 0.000001494 -0.000000213 0.000000624 -0.000001375 -0.000001152 0.000002034 0.000002045 0.000000674 0.000007310 0.000001401 0.000003597 -0.000005892 -0.000004669 0.000009123 -0.000001569 0.000023634 0.000004866 -0.000001774 0.000004324 0.000001165 0.000021800 0.000015136 -0.000007240 0.000006657 0.000007524 0.000017881 -0.000013811 0.000026447 0.000012604 -0.000004006 0.000014030 0.000011048 264.1940999999998 AuxInfo=1/0/N:20,21,14,15,10,11,16,17,5,8,9,18,19,6,7,12,13,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:39O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s6;s7;s3s8;s4s9;s10;s11;s12s14;s13s15;s1s3;s2s4;s18;s19;s5;s5;s8;s9;s10;s11;s14;s15;s16;s17;s3;s4;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000258037 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:20,21,14,15,10,11,16,17,5,8,9,18,19,6,7,12,13,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:39O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s6;s7;s3s8;s4s9;s10;s11;s12s14;s13s15;s1s3;s2s4;s18;s19;s5;s5;s8;s9;s10;s11;s14;s15;s16;s17;s3;s4;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11973.inp" -scrdir="/scratch/" chk=000258037-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000258037 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000038 0.099723 0.027751 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.170851e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1509.5791463393 246 576 246 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:20,21,14,15,10,11,16,17,5,8,9,18,19,6,7,12,13,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:39O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s6;s7;s3s8;s4s9;s10;s11;s12s14;s13s15;s1s3;s2s4;s18;s19;s5;s5;s8;s9;s10;s11;s14;s15;s16;s17;s3;s4;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.894994 0.000000 2.350029 8.445971 0.000000 6.767798 2.350561 8.266092 0.000000 4.954372 4.938563 5.049235 5.044719 0.000000 4.290848 6.240950 3.784046 6.219919 1.526454 0.000000 5.000218 4.284965 5.507193 3.782346 1.530849 2.579760 0.000000 2.926512 6.456827 2.501646 6.374659 2.547666 1.417560 3.170737 0.000000 5.356946 2.924644 6.365976 2.501055 2.543853 3.775652 1.414790 4.152435 0.000000 5.351560 7.476898 4.253744 7.435096 2.555350 1.415987 3.673305 2.449948 4.971892 0.000000 5.324109 5.349880 5.591464 4.256409 2.564780 3.060756 1.417664 3.548180 2.449745 3.874858 0.000000 3.000215 7.832256 1.426867 7.691251 3.851974 2.455649 4.503435 1.417287 5.538611 2.828362 4.632498 0.000000 5.981383 3.001409 7.190250 1.426914 3.852851 4.958554 2.456099 5.195646 1.419188 6.122415 2.830746 6.502624 0.000000 5.391493 8.689906 3.725352 8.587596 3.855293 2.453797 4.867745 2.829706 6.174123 1.414312 4.884263 2.448604 7.261455 0.000000 5.947780 5.388805 6.509611 3.727499 3.858972 4.431144 2.450376 4.720192 2.825603 5.263585 1.411551 5.744690 2.447324 6.195682 0.000000 4.397258 8.849999 2.428480 8.704830 4.362966 2.836599 5.208041 2.458457 6.415034 2.446752 5.206626 1.422753 7.429565 1.406792 6.409342 0.000000 6.256248 4.396530 7.253693 2.430115 4.366150 5.222188 2.835875 5.432625 2.456719 6.241175 2.448708 