Gaussian 09 GINC-KIMIK2022 CBGUSER 000298991 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 296.2374999999998 0 1 AuxInfo=1/0/N:24,16,15,13,11,10,9,8,17,18,20,21,14,22,23,12,6,7,19,4,5,3,2,1/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,24.1/rA:40O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s4;s6;s6;;s8s10;s7s12;s9;s11s15;s12;s12;s2;s17s19;s18s19;s3s7;s1s2;s23;s8;s9;s10;s11;s14;s13;s15;s16;s17;s18;s20;s21;s2;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8806.inp" -scrdir="/scratch/" chk=000298991.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 000298991 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 16 17 17 18 18 19 19 20 21 23 24 24 24 23 19 23 37 22 5 6 9 7 8 10 11 14 22 13 25 15 26 13 27 16 28 14 17 18 30 29 16 31 32 20 33 21 34 20 21 35 36 24 38 39 40 1.2128 1.4286 1.4173 1.0224 1.1567 1.4377 1.4201 1.4316 1.4864 1.3776 1.4312 1.432 1.3471 1.434 1.4232 1.0903 1.3721 1.0899 1.3718 1.0894 1.3718 1.0892 1.4661 1.408 1.4051 1.0895 1.0995 1.4256 1.0891 1.089 1.3914 1.0913 1.3927 1.0914 1.4075 1.4117 1.0966 1.0877 1.5029 1.0984 1.1043 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 23 5 5 6 4 4 7 4 4 10 5 5 14 5 5 13 4 4 15 6 6 13 6 6 16 14 14 17 8 8 10 7 7 12 9 9 16 11 11 15 12 12 20 12 12 21 2 2 20 17 17 19 18 18 19 1 1 2 23 23 23 38 38 39 2 2 2 4 4 4 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 21 21 21 23 23 23 24 24 24 24 24 24 23 37 37 6 9 9 7 8 8 10 11 11 14 22 22 13 25 25 15 26 26 13 27 27 16 28 28 17 18 18 10 30 30 12 29 29 16 31 31 15 32 32 20 33 33 21 34 34 20 21 21 19 35 35 19 36 36 2 24 24 38 39 40 39 40 40 126.1597 115.5 118.3384 118.5614 122.5954 118.8423 120.1704 120.5113 119.318 119.641 119.3069 121.0519 121.7621 114.4345 123.7897 120.4607 120.7538 118.7855 120.648 118.8018 120.5493 120.442 118.6652 120.8926 120.5129 118.584 120.903 118.9558 121.9582 119.0774 120.38 118.6127 121.0074 126.3798 119.0027 114.6125 120.4434 120.8406 118.7159 120.2441 120.9804 118.7753 120.936 119.8522 119.2091 120.6853 120.0642 119.2493 122.5692 117.3993 120.0315 119.5524 120.102 120.3455 119.7104 119.4081 120.8805 122.4825 123.9919 113.5255 112.6307 109.6484 112.7185 106.6705 108.1235 106.7064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 3 3 22 22 7 7 1 1 -1 -2 180.8625 estimate D2E/DX2|estimate D2E/DX2 180.2921 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 23 23 37 37 19 19 37 37 6 6 9 9 5 5 9 9 5 5 6 6 4 4 8 8 4 4 7 7 4 4 11 11 4 4 10 10 5 5 22 22 5 5 25 25 4 4 26 26 6 6 27 27 6 6 28 28 17 17 18 18 14 14 18 18 14 14 17 17 9 9 31 31 12 12 33 33 12 12 34 34 2 2 21 21 2 2 20 20 1 1 1 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 23 23 19 19 19 19 23 23 23 23 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 24 24 24 24 24 24 20 21 20 21 1 24 1 24 7 8 7 8 10 11 10 11 15 26 15 26 14 22 14 22 13 25 13 25 13 27 13 27 16 28 16 28 12 29 12 29 10 30 10 30 16 31 16 31 8 30 8 30 15 32 15 32 7 29 7 29 20 33 20 33 21 34 21 34 11 32 11 32 19 35 19 35 19 36 19 36 17 35 17 35 18 36 18 36 38 39 40 38 39 40 -1.5055 178.4689 177.986 -2.0397 -0.657 179.4488 179.8644 -0.0297 -179.0923 0.716 1.2534 -178.9383 -0.37 179.7783 179.2975 -0.5542 -179.8996 0.4392 0.447 -179.2142 75.3005 -105.9944 -104.5101 74.1951 -0.5698 179.4387 179.2401 -0.7514 -0.1197 -179.9336 179.7293 -0.0845 0.2795 -179.8289 -179.57 0.3216 179.422 0.2772 0.8405 -178.3043 0.0658 -179.9696 -179.9425 0.0221 -0.0543 -179.911 179.601 -0.2557 0.281 -179.6828 -179.9093 0.1269 0.1172 179.9643 -179.7719 0.0753 -138.2112 40.9662 42.866 -137.9567 -179.8765 0.7293 -0.9222 179.6836 179.477 -0.1284 0.5554 -179.05 -0.233 179.9165 179.6267 -0.2238 0.5255 -179.4931 179.9235 -0.0951 0.1956 179.8475 179.8042 -0.5439 -179.786 0.2326 0.2403 -179.7411 179.426 -0.2207 -0.599 179.7543 118.5287 -0.0821 -118.7939 -61.579 179.8102 61.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 214 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 80752 LenC2= 12408 LenP2D= 39194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.12D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00408 0.00533 0.00726 0.01313 0.01378 0.01453 0.01629 0.01706 0.01711 0.01729 0.01750 0.01792 0.01844 0.01937 0.01968 0.01974 0.01992 0.02021 0.02041 0.02050 0.02070 0.02080 0.02093 0.02100 0.02102 0.02120 0.02125 0.02140 0.02194 0.02238 0.02278 0.02571 0.03482 0.03700 0.07107 0.07179 0.07505 0.08100 0.14755 0.15438 0.15983 0.15996 0.15997 0.15998 0.15998 0.15999 0.16000 0.16004 0.16007 0.16017 0.16020 0.16044 0.16115 0.16338 0.21648 0.21927 0.22003 0.22170 0.22476 0.22901 0.22975 0.23279 0.23723 0.23950 0.24455 0.24579 0.24839 0.24998 0.25111 0.30703 0.31558 0.32414 0.33190 0.33647 0.33856 0.33891 0.33903 0.34171 0.34568 0.34681 0.34776 0.34872 0.34892 0.34912 0.34918 0.34936 0.34983 0.35105 0.35843 0.37410 0.38787 0.39713 0.39838 0.40047 0.40421 0.41198 0.41336 0.41868 0.42324 0.42720 0.43950 0.44074 0.44658 0.45478 0.47282 0.47904 0.48150 0.48669 0.49581 0.49852 0.53526 0.61813 0.85464 1.21382 RFO step: Lambda=-3.81090548D-08. 1 2 0.00066906 0.00000020 0.00000008 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.38796 2.68036 2.65212 1.93415 2.26571 2.74484 2.74666 2.71560 2.83445 2.65741 2.70805 2.71185 2.61935 2.71885 2.69183 2.07053 2.64009 2.06676 2.63657 2.07184 2.63583 2.07229 2.76418 2.70002 2.70135 2.06916 2.07614 2.70193 2.07030 2.06988 2.65368 2.07333 2.64773 2.06360 2.68761 2.69202 2.06123 2.07464 2.88787 2.08986 2.07702 2.08984 2.24900 2.01145 2.02273 2.06886 2.15740 2.05597 2.13838 2.08069 2.06396 2.09275 2.08521 2.10498 2.13472 2.01007 2.13656 2.12373 2.08032 2.07873 2.11749 2.08245 2.08264 2.10171 2.07548 2.10588 2.11321 2.06816 2.10172 2.04419 2.19411 2.04488 2.09593 2.08359 2.10351 2.29963 1.99877 1.98455 2.10432 2.09096 2.08783 2.08844 2.10244 2.09208 2.14187 2.07296 2.06835 2.10727 2.10506 2.07086 2.15330 2.05074 2.07914 2.07876 2.11997 2.08446 2.11445 2.07962 2.08912 2.15429 2.14689 1.98200 1.94231 1.89512 1.94374 1.89711 1.88689 1.89772 3.18047 3.14374 -0.00315 3.13755 3.13779 -0.00469 -0.00147 3.13930 3.14078 -0.00164 -3.04412 0.07766 0.14550 -3.01591 -0.03921 3.12606 3.05716 -0.06075 3.13915 0.03510 0.04525 -3.05879 0.79701 -2.40814 -2.32495 0.75308 -0.05974 3.11275 3.06289 -0.04781 -0.01940 3.13894 3.09824 -0.02661 0.02996 -3.12702 -3.08779 0.03842 3.12489 0.00895 0.05145 -3.06449 0.00046 -3.12299 3.11118 -0.01227 0.00229 -3.12656 3.10633 -0.02252 0.03962 -3.12032 -3.11901 0.00423 0.01845 3.13707 -3.10746 0.01116 -3.09789 0.01821 0.04707 -3.12002 3.14018 0.00084 -0.00448 3.13936 -3.14110 -0.00011 0.00386 -3.13834 -0.03511 3.12931 3.09377 -0.02500 0.00167 -3.14035 3.14102 -0.00100 -0.00054 3.14074 -3.14154 -0.00026 -3.14067 0.00134 0.00183 -3.13935 3.14005 -0.00123 -0.00239 3.13951 2.07714 -0.01025 -2.09928 -1.06363 3.13216 1.04313 0.00002 0.00000 -0.00004 0.00000 -0.00005 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00008 0.00000 -0.00002 0.00001 0.00005 0.00000 0.00014 0.00000 -0.00001 -0.00001 0.00001 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00009 0.00005 0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00004 0.00001 0.00003 -0.00004 0.00005 -0.00001 0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00001 -0.00010 0.00004 0.00008 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00000 0.00001 -0.00002 0.00006 -0.00003 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-0.00004 0.00008 -0.00001 -0.00005 -0.00002 -0.00022 0.00006 0.00005 0.00016 -0.00009 0.00002 -0.00009 -0.00011 0.00005 0.00003 -0.00021 -0.00015 -0.00023 -0.00017 0.00008 0.00002 0.00011 0.00004 -0.00001 -0.00006 -0.00003 -0.00008 0.00041 -0.00024 0.00035 -0.00030 0.00015 -0.00007 0.00021 -0.00001 -0.00002 0.00001 0.00005 0.00008 -0.00002 -0.00001 -0.00009 -0.00008 -0.00051 -0.00029 0.00020 0.00041 -0.00009 -0.00009 0.00013 0.00013 0.00001 -0.00006 0.00006 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00024 0.00003 0.00019 -0.00002 -0.00004 -0.00011 0.00001 -0.00006 0.00008 0.00011 0.00003 0.00006 0.00001 0.00002 0.00007 0.00009 -0.00006 -0.00004 0.00001 0.00003 -0.00002 0.00002 -0.00004 -0.00001 0.00018 0.00016 0.00007 0.00005 -0.00014 -0.00017 -0.00003 -0.00007 -0.00027 -0.00025 -0.00026 -0.00025 -0.00023 -0.00024 0.00006 0.00001 -0.00012 0.00000 -0.00004 -0.00007 0.00007 -0.00004 0.00014 -0.00002 -0.00001 -0.00001 0.00003 -0.00012 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 -0.00012 0.00005 0.00007 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00000 0.00003 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00001 -0.00007 -0.00002 0.00009 -0.00008 0.00008 0.00000 -0.00004 0.00010 -0.00007 0.00001 -0.00001 0.00000 -0.00020 0.00001 0.00018 -0.00002 -0.00004 0.00006 0.00001 0.00002 -0.00002 0.00004 0.00000 -0.00004 0.00001 0.00001 -0.00002 0.00013 -0.00007 -0.00005 -0.00005 0.00007 -0.00003 -0.00006 -0.00010 0.00016 0.00001 -0.00004 0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00009 0.00006 0.00005 -0.00010 0.00005 -0.00003 0.00000 0.00003 0.00000 0.00007 -0.00007 -0.00004 0.00005 -0.00001 -0.00003 -0.00012 0.00015 0.00007 -0.00009 0.00013 -0.00001 -0.00008 -0.00002 -0.00013 -0.00027 0.00012 0.00020 -0.00012 -0.00003 -0.00026 -0.00022 -0.00003 0.00001 -0.00033 -0.00025 -0.00041 -0.00033 0.00016 0.00009 0.00024 0.00017 -0.00004 -0.00007 -0.00011 -0.00014 0.00044 0.00008 0.00035 0.00000 0.00018 -0.00002 0.00026 0.00006 0.00000 0.00008 0.00007 0.00015 -0.00011 -0.00006 -0.00018 -0.00013 -0.00035 -0.00019 0.00004 0.00019 -0.00002 0.00005 0.00018 0.00025 -0.00001 -0.00012 0.00002 -0.00009 -0.00007 -0.00014 -0.00015 -0.00022 -0.00002 -0.00004 -0.00007 -0.00009 0.00013 -0.00002 -0.00001 -0.00016 -0.00020 -0.00030 -0.00007 -0.00018 0.00022 0.00025 0.00008 0.00011 0.00008 0.00010 0.00019 0.00021 -0.00005 -0.00002 0.00005 0.00008 0.00003 0.00011 0.00001 0.00009 0.00025 0.00022 0.00017 0.00014 -0.00024 -0.00032 -0.00016 -0.00024 -0.00029 -0.00026 -0.00026 -0.00033 -0.00030 -0.00030 2.38803 2.68038 2.65200 1.93415 2.26567 2.74477 2.74673 2.71555 2.83459 2.65740 2.70804 2.71184 2.61938 2.71873 2.69184 2.07053 2.64011 2.06678 2.63659 2.07185 2.63585 2.07229 2.76405 2.70007 2.70142 2.06916 2.07615 2.70192 2.07030 2.06989 2.65364 2.07335 2.64770 2.06362 2.68761 2.69205 2.06124 2.07464 2.88783 2.08987 2.07703 2.08985 2.24893 2.01143 2.02283 2.06879 2.15748 2.05597 2.13834 2.08079 2.06389 2.09276 2.08520 2.10498 2.13452 2.01008 2.13674 2.12371 2.08028 2.07879 2.11750 2.08247 2.08261 2.10174 2.07548 2.10584 2.11322 2.06816 2.10170 2.04432 2.19404 2.04482 2.09589 2.08367 2.10348 2.29957 1.99867 1.98470 2.10433 2.09093 2.08786 2.08842 2.10242 2.09211 2.14189 2.07287 2.06842 2.10731 2.10496 2.07091 2.15327 2.05075 2.07917 2.07875 2.12005 2.08439 2.11441 2.07967 2.08911 2.15427 2.14677 1.98214 1.94238 1.89503 1.94387 1.89709 1.88681 1.89770 3.18034 3.14347 -0.00304 3.13775 3.13767 -0.00473 -0.00174 3.13908 3.14075 -0.00163 -3.04445 0.07741 0.14509 -3.01623 -0.03905 3.12615 3.05740 -0.06058 3.13911 0.03503 0.04514 -3.05894 0.79745 -2.40806 -2.32460 0.75308 -0.05956 3.11273 3.06315 -0.04775 -0.01940 3.13901 3.09831 -0.02646 0.02985 -3.12708 -3.08796 0.03829 3.12454 0.00876 0.05149 -3.06430 0.00044 -3.12294 3.11136 -0.01202 0.00228 -3.12668 3.10635 -0.02261 0.03955 -3.12046 -3.11916 0.00401 0.01843 3.13703 -3.10754 0.01107 -3.09775 0.01819 0.04706 -3.12018 3.13998 0.00053 -0.00455 3.13919 -3.14087 0.00014 0.00394 -3.13823 -0.03503 3.12941 3.09396 -0.02479 0.00162 -3.14037 3.14107 -0.00092 -0.00051 3.14086 -3.14153 -0.00017 -3.14042 0.00156 0.00199 -3.13921 3.13981 -0.00155 -0.00255 3.13927 2.07685 -0.01051 -2.09954 -1.06397 3.13186 1.04283 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000009 0.002729 0.000669 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.548116e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 16 17 17 18 18 19 19 20 21 23 24 24 24 