6.590422 1.420218 7.268051 1.408853 7.424960 0.000000 1.265832 8.050590 1.396985 7.877492 5.484465 4.497312 5.707715 3.083537 6.293533 5.278566 5.878110 2.548844 6.975604 4.985169 6.599001 3.774135 7.115993 0.000000 7.165683 1.266669 8.799579 1.396079 5.472935 6.736354 4.492399 6.891281 3.081115 7.987608 5.278290 8.245527 2.548390 9.178715 4.984451 9.297329 3.773923 8.341991 0.000000 2.443810 9.326822 2.462020 9.121077 7.013343 5.991313 7.196146 4.587729 7.725009 6.666078 7.288953 3.851081 8.304622 6.182591 7.897140 4.848989 8.385729 1.528993 9.569981 0.000000 8.323601 2.443499 10.119226 2.461446 7.001608 8.249504 5.986801 8.337937 4.585246 9.511816 6.667218 9.662647 3.850715 10.689128 6.184733 10.762166 4.850926 9.541812 1.528862 10.666320 0.000000 4.868011 4.387721 5.248906 4.980632 1.106984 2.164827 2.153391 2.856139 2.600006 3.253952 3.443887 4.184658 4.013855 4.464275 4.597994 4.839373 4.829979 5.520733 5.131251 7.026098 6.637296 0.000000 6.028976 5.364723 5.912611 5.524945 1.108447 2.153811 2.158707 3.446671 3.111651 2.604941 2.987611 4.608723 4.356031 4.016689 4.260774 4.833270 4.817971 6.482499 5.927365 8.005985 7.440494 1.771038 0.000000 2.207111 5.750881 2.742007 5.679695 2.761728 2.187632 3.025327 1.092413 3.683672 3.445523 3.547203 2.171050 4.630858 3.922021 4.517003 3.443395 4.987591 2.788850 6.142421 4.308109 7.529773 2.827129 3.825414 0.000000 5.518344 2.199422 6.651151 2.735108 2.756692 4.074099 2.187224 4.438519 1.092488 5.295415 3.446801 5.849681 2.169670 6.521408 3.917952 6.758406 3.439711 6.516466 2.779540 7.938129 4.297858 2.360845 3.288220 3.910437 0.000000 6.368291 7.622427 5.349900 7.622042 2.759340 2.179072 3.895228 3.442931 5.169288 1.096319 4.102761 3.924679 6.319793 2.180239 5.474917 3.438647 6.444957 6.359915 8.154192 7.759838 9.678201 3.493583 2.342419 4.353217 5.472952 0.000000 5.443917 6.364921 5.247056 5.351741 2.771058 2.784530 2.180108 3.354384 3.441512 3.257118 1.095545 4.197044 3.926229 4.116946 2.179064 4.524103 3.440741 5.765976 6.358431 7.149306 7.759924 3.808804 3.060199 3.657619 4.353722 3.494218 0.000000 6.426651 9.639611 4.595898 9.532928 4.734117 3.446422 5.769200 3.925263 7.107141 2.180460 5.702997 3.440410 8.185428 1.095558 6.994916 2.168510 8.133752 5.923301 10.138673 7.011704 11.657238 5.366086 4.700005 5.017566 7.461684 2.512064 4.843555 0.000000 6.499563 6.424184 6.883598 4.597811 4.739945 5.102110 3.443759 5.341765 3.921300 5.760499 2.177371 6.180955 3.438174 6.542965 1.095702 6.735157 2.168942 7.025319 5.922820 8.226831 7.014629 5.570080 5.075218 5.229387 5.013624 5.963551 2.510906 7.255568 0.000000 4.901128 9.893845 2.638584 9.719154 5.461014 3.934661 6.274749 3.453751 7.476009 3.441848 6.189144 2.189996 8.448588 2.175501 7.329012 1.098064 8.381436 4.031788 10.327828 4.800793 11.774844 5.915201 5.909843 4.349541 7.826585 4.345140 5.451384 2.498327 7.561857 0.000000 6.993237 4.903178 8.095111 2.642357 5.464193 6.290038 3.933948 6.430461 3.452832 7.288361 3.443052 7.529423 2.187897 8.270731 2.177934 8.382562 1.098077 7.868530 4.034568 9.042744 4.806634 5.906678 5.892563 5.938608 4.346142 7.487483 4.346651 