23 19 23 37 22 5 6 9 7 8 10 11 14 22 13 25 15 26 13 27 16 28 14 17 18 30 29 16 31 32 20 33 21 34 20 21 35 36 24 38 39 40 1.2637 1.4184 1.4034 1.0235 1.199 1.4525 1.4535 1.437 1.4999 1.4062 1.433 1.435 1.3861 1.4388 1.4245 1.0957 1.3971 1.0937 1.3952 1.0964 1.3948 1.0966 1.4627 1.4288 1.4295 1.095 1.0986 1.4298 1.0956 1.0953 1.4043 1.0972 1.4011 1.092 1.4222 1.4246 1.0908 1.0979 1.5282 1.1059 1.0991 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 23 5 5 6 4 4 7 4 4 10 5 5 14 5 5 13 4 4 15 6 6 13 6 6 16 14 14 17 8 8 10 7 7 12 9 9 16 11 11 15 12 12 20 12 12 21 2 2 20 17 17 19 18 18 19 1 1 2 23 23 23 38 38 39 2 2 2 4 4 4 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 21 21 21 23 23 23 24 24 24 24 24 24 23 37 37 6 9 9 7 8 8 10 11 11 14 22 22 13 25 25 15 26 26 13 27 27 16 28 28 17 18 18 10 30 30 12 29 29 16 31 31 15 32 32 20 33 33 21 34 34 20 21 21 19 35 35 19 36 36 2 24 24 38 39 40 39 40 40 128.8582 115.2476 115.8942 118.5371 123.6097 117.7985 122.5199 119.2147 118.256 119.9057 119.4735 120.6067 122.3106 115.1686 122.4159 121.6808 119.1938 119.1022 121.3234 119.3159 119.3262 120.419 118.9161 120.6579 121.0778 118.4966 120.4196 117.1237 125.7133 117.1627 120.0882 119.3811 120.5225 131.7589 114.521 113.7062 120.5687 119.8033 119.6239 119.6586 120.4612 119.8672 122.7202 118.7717 118.5079 120.7375 120.6108 118.6517 123.3749 117.4989 119.1262 119.1039 121.4655 119.4305 121.1489 119.1532 119.6979 123.4319 123.008 113.5601 111.2861 108.5826 111.368 108.6961 108.1108 108.7315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 3 22 7 1 -1 182.2273 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 23 23 37 37 19 19 37 37 6 6 9 9 5 5 9 9 5 5 6 6 4 4 8 8 4 4 7 7 4 4 11 11 4 4 10 10 5 5 22 22 5 5 25 25 4 4 26 26 6 6 27 27 6 6 28 28 17 17 18 18 14 14 18 18 14 14 17 17 9 9 31 31 12 12 33 33 12 12 34 34 2 2 21 21 2 2 20 20 1 1 1 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 23 19 19 19 19 23 23 23 23 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 24 24 24 24 24 20 21 20 21 1 24 1 24 7 8 7 8 10 11 10 11 15 26 15 26 14 22 14 22 13 25 13 25 13 27 13 27 16 28 16 28 12 29 12 29 10 30 10 30 16 31 16 31 8 30 8 30 15 32 15 32 7 29 7 29 20 33 20 33 21 34 21 34 11 32 11 32 19 35 19 35 19 36 19 36 17 35 17 35 18 36 18 36 38 39 40 38 39 -0.1806 179.7684 179.782 -0.269 -0.0843 179.8686 179.9533 -0.0939 -174.4153 4.4494 8.3366 -172.7987 -2.2467 179.1101 175.1626 -3.4806 179.8599 2.0111 2.5929 -175.256 45.6653 -137.9764 -133.2098 43.1485 -3.4228 178.3477 175.4905 -2.7391 -1.1116 179.8478 177.5161 -1.5245 1.7164 -179.1652 -176.9171 2.2013 179.0431 0.513 2.9478 -175.5823 0.0264 -178.934 178.2575 -0.7029 0.1311 -179.1389 177.9797 -1.2903 2.2703 -178.7813 -178.7059 0.2425 1.057 179.741 -178.0446 0.6395 -177.4959 1.0436 2.6966 -178.7639 179.9191 0.0479 -0.2566 179.8722 -179.9716 -0.0063 0.221 -179.8138 -2.0115 179.2965 177.2597 -1.4323 0.0956 -179.9289 179.9672 -0.0573 -0.0311 179.9513 -179.997 -0.0146 -179.9472 0.0768 0.1046 -179.8715 179.9118 -0.0704 -0.1369 179.8809 119.0113 -0.5875 -120.2799 -60.9418 179.4594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 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13.4453 -37.9404 -29.9939 -92.5266 79.2590 -1.0512 -5.7668 5.1783 -16.3428 -11816.9232 -1279.4229 -1203.9690 -530.4616 899.4794 164.6203 -57.6540 133.6170 -140.6204 -2400.9674 -2733.3235 -402.5232 39.0814 69.7718 47.4305 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:24,16,15,13,11,10,9,8,17,18,20,21,14,22,23,12,6,7,19,4,5,3,2,1/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,24.1/rA:40O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s4;s6;s6;;s8s10;s7s12;s9;s11s15;s12;s12;s2;s17s19;s18s19;s3s7;s1s2;s23;s8;s9;s10;s11;s14;s13;s15;s16;s17;s18;s20;s21;s2;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349602 0.000000 8.906073 7.123468 0.000000 9.575248 8.824087 4.791421 0.000000 9.221227 8.210617 3.527328 1.452509 0.000000 10.882990 10.226145 5.881449 1.453472 2.497900 0.000000 7.971159 6.789264 2.637219 2.588827 1.499928 3.894367 0.000000 10.260527 9.151019 3.674904 2.466008 1.406242 2.835336 2.494875 0.000000 8.938488 8.347863 5.338821 1.437033 2.546689 2.475039 3.060290 3.803105 0.000000 11.748171 10.965515 5.949604 2.498626 2.862479 1.433040 4.358582 2.443032 3.789589 0.000000 11.463781 11.015369 7.162126 2.494888 3.810418 1.435048 5.080758 4.270190 2.830845 2.491395 0.000000 5.378488 4.285285 3.972164 4.586912 3.944861 5.979134 2.600290 4.980517 4.361129 6.684028 6.889753 0.000000 11.477369 10.492713 4.996423 2.864788 2.471969 2.454563 3.822713 1.424457 4.297085 1.395211 3.765621 6.273507 0.000000 6.698844 5.745821 3.592173 3.161883 2.528559 4.533677 1.386102 3.652632 3.156771 5.225172 5.511253 1.462738 4.879457 0.000000 9.656846 9.306501 6.695359 2.470690 3.818399 2.843226 4.455529 4.933336 1.397077 4.274853 2.442036 5.544694 5.125520 4.443633 0.000000 10.913732 10.612407 7.514554 2.871304 4.322996 2.464017 5.310723 5.129272 2.455185 3.769924 1.394819 6.715143 4.916977 5.481787 1.429798 0.000000 4.273191 3.760494 5.398125 5.343294 4.963736 6.666446 3.812937 6.056201 4.898168 7.491663 7.389654 1.428790 7.240047 2.467126 5.856305 7.048735 0.000000 5.392915 3.728502 3.519905 5.564364 4.715037 6.975245 3.223221 5.583345 5.413695 7.563011 7.977387 1.429495 6.973544 2.573750 6.649843 7.847001 2.439207 0.000000 2.989951 1.418387 5.959490 7.413297 6.801927 8.812384 5.396810 7.767051 6.981642 9.548531 9.624905 2.868630 9.096200 4.327989 7.989860 9.270879 2.436703 2.461177 0.000000 2.915988 2.500799 6.248928 6.726519 6.308643 8.064282 5.062722 7.363351 6.213975 8.887422 8.761110 2.486457 8.590309 3.783689 7.108540 8.348774 1.404265 2.841883 1.422224 0.000000 4.392239 2.430454 4.696039 6.893116 6.101132 8.313016 4.616411 6.965920 6.618770 8.938597 9.256108 2.460482 8.355679 3.836431 7.769063 9.027759 2.798689 1.401120 1.424557 2.454460 0.000000 8.368172 6.823627 1.198961 