9.120735 2.498977 9.300008 0.000000 3.222401 9.464183 1.022213 9.258394 5.899911 4.532380 6.415221 3.376821 7.340675 4.745225 6.405151 2.076759 8.156797 3.929341 7.321622 2.525784 8.147051 2.061297 9.816605 2.524164 11.135084 6.144184 6.685253 3.744307 7.645295 5.820258 5.942803 4.614582 7.602030 2.285053 8.967654 0.000000 7.333169 3.223091 8.872877 1.022222 5.897907 7.003657 4.531897 7.105109 3.376417 8.194067 4.749660 8.365784 2.076200 9.305156 3.934752 9.386557 2.529672 8.433200 2.060785 9.602930 2.524119 5.925296 6.368191 6.398821 3.737359 8.388189 5.824277 10.240831 4.619972 10.371170 2.291976 9.844621 0.000000 3.367538 10.249619 2.574474 10.008104 7.523318 6.341589 7.807507 5.000823 8.478731 6.800129 7.806722 3.990956 9.103141 6.096910 8.477240 4.700469 9.102153 2.222139 10.509276 1.104217 11.653754 7.620444 8.445128 4.943028 8.735774 7.892677 7.521126 6.794796 8.725280 4.405398 9.777239 2.182545 10.493290 0.000000 2.731659 9.419589 3.211129 9.002841 7.451859 6.532167 7.413296 5.129119 7.855896 7.289658 7.384167 4.529513 8.252633 6.880764 7.802447 5.580271 8.227746 2.154931 9.523625 1.103280 10.527552 7.514866 8.478258 4.723902 8.147423 8.372051 7.305734 7.731630 8.051094 5.568523 8.769208 3.332644 9.377423 1.795201 0.000000 2.772624 9.416099 3.169398 9.440821 7.446088 6.510219 7.705504 5.116642 8.109499 7.242089 7.967312 4.486890 8.735413 6.812279 8.599754 5.509195 8.968231 2.156605 9.740297 1.103965 10.780777 7.299080 8.453163 4.745111 8.183486 8.323016 7.912712 7.650300 9.022309 5.479079 9.636153 3.266755 9.962380 1.794596 1.776524 0.000000 8.668673 3.367981 10.470585 2.573147 7.514770 8.712154 6.338069 8.765363 4.998598 9.962979 6.802065 10.054150 3.989585 11.110601 6.100171 11.157319 4.702427 9.870254 2.221824 10.948741 1.104197 7.284306 7.964599 7.954391 4.933459 10.142617 7.893915 12.075009 6.798779 12.150203 4.411045 11.470635 2.180900 11.929100 10.710023 11.132058 0.000000 9.210310 2.753909 10.925962 3.187719 7.446481 8.792392 6.525408 9.015635 5.130868 9.992469 7.267774 10.379838 4.506894 11.235824 6.840906 11.415076 5.535884 10.416961 2.156136 11.589657 1.103705 7.045193 7.750617 8.270948 4.744855 10.055009 8.350196 12.164197 7.682116 12.455862 5.511038 11.945764 3.295423 12.563912 11.506127 11.686230 1.795139 0.000000 8.190563 2.748451 10.140134 3.192383 7.424463 8.587094 6.507025 8.530548 5.109492 9.907837 7.265976 9.807836 4.509605 11.023951 6.856711 10.985391 5.558325 9.441819 2.155161 10.471674 1.103553 6.945571 7.963172 7.640743 4.702890 10.160747 8.344556 12.029823 7.706469 11.965792 5.549701 11.153164 3.305255 11.501567 10.320374 10.484418 1.794672 1.776710 0.000000 C17H18N2O2 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 0 264.1940999999998 AuxInfo=1/0/N:20,21,14,15,10,11,16,17,5,8,9,18,19,6,7,12,13,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:39O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s6;s7;s3s8;s4s9;s10;s11;s12s14;s13s15;s1s3;s2s4;s18;s19;s5;s5;s8;s9;s10;s11;s14;s15;s16;s17;s3;s4;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4449482 0.1444914 0.1252811 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= 13203 NPrTT= 67656 LenC2= 11101 LenP2D= 34836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.11D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 235 235 235 235 236 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -916.947986999153 -916.745037654026 0.202949345126 -917.232861187827 -0.487823533800 -917.270334237004 -0.037473049178 -917.401472885015 -0.131138648011 -917.411339925438 -0.009867040422 -917.412088035204 -0.000748109766 -917.412215624040 -0.000127588836 -917.412223653100 -0.000008029060 -917.412191691959 0.000031961140 -917.412191260879 0.000000431080 -917.412192087067 -0.000000826188 -917.412192216103 -0.000000129036 -917.412192255855 -0.000000039752 -917.412192258553 -0.000000002698 -917.412192258674 -0.000000000121 -917.412192258722 -0.000000000048 -917.412192259 17 9.128344867422e+02 -5.156537692972e+03 1.816711867632e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063843. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 4.47D+02 1.25D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.48D+02 1.97D+00. 117 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 3.63D-01 7.22D-02. 117 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.85D-04 1.07D-03. 84 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 2.13D-08 1.48D-05. 9 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 1.40D-12 1.09D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 8.06D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 564 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.018 -31.932 208.638 12.398 2.133 161.889 443.083 -84.941 377.505 30.642 1.014 328.644 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3212.800S 2018-02-22T13:24:15.000+01:00 -18.73552 -18.73325 -14.04473 -14.04217 -10.00845 -10.00616 -9.95394 -9.95022 -9.91267 -9.90972 -9.90926 -9.90812 -9.90710 -9.90488 -9.90481 -9.90338 -9.89919 -9.89814 -9.89346 -9.89313 -9.89086 -0.95007 -0.94746 -0.86345 -0.86071 -0.77816 -0.76724 -0.71569 -0.69372 -0.68794 -0.67278 -0.65636 -0.65208 -0.61779 -0.57476 -0.57060 -0.55307 -0.53293 -0.51658 -0.51348 -0.48035 -0.46118 -0.44088 -0.43643 -0.43051 -0.42691 -0.40892 -0.40585 -0.40369 -0.40017 -0.38352 -0.37828 -0.36811 -0.36366 -0.36106 -0.36019 -0.35171 -0.34965 -0.34474 -0.34294 -0.33960 -0.31910 -0.31480 -0.31195 -0.30333 -0.29773 -0.29238 -0.26439 -0.26023 -0.22274 -0.21295 -0.20266 -0.20062 -0.19591 -0.19071 -0.05037 -0.04652 -0.03778 -0.03051 0.00121 0.00328 0.04406 0.04702 0.08923 0.09103 0.09959 0.10251 0.10950 0.11232 0.12030 0.12508 0.12922 0.13444 0.14146 0.14362 0.14599 0.15759 0.16021 0.16581 0.16653 0.16787 0.17472 0.18203 0.19079 0.19451 0.20081 0.20128 0.20255 0.21570 0.23814 0.24270 0.24605 0.24784 0.24881 0.25422 0.25661 0.26396 0.27232 0.27896 0.28358 0.28426 0.29010 0.29785 0.30320 0.30986 0.31485 0.31955 0.33091 0.33511 0.34022 0.34552 0.35257 0.35796 0.36216 0.36543 0.36682 0.37602 0.37717 0.38231 0.38719 0.39476 0.39906 0.40816 0.41058 0.41701 0.41945 0.42010 0.42924 0.43694 0.44845 0.45902 0.47304 0.48563 0.49737 0.50380 0.50582 0.51423 0.52141 0.53143 0.53797 0.54242 0.55266 0.57457 