3.732650 2.480997 4.918590 1.438754 2.931056 4.257244 5.140170 6.177571 3.134532 4.326725 2.475759 5.640455 6.482688 4.538740 3.098345 5.532885 5.565682 4.445762 0.000000 1.263656 1.403439 8.456723 9.752284 9.255394 11.120193 7.896941 10.241240 9.182605 11.923290 11.808189 5.315270 11.535825 6.738261 10.018980 11.317657 4.481663 4.994674 2.545442 3.082746 3.780842 8.076528 0.000000 2.456863 2.453480 9.512747 11.186241 10.633861 12.573251 9.230841 11.580155 10.621857 13.351738 13.285107 6.692191 12.907883 8.140999 11.468578 12.788963 5.968673 6.176464 3.835456 4.582469 4.842150 9.268092 1.528195 0.000000 10.234916 8.958659 3.127561 3.459296 2.163586 3.930874 2.676270 1.095676 4.699248 3.426803 5.365755 5.002818 2.178939 3.868645 5.917385 6.203256 6.175522 5.376141 7.626152 7.384923 6.715044 2.640756 10.109847 11.377860 0.000000 8.048035 7.374582 4.901779 2.190948 2.788575 3.468540 2.725751 4.175169 1.093684 4.677929 3.923569 3.543535 4.953255 2.563398 2.155158 3.441818 4.095487 4.531687 6.033154 5.341247 5.671566 3.841105 8.231542 9.642426 4.894179 0.000000 12.745180 12.029016 6.972488 3.485851 3.958683 2.185182 5.454062 3.442841 4.657349 1.096373 2.708009 7.752394 2.169940 6.292602 4.897913 4.098221 8.508826 8.654639 10.611809 9.909199 10.026765 6.210265 12.960496 14.401611 4.337721 5.621662 0.000000 12.482906 12.070742 8.018138 3.480763 4.678027 2.182556 6.036617 4.890685 3.927331 2.701685 1.096609 7.924739 4.091751 6.525379 3.442272 2.167258 8.416162 9.011798 10.676443 9.793586 10.304581 7.080324 12.852524 14.337386 5.965903 5.019843 2.454040 0.000000 6.808372 6.224503 4.591967 2.858028 2.657375 4.116737 2.095791 3.840986 2.718283 4.948579 4.925930 2.153795 4.847123 1.098647 3.839861 4.819890 2.569708 3.492159 4.824384 3.973941 4.612795 3.424124 7.046327 8.519095 4.277560 2.323153 5.950940 5.927671 0.000000 12.294362 11.245315 5.461293 3.959516 3.452050 3.451556 4.674775 2.181384 5.391407 2.167323 4.655216 7.108698 1.094952 5.771798 6.194292 5.892018 8.108270 7.712650 9.871561 9.426853 9.077467 4.969910 12.314303 13.654963 2.494590 6.030423 2.510368 4.796432 5.799359 0.000000 9.396964 9.182371 7.283698 3.460251 4.705299 3.938324 5.102195 5.912040 2.161834 5.369223 3.430148 5.771146 6.195610 4.887173 1.095554 2.189324 5.912682 6.853465 7.943373 7.040086 7.841631 6.251082 9.803864 11.226068 6.848153 2.477355 5.973511 4.343270 4.287403 7.271138 0.000000 11.558102 11.400017 8.578338 3.966531 5.418294 3.458858 6.380559 6.197666 3.442041 4.655460 2.166639 7.647318 5.889946 6.477374 2.191780 1.095336 7.868567 8.801356 10.094215 9.118881 9.931293 7.554003 12.029172 13.498448 7.278822 4.337561 4.797547 2.505372 5.764355 6.814045 2.516917 0.000000 4.700282 4.649888 6.019580 5.043293 4.901436 6.253020 4.024000 6.030147 4.531329 7.151438 6.837746 2.180423 7.066539 2.645717 5.328082 6.444396 1.097159 3.434830 3.425290 2.155554 3.895841 5.024047 5.157062 6.680572 6.304002 3.878245 8.106483 7.829895 2.268402 7.972488 5.372236 7.199899 0.000000 6.415963 4.580287 2.554195 5.486555 4.477911 6.861226 3.002178 5.188199 5.507922 7.319115 7.960700 2.196746 6.606475 2.850189 6.816070 7.949983 3.441919 1.092008 3.438812 3.933573 2.150087 2.410200 5.916078 6.983159 4.858746 4.690839 8.412004 8.966810 3.913923 7.273191 7.114557 8.948315 4.355767 0.000000 2.202781 2.748485 7.321092 7.425127 7.136259 8.703652 5.986205 8.213362 6.824932 9.580870 9.286891 3.476703 9.374247 4.649040 7.574158 8.790089 2.181921 3.932602 2.176464 1.090758 3.441844 6.596574 2.793759 4.314341 8.291943 5.997350 10.564029 10.297300 4.640657 10.226188 7.413804 9.476164 2.497507 5.024196 0.000000 4.899780 2.640987 4.848995 7.693504 6.811638 9.110944 5.311749 7.576440 7.471438 9.666743 10.103893 3.448983 8.992547 4.728815 8.649885 9.910202 3.896536 2.160347 2.187302 3.449917 1.097853 4.866243 4.041287 4.794386 7.214753 6.515497 10.760513 11.147736 5.594057 9.651572 8.725906 10.828802 4.993691 2.459536 4.349875 0.000000 3.222913 1.023506 7.087712 9.313938 8.601134 10.734983 7.131121 9.473285 8.896397 11.414793 11.590101 4.777983 10.854930 6.230517 9.916070 11.231862 4.509810 3.934233 2.073113 3.379649 2.535326 6.959665 2.066836 2.507631 9.191137 7.902205 12.494834 12.650398 6.840704 11.562768 9.818694 12.052749 5.481335 4.596315 3.752762 2.295171 0.000000 3.177762 2.762672 9.504753 11.524107 10.848612 12.904208 9.421740 11.688891 11.083937 13.581936 13.708672 6.954108 13.035421 8.403951 12.019483 13.311941 6.350467 6.319883 4.128302 5.011635 4.963562 9.350359 2.187570 1.105906 11.388179 10.125457 14.636166 14.748609 8.852093 13.713813 11.862698 14.076361 7.121244 7.045241 4.859496 4.774914 2.567291 0.000000 2.566920 3.372159 10.490957 11.877197 11.402816 13.236990 10.042935 12.380809 11.257397 14.057160 13.879041 7.463274 13.674565 8.883764 12.022355 13.328571 6.588897 7.087095 4.669129 5.184649 5.800715 10.180595 2.148010 1.099113 12.224679 10.299573 15.086890 14.919690 9.158555 14.441369 11.726327 13.984354 7.173785 7.950737 4.702534 5.843199 3.576935 1.791743 0.000000 3.185288 2.755355 9.546004 11.392520 10.855811 12.810940 9.426852 11.836857 10.769030 13.624763 13.508523 6.951570 13.187849 8.402506 11.603048 12.966517 6.351962 6.311208 4.123357 5.013710 4.952385 9.375410 2.188591 1.105896 11.640294 9.742855 14.690283 14.581573 8.849848 13.954984 11.310746 13.665670 7.126071 7.033558 4.866377 4.757518 2.552479 1.790641 1.792131 0.000000 0.5445812 0.0916907 0.0818187 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= 255 255 255 255 255 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 15576 NPrTT= 80752 LenC2= 12368 LenP2D= 38896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.12D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 257 257 257 257 258 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -992.854229831350 -992.849532777910 0.004697053440 -993.087422147932 -0.237889370022 -993.130453684846 -0.043031536914 -993.218178780932 -0.087725096085 -993.224106237626 -0.005927456695 -993.225482497087 -0.001376259460 -993.225598893225 -0.000116396138 -993.225624403073 -0.000025509848 -993.225646184872 -0.000021781799 -993.225645584741 0.000000600131 -993.225646562508 -0.000000977767 -993.225646627330 -0.000000064822 -993.225646649795 -0.000000022465 -993.225646652955 -0.000000003160 -993.225646653250 -0.000000000295 -993.225646653242 0.000000000008 -993.225646653262 -0.000000000020 -993.225646653 18 9.892590649768e+02 -5.786115401377e+03 2.065592290125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.13257640e-01 -1.01678377e+00 -5.10310454e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004972095 0.046386068 -0.055878140 -0.003152196 0.003845185 -0.004204317 0.018808945 -0.000745603 0.090088488 0.012520018 -0.002507895 0.001829839 0.002290758 -0.011164052 -0.002689174 -0.016893633 0.004131922 -0.003501135 -0.014714616 0.001717965 0.014833272 -0.006058265 0.013651875 0.002462935 0.012283569 0.010027216 0.005317585 -0.010318296 -0.011891230 -0.005089090 -0.004494247 0.015312833 0.001964026 -0.010271914 0.002931021 -0.003720144 0.007716878 0.014740641 0.005243588 0.017936650 -0.003965290 -0.017252919 -0.008634227 -0.013113361 -0.004647921 0.001898676 -0.016512304 -0.003027713 -0.002852162 -0.000502212 -0.004280539 -0.002548874 -0.004953522 0.009064622 0.018045826 -0.006470371 0.005555628 0.008675204 0.010605110 -0.012332901 0.000591735 -0.000240111 0.000792534 -0.013634915 0.000738137 -0.084462082 -0.004430260 -0.043793264 0.053462653 0.019178727 -0.000713041 -0.001140105 0.003302624 0.001178154 0.001081767 0.002664541 -0.001165206 0.000327286 -0.004547329 0.001122129 -0.000883079 -0.004737266 0.001126871 -0.000973389 -0.003513956 0.003745037 0.001888828 -0.002093609 0.003518207 -0.000008045 0.002208533 -0.003874139 -0.000046831 -0.003552772 -0.002565232 -0.001408375 -0.001415239 0.001849968 -0.002195080 -0.001288042 -0.001044857 0.000871661 -0.002328068 -0.003207024 0.004043370 0.003125275 -0.004100916 0.003684303 0.002137464 0.000232466 -0.000685059 -0.001488468 0.000432855 0.005362687 -0.003392833 0.000533337 -0.000243780 -0.002052139 -0.005297367 0.000794745 0.090088488 0.016129738 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -993.246680878161 -993.246693446468 -0.000012568307 -993.246693127606 0.000000318862 -993.246693558552 -0.000000430946 -993.246693594038 -0.000000035486 -993.246693605853 -0.000000011815 -993.246693606798 -0.000000000945 -993.246693606848 -0.000000000050 -993.246693606852 -0.000000000004 -993.246693607 9 9.881348915619e+02 -5.742024454660e+03 2.044056893193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.754382 -14.060271 -14.015930 -10.024382 -9.973229 -9.952962 -9.950870 -9.935444 -9.933205 -9.931977 -9.928787 -9.925110 -9.924396 -9.921704 -9.920732 -9.917683 -9.913685 -9.913542 -9.913318 -9.913079 -9.913048 -9.912802 -9.912382 -9.911219 -0.967879 -0.880656 -0.839569 -0.805726 -0.793668 -0.763722 -0.746013 -0.718837 -0.696193 -0.693746 -0.679299 -0.675740 -0.652182 -0.612965 -0.581771 -0.571401 -0.568837 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1.878087 2.384824 2.333489 2.940896 2.220378 3.910405 2.762564 2.526709 2.857216 2.841248 2.864707 2.754315 2.913073 2.876123 2.944304 2.957730 2.943052 2.961218 2.943218 2.988400 2.978803 2.536440 3.092980 2.925613 2.864032 2.855752 2.995142 2.716552 2.860058 2.693764 2.835342 2.832475 2.621563 3.014863 2.919146 2.809222 2.686761 2.848084 2.796626 3.455151 3.239351 3.513889 2.985652 2.969677 3.053846 3.059788 4.964279 57.412771 57.406135 57.406848 57.406708 57.410550 57.410098 57.407216 57.399675 57.408154 57.386681 57.403122 57.405578 57.402528 57.397388 57.404610 57.397513 57.398643 57.398994 57.389444 57.380423 57.379265 80.072457 80.059254 105.846593 9.881348915619D+02 PT6281.900S 2018-04-20T15:08:32.000+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 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.217819 -0.466483 0.008078 0.150572 0.238926 0.370158 0.177636 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21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13252 0.85919 0.97440 0.86295 1.30658 1.01819 1.05180 0.42573 0.38452 0.23380 1.15916 0.83111 0.82531 0.74594 0.97417 1.15452 0.98886 0.13105 0.47133 0.15704 1.16042 0.82963 0.94970 0.77263 0.83305 0.83147 1.04386 0.21847 0.23309 0.16095 1.17435 0.81374 0.74938 0.49869 0.89386 0.88375 0.82255 -0.11295 -0.01927 0.13756 1.17435 0.81379 0.75033 0.46202 0.87686 0.88306 0.83552 -0.12348 -0.03403 0.08434 1.17436 0.81380 0.75435 0.45360 0.89513 0.88195 0.82745 -0.26472 -0.00137 0.07945 1.17427 0.81392 0.74335 0.44253 0.91825 0.84608 0.86122 -0.11524 0.23163 -0.12581 1.17438 0.81398 0.75215 0.57139 0.90652 0.87297 0.83354 0.11045 0.14991 0.20937 1.17436 0.81395 0.75199 0.55794 0.92294 0.87563 0.81871 0.21213 0.06871 0.19001 1.17438 0.81398 0.75281 0.57300 0.91842 0.86811 0.82508 0.19093 0.13679 0.20486 1.17438 0.81399 0.75231 0.56310 0.91482 0.88197 0.81513 0.18723 0.14105 0.19198 1.17434 0.81394 0.75305 0.42044 0.90034 0.79432 0.91729 -0.12690 0.20483 -0.35782 1.17439 0.81412 0.75345 0.53126 0.89781 0.88598 0.82767 0.03882 0.16606 0.15909 1.17441 0.81376 0.75383 0.61235 0.91427 0.74084 0.93894 0.03101 0.23463 0.20639 1.17441 0.81412 0.75399 0.53473 0.89048 0.89889 0.81623 0.02649 0.17203 0.17605 1.17441 0.81413 0.75390 0.53936 0.89450 0.88816 0.82379 0.05127 0.10095 0.20638 1.17441 0.81394 0.75278 0.58392 0.92966 0.74647 0.92647 0.11896 0.24518 0.13787 1.17437 0.81394 0.75311 0.57583 0.91863 0.74809 0.94615 0.03438 0.22196 0.13132 1.17441 0.81405 0.76661 0.32529 0.81097 0.79507 0.95774 -0.09707 0.18545 -0.21662 1.17433 0.81401 0.74759 0.58291 0.92047 0.77164 0.93809 0.05991 0.22994 0.13730 1.17433 0.81405 0.74518 0.56773 0.92826 0.79370 0.90861 0.18605 0.25862 0.10667 1.17461 0.81345 0.78394 0.39103 0.78306 0.79469 0.94335 0.25982 0.21444 0.15304 1.17458 0.81418 0.79474 0.24707 0.89606 0.73089 0.83899 0.06698 0.16053 0.05808 1.17418 0.81430 0.72458 0.72798 0.86933 0.92631 0.94533 0.15604 0.20256 0.25821 0.51452 0.23483 0.51655 0.21633 0.51545 0.24276 0.51573 0.24519 0.51491 0.22180 0.51557 0.25241 0.51588 0.25379 0.51584 0.25316 0.51542 0.25099 0.51304 0.22914 0.50489 0.18320 0.51486 0.26110 0.49705 0.18809 0.50455 0.25551 0.50458 0.22396 0.50470 0.25653 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 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.249681 -0.438476 -0.033270 0.158326 0.277241 0.386007 0.209805 -0.394667 -0.386389 -0.458357 -0.435964 0.506174 -0.248660 -0.420426 -0.257411 -0.246850 -0.429653 -0.317787 0.484103 -0.376200 -0.483212 -0.311420 0.217899 -0.798824 0.250650 0.267118 0.241793 0.239089 0.263286 0.232021 0.230330 0.231005 0.233592 0.257826 0.311905 0.224041 0.314858 0.239943 0.271459 0.238773 0.00000 7.43150094e-01 -2.71088466e-01 -2.08896554e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8889 -0.6890 -0.5310 2.0796 -95.6521 -136.7710 -156.3671 -4.3466 27.6366 -0.4109 33.9446 -7.1743 -26.7704 -4.3466 27.6366 -0.4109 144.3512 24.5379 -50.9391 -31.8258 16.3817 99.2799 -24.3917 -7.3963 -4.3451 -39.5297 -11258.8085 -1087.7720 -2037.2100 155.1208 1052.6122 464.2676 -359.2959 281.1895 -495.0360 -2457.0519 -2817.0507 -467.9078 -116.3566 54.0560 229.8010 0 -993.2466936 6.882E-9 1.789E-5 25.2369987,-5.3338894,-19.9031093,-3.2316096,20.5471329,-0.3054788 C01 [X(C21H16N2O1)] 0.7431501 -0.2710885 -0.2088966 @ -0.000008592 -0.000003163 -0.000025481 0.000028540 -0.000013845 -0.000027886 -0.000004570 -0.000020831 -0.000045855 0.000046671 -0.000015635 0.000010836 -0.000052490 0.000005125 -0.000028511 -0.000016447 0.000009262 0.000003661 0.000045769 -0.000017699 0.000077300 0.000011590 0.000003155 -0.000003277 -0.000010649 0.000019504 -0.000000428 0.000006087 -0.000003461 -0.000007919 -0.000000666 0.000009612 0.000005477 -0.000069205 0.000000089 -0.000011915 -0.000000051 0.000008027 0.000018922 0.000032712 -0.000003845 -0.000022267 -0.000007818 0.000000632 0.000001474 0.000002715 -0.000002513 -0.000007532 0.000044118 0.000002521 -0.000005937 0.000035871 -0.000002745 0.000006071 -0.000006252 -0.000004175 -0.000013946 -0.000012301 -0.000000178 -0.000000647 -0.000011240 0.000005544 0.000014820 -0.000009631 0.000024514 0.000017169 -0.000008160 0.000018095 0.000054101 -0.000025315 -0.000004034 -0.000016548 0.000005153 -0.000004397 0.000006572 0.000004747 -0.000001515 -0.000001061 -0.000002413 0.000002247 0.000006964 -0.000001215 0.000004252 0.000001157 -0.000012985 0.000003425 0.000001857 -0.000000638 0.000001933 -0.000001013 0.000002676 0.000005129 -0.000004193 -0.000004783 0.000004328 0.000001111 -0.000010287 -0.000001510 0.000000813 -0.000009846 -0.000002442 0.000001877 0.000007558 -0.000002889 -0.000000672 0.000002685 -0.000009742 -0.000001677 -0.000006481 -0.000001641 0.000001341 0.000006677 -0.000004964 0.000000211 -0.000002003 -0.000004504 -0.000007090 0.000010466 -0.000001664 0.000002123 296.2374999999998 AuxInfo=1/0/N:24,16,15,13,11,10,9,8,17,18,20,21,14,22,23,12,6,7,19,4,5,3,2,1/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,24.1/rA:40O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s4;s6;s6;;s8s10;s7s12;s9;s11s15;s12;s12;s2;s17s19;s18s19;s3s7;s1s2;s23;s8;s9;s10;s11;s14;s13;s15;s16;s17;s18;s20;s21;s2;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000298991 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C21H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2374999999998 0 1 AuxInfo=1/0/N:24,16,15,13,11,10,9,8,17,18,20,21,14,22,23,12,6,7,19,4,5,3,2,1/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,24.1/rA:40O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s4;s6;s6;;s8s10;s7s12;s9;s11s15;s12;s12;s2;s17s19;s18s19;s3s7;s1s2;s23;s8;s9;s10;s11;s14;s13;s15;s16;s17;s18;s20;s21;s2;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9656.inp" -scrdir="/scratch/" chk=000298991-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 000298991 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000036 0.027065 0.007291 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.646117e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1716.5860187656 272 640 272 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:24,16,15,13,11,10,9,8,17,18,20,21,14,22,23,12,6,7,19,4,5,3,2,1/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,24.1/rA:40O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s4;s6;s6;;s8s10;s7s12;s9;s11s15;s12;s12;s2;s17s19;s18s19;s3s7;s1s2;s23;s8;s9;s10;s11;s14;s13;s15;s16;s17;s18;s20;s21;s2;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349603 0.000000 8.906073 7.123467 0.000000 9.575248 8.824086 4.791421 0.000000 9.221227 8.210616 3.527327 1.452509 0.000000 10.882990 10.226145 5.881449 1.453473 2.497901 0.000000 7.971159 6.789264 2.637219 2.588827 1.499928 3.894368 0.000000 10.260527 9.151019 3.674904 2.466008 1.406242 2.835336 2.494876 0.000000 8.938488 8.347863 5.338821 1.437032 2.546689 2.475039 3.060290 3.803105 0.000000 11.748171 10.965514 5.949604 2.498626 2.862480 1.433040 4.358582 2.443032 3.789589 0.000000 11.463781 11.015368 7.162126 2.494888 3.810419 1.435048 5.080758 4.270189 2.830845 2.491395 0.000000 5.378488 4.285284 3.972163 4.586912 3.944861 5.979134 2.600290 4.980518 4.361129 6.684029 6.889753 0.000000 11.477369 10.492712 4.996423 2.864788 2.471969 2.454563 3.822713 1.424457 4.297085 1.395211 3.765621 6.273507 0.000000 6.698844 5.745820 3.592173 3.161883 2.528559 4.533678 1.386103 3.652633 3.156770 5.225172 5.511253 1.462738 4.879457 0.000000 9.656846 9.306500 6.695358 2.470690 3.818398 2.843225 4.455529 4.933335 1.397077 4.274853 2.442035 5.544694 5.125520 4.443633 0.000000 10.913732 10.612407 7.514554 2.871304 4.322997 2.464017 5.310724 5.129272 2.455186 3.769924 1.394819 6.715144 4.916977 5.481788 1.429799 0.000000 4.273190 3.760494 5.398125 5.343294 