0.58339 0.59633 0.61608 0.62106 0.63221 0.63631 0.64095 0.65347 0.67177 0.68434 0.68561 0.71240 0.72107 0.74120 0.76688 0.77207 0.77693 0.77768 0.79827 0.82142 0.82337 0.83184 0.84062 0.86948 0.90837 0.91432 0.92639 0.93521 0.94191 0.94858 0.95758 0.96126 0.97661 0.97982 1.00301 1.02290 1.05216 1.05417 1.05710 1.07423 1.08670 1.09257 1.12328 1.13436 1.14729 1.16508 1.17441 1.18075 1.20531 1.22285 1.23910 1.25461 1.28061 1.36586 1.38168 1.40550 1.42383 1.43196 1.48100 1.49240 1.68228 1.68727 22.28859 22.37307 22.41026 22.41230 22.56237 22.56655 22.57059 22.58050 22.60874 22.61124 22.65441 22.65967 22.69816 22.71669 22.73192 22.78843 22.79504 31.49188 31.49379 41.54551 41.54758 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 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.251850 -0.257819 -0.460274 -0.457158 -0.722429 0.557588 0.558999 -0.495054 -0.576479 -0.487750 -0.407676 0.479876 0.487614 -0.198022 -0.197972 -0.473911 -0.479163 0.216092 0.220419 -0.782154 -0.782340 0.236828 0.224209 0.316753 0.310575 0.238118 0.244569 0.224009 0.221948 0.218752 0.218003 0.300557 0.300709 0.211372 0.258402 0.257815 0.211330 0.256642 0.258873 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 O O N N C C C C C C C C C C C C C C C C C -0.251850 -0.257819 -0.159717 -0.156449 -0.261392 0.557588 0.558999 -0.178301 -0.265904 -0.249632 -0.163106 0.479876 0.487614 0.025987 0.023975 -0.255159 -0.261160 0.216092 0.220419 -0.054566 -0.055495 0.00000 8.08315886e-01 -5.63824141e-02 1.49119192e+00 2.66018357e+02 -3.19315578e+01 2.08638476e+02 1.23979519e+01 2.13288010e+00 1.61888500e+02 -2.2141 -0.0005 -0.0001 0.0007 2.3322 6.2992 11.4807 14.0445 42.8056 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 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 11.4324 13.3155 42.7926 56.1575 57.9338 61.0339 63.5383 96.5545 99.2273 113.1674 131.8619 198.5520 221.3126 252.4768 260.6202 262.0425 292.4845 330.1590 333.6235 373.8346 386.6882 438.5677 443.7494 515.6694 516.9125 525.4532 553.5251 562.6169 593.2987 608.1271 636.7972 643.9478 651.4247 653.1135 662.9729 701.1481 704.6602 756.7547 766.3790 792.4857 808.8260 877.7194 892.8427 908.7008 926.0623 929.0026 937.2657 950.9253 958.7422 970.3071 970.8101 975.7649 985.8419 986.2488 1004.2894 1006.8995 1039.3478 1039.5521 1098.1653 1101.1561 1156.5603 1171.6023 1181.9559 1182.2474 1187.7203 1229.4756 1233.0987 1268.4465 1271.9450 1285.9598 1309.1918 1327.7948 1387.2871 1387.4456 1387.7942 1390.8353 1428.4727 1433.6589 1448.7564 1449.4505 1460.7600 1468.1807 1469.5226 1470.7385 1475.7262 1516.7096 1520.3604 1599.1044 1602.5575 1615.6440 1619.1499 1625.3628 1627.2465 2977.8908 2993.0643 2994.2410 3029.3569 3093.0760 3095.5513 3098.8287 3099.7990 3108.6046 3108.9892 3126.2262 3132.3270 3153.9388 3155.1029 3176.3137 3178.5324 3533.6773 3534.4913 5.4582 5.1632 4.3182 1.1822 4.6433 1.6056 2.4110 2.9468 2.9209 5.2784 4.4088 3.9031 4.5067 4.7750 3.7555 3.7371 3.1386 4.4238 4.7639 4.2532 3.2232 3.2048 2.9678 4.0126 4.0127 3.7742 3.7573 4.2664 3.4903 3.1486 1.2434 1.2587 4.8728 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