4.963735 6.666446 3.812937 6.056201 4.898168 7.491663 7.389654 1.428790 7.240047 2.467126 5.856305 7.048735 0.000000 5.392915 3.728501 3.519906 5.564364 4.715036 6.975245 3.223221 5.583345 5.413694 7.563012 7.977387 1.429495 6.973544 2.573750 6.649843 7.847001 2.439207 0.000000 2.989951 1.418386 5.959490 7.413297 6.801927 8.812385 5.396810 7.767052 6.981642 9.548532 9.624906 2.868630 9.096201 4.327989 7.989860 9.270879 2.436703 2.461177 0.000000 2.915989 2.500799 6.248928 6.726518 6.308642 8.064282 5.062722 7.363350 6.213974 8.887422 8.761110 2.486456 8.590309 3.783688 7.108539 8.348775 1.404265 2.841882 1.422224 0.000000 4.392239 2.430453 4.696039 6.893115 6.101131 8.313016 4.616410 6.965921 6.618769 8.938597 9.256107 2.460482 8.355679 3.836431 7.769063 9.027759 2.798689 1.401119 1.424557 2.454459 0.000000 8.368171 6.823626 1.198961 3.732649 2.480996 4.918590 1.438753 2.931057 4.257243 5.140170 6.177571 3.134532 4.326725 2.475758 5.640454 6.482688 4.538740 3.098345 5.532885 5.565681 4.445761 0.000000 1.263656 1.403440 8.456723 9.752283 9.255393 11.120193 7.896940 10.241240 9.182604 11.923290 11.808188 5.315270 11.535824 6.738261 10.018980 11.317657 4.481663 4.994673 2.545441 3.082746 3.780842 8.076527 0.000000 2.456863 2.453480 9.512747 11.186241 10.633860 12.573251 9.230840 11.580155 10.621856 13.351738 13.285107 6.692191 12.907883 8.140999 11.468578 12.788963 5.968673 6.176464 3.835455 4.582470 4.842150 9.268092 1.528195 0.000000 10.234915 8.958658 3.127560 3.459296 2.163586 3.930874 2.676269 1.095676 4.699248 3.426803 5.365754 5.002818 2.178940 3.868646 5.917384 6.203256 6.175522 5.376141 7.626152 7.384922 6.715043 2.640756 10.109847 11.377860 0.000000 8.048035 7.374582 4.901779 2.190947 2.788575 3.468540 2.725751 4.175169 1.093684 4.677929 3.923568 3.543536 4.953255 2.563398 2.155157 3.441819 4.095487 4.531687 6.033154 5.341247 5.671565 3.841105 8.231542 9.642426 4.894179 0.000000 12.745180 12.029016 6.972487 3.485851 3.958684 2.185182 5.454062 3.442841 4.657349 1.096373 2.708009 7.752394 2.169940 6.292602 4.897912 4.098220 8.508826 8.654639 10.611809 9.909198 10.026765 6.210265 12.960495 14.401611 4.337721 5.621661 0.000000 12.482906 12.070742 8.018138 3.480763 4.678027 2.182555 6.036617 4.890685 3.927331 2.701685 1.096609 7.924739 4.091752 6.525380 3.442272 2.167257 8.416162 9.011799 10.676444 9.793586 10.304581 7.080324 12.852523 14.337385 5.965903 5.019842 2.454040 0.000000 6.808372 6.224502 4.591966 2.858028 2.657375 4.116737 2.095791 3.840986 2.718283 4.948579 4.925930 2.153795 4.847123 1.098646 3.839861 4.819890 2.569707 3.492159 4.824384 3.973940 4.612794 3.424124 7.046327 8.519095 4.277559 2.323153 5.950940 5.927672 0.000000 12.294362 11.245314 5.461293 3.959517 3.452050 3.451557 4.674775 2.181384 5.391407 2.167323 4.655216 7.108698 1.094952 5.771798 6.194291 5.892018 8.108270 7.712650 9.871562 9.426853 9.077467 4.969910 12.314303 13.654962 2.494590 6.030423 2.510368 4.796432 5.799359 0.000000 9.396963 9.182371 7.283698 3.460251 4.705299 3.938324 5.102195 5.912040 2.161835 5.369223 3.430148 5.771147 6.195610 4.887173 1.095555 2.189325 5.912682 6.853465 7.943374 7.040086 7.841631 6.251081 9.803864 11.226068 6.848153 2.477355 5.973510 4.343270 4.287403 7.271138 0.000000 11.558101 11.400016 8.578337 3.966530 5.418294 3.458857 6.380559 6.197666 3.442040 4.655460 2.166639 7.647317 5.889945 6.477373 2.191779 1.095335 7.868567 8.801355 10.094215 9.118880 9.931292 7.554002 12.029172 13.498447 7.278821 4.337560 4.797546 2.505372 5.764354 6.814045 2.516917 0.000000 4.700281 4.649887 6.019581 5.043293 4.901436 6.253021 4.024001 6.030148 4.531329 7.151439 6.837746 2.180424 7.066540 2.645717 5.328082 6.444396 1.097159 3.434830 3.425291 2.155554 3.895841 5.024047 5.157061 6.680571 6.304003 3.878245 8.106483 7.829895 2.268402 7.972488 5.372237 7.199898 0.000000 6.415964 4.580286 2.554194 5.486554 4.477911 6.861227 3.002178 5.188199 5.507922 7.319115 7.960700 2.196746 6.606475 2.850190 6.816070 7.949983 3.441920 1.092009 3.438813 3.933573 2.150087 2.410199 5.916078 6.983159 4.858745 4.690840 8.412004 8.966811 3.913923 7.273191 7.114558 8.948315 4.355768 0.000000 2.202781 2.748485 7.321092 7.425126 7.136259 8.703652 5.986205 8.213361 6.824931 9.580870 9.286890 3.476703 9.374247 4.649039 7.574158 8.790089 2.181921 3.932601 2.176464 1.090759 3.441844 6.596573 2.793759 4.314342 8.291942 5.997350 10.564029 10.297299 4.640656 10.226188 7.413804 9.476163 2.497506 5.024196 0.000000 4.899780 2.640987 4.848995 7.693503 6.811637 9.110944 5.311749 7.576440 7.471437 9.666743 10.103892 3.448982 8.992547 4.728814 8.649885 9.910202 3.896536 2.160346 2.187302 3.449916 1.097852 4.866243 4.041286 4.794386 7.214752 6.515497 10.760513 11.147736 5.594056 9.651572 8.725905 10.828801 4.993690 2.459535 4.349874 0.000000 3.222912 1.023506 7.087712 9.313938 8.601134 10.734983 7.131121 9.473286 8.896397 11.414794 11.590102 4.777983 10.854931 6.230517 9.916070 11.231863 4.509811 3.934234 2.073113 3.379649 2.535327 6.959665 2.066836 2.507631 9.191137 7.902206 12.494834 12.650399 6.840704 11.562768 9.818694 12.052749 5.481335 4.596316 3.752762 2.295172 0.000000 3.177763 2.762672 9.504753 11.524107 10.848612 12.904208 9.421740 11.688892 11.083937 13.581936 13.708672 6.954108 13.035421 8.403951 12.019483 13.311941 6.350467 6.319883 4.128302 5.011635 4.963562 9.350359 2.187571 1.105907 11.388179 10.125457 14.636166 14.748609 8.852093 13.713813 11.862698 14.076361 7.121244 7.045241 4.859497 4.774914 2.567290 0.000000 2.566920 3.372160 10.490958 11.877197 11.402816 13.236991 10.042936 12.380810 11.257397 14.057161 13.879041 7.463274 13.674565 8.883764 12.022356 13.328572 6.588897 7.087095 4.669129 5.184650 5.800716 10.180596 2.148010 1.099113 12.224679 10.299573 15.086890 14.919691 9.158555 14.441369 11.726327 13.984353 7.173785 7.950738 4.702535 5.843200 3.576935 1.791744 0.000000 3.185288 2.755356 9.546004 11.392519 10.855810 12.810941 9.426852 11.836857 10.769030 13.624764 13.508523 6.951570 13.187849 8.402506 11.603048 12.966517 6.351962 6.311208 4.123357 5.013711 4.952385 9.375409 2.188591 1.105896 11.640294 9.742855 14.690283 14.581573 8.849848 13.954984 11.310746 13.665670 7.126071 7.033558 4.866377 4.757518 2.552479 1.790642 1.792132 0.000000 C21H16N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:24,16,15,13,11,10,9,8,17,18,20,21,14,22,23,12,6,7,19,4,5,3,2,1/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,24.1/rA:40O1NN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s4;s6;s6;;s8s10;s7s12;s9;s11s15;s12;s12;s2;s17s19;s18s19;s3s7;s1s2;s23;s8;s9;s10;s11;s14;s13;s15;s16;s17;s18;s20;s21;s2;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5445813 0.0916907 0.0818187 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= 15576 NPrTT= 80752 LenC2= 12368 LenP2D= 38896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.12D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 257 257 258 258 258 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -992.891636051365 -992.822853712253 0.068782339113 -993.100173012390 -0.277319300137 -993.139358432846 -0.039185420456 -993.233918194441 -0.094559761595 -993.243847859424 -0.009929664983 -993.246356422193 -0.002508562769 -993.246564317959 -0.000207895767 -993.246624348481 -0.000060030522 -993.246627916180 -0.000003567699 -993.246718925716 -0.000091009536 -993.246719090090 -0.000000164374 -993.246719183294 -0.000000093204 -993.246719390460 -0.000000207166 -993.246719427606 -0.000000037146 -993.246719431387 -0.000000003780 -993.246719431613 -0.000000000226 -993.246719431634 -0.000000000021 -993.246719431617 0.000000000017 -993.246719432 19 9.881346939828e+02 -5.742023910062e+03 2.044056477882e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 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= 37128 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447874. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 1.72D+03 3.44D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 2.95D+02 3.84D+00. 120 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 2.11D+00 1.23D-01. 120 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 2.23D-03 3.35D-03. 94 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 5.54D-07 4.54D-05. 18 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 5.86D-11 9.42D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 6.71D-15 8.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 595 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 488.760 -15.748 268.915 17.293 0.568 135.436 870.686 -89.034 639.969 45.905 20.396 255.286 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3923.700S 2018-04-20T15:25:05.000+02:00 -18.75438 -14.06027 -14.01593 -10.02438 -9.97323 -9.95297 -9.95087 -9.93545 -9.93321 -9.93198 -9.92879 -9.92512 -9.92440 -9.92171 -9.92073 -9.91768 -9.91369 -9.91355 -9.91333 -9.91309 -9.91306 -9.91281 -9.91239 -9.91122 -0.96788 -0.88066 -0.83957 -0.80573 -0.79367 -0.76373 -0.74602 -0.71884 -0.69620 -0.69375 -0.67930 -0.67574 -0.65219 -0.61297 -0.58177 -0.57140 -0.56884 -0.55448 -0.54285 -0.52917 -0.50420 -0.48155 -0.46866 -0.45910 -0.44691 -0.44562 -0.43059 -0.42197 -0.41346 -0.40340 -0.40242 -0.38965 -0.38622 -0.38096 -0.37659 -0.37060 -0.36953 -0.36150 -0.35976 -0.35798 -0.34578 -0.34364 -0.33567 -0.32673 -0.32071 -0.30826 -0.30446 -0.30021 -0.29653 -0.29493 -0.28646 -0.26696 -0.24890 -0.24279 -0.22934 -0.21910 -0.21217 -0.18984 -0.10587 -0.07517 -0.05339 -0.04904 -0.04816 -0.02312 -0.00855 -0.00498 0.03228 0.03852 0.06530 0.07850 0.09020 0.09353 0.09785 0.10193 0.10666 0.11084 0.12006 0.12319 0.12606 0.12776 0.13283 0.14215 0.14579 0.14953 0.15578 0.16321 0.16673 0.17136 0.18129 0.18355 0.19255 0.20581 0.20755 0.21380 0.22151 0.22637 0.23272 0.23419 0.23848 0.24117 0.25099 0.25737 0.25993 0.26065 0.26709 0.27058 0.27504 0.28141 0.29097 0.29582 0.29890 0.30183 0.31252 0.31756 0.32170 0.32724 0.33063 0.33501 0.33924 0.34336 0.34561 0.35411 0.35667 0.36174 0.36429 0.36799 0.37429 0.37910 0.38169 0.38500 0.38791 0.39207 0.39262 0.39534 0.40296 0.40335 0.41087 0.41891 0.42383 0.42698 0.42881 0.43395 0.44884 0.45300 0.45615 0.47176 0.48012 0.48370 0.49118 0.49519 0.50222 0.52103 0.52859 0.53895 0.54372 0.55186 0.56346 0.57043 0.57748 0.59082 0.59607 0.60056 0.60813 0.61666 0.62188 0.63250 0.64223 0.64644 0.65619 0.66651 0.67221 0.68605 0.70284 0.72041 0.73656 0.74768 0.75364 0.77040 0.78728 0.80354 0.81481 0.82639 0.84922 0.85364 0.87417 0.90109 0.91316 0.91987 0.93396 0.94591 0.95351 0.95734 0.97318 0.98228 0.99278 0.99757 1.02489 1.02877 1.03712 1.05583 1.06050 1.06508 1.07095 1.11566 1.12658 1.14320 1.16817 1.16863 1.19782 1.21213 1.21482 1.22945 1.25502 1.26421 1.27687 1.32616 1.35415 1.38555 1.39577 1.42777 1.44968 1.46664 1.49472 1.66015 22.25445 22.38446 22.40005 22.46865 22.50457 22.55691 22.56176 22.56664 22.58974 22.59726 22.60843 22.62833 22.65390 22.67572 22.69457 22.71981 22.72717 22.75934 22.76405 22.77465 22.78697 31.47513 31.49940 41.52681 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 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.249662 -0.438449 -0.033300 0.158436 0.277083 0.386030 0.209667 -0.394635 -0.386373 -0.458362 -0.436013 0.506344 -0.248681 -0.420342 -0.257422 -0.246827 -0.429621 -0.317933 0.484169 -0.376419 -0.483102 -0.311306 0.217776 -0.798797 0.250627 0.267109 0.241822 0.239102 0.263276 0.232024 0.230325 0.230999 0.233601 0.257845 0.311912 0.224060 0.314861 0.239947 0.271458 0.238773 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N C C C C C C C C C C C C C C C C C C C C C -0.249662 -0.123587 -0.033300 0.158436 0.277083 0.386030 0.209667 -0.144008 -0.119264 -0.216539 -0.196911 0.506344 -0.016657 -0.157067 -0.027097 -0.015828 -0.196020 -0.060088 0.484169 -0.064507 -0.259043 -0.311306 0.217776 -0.048619 0.00000 7.66808789e-01 -2.76196662e-01 7.06566270e-02 4.88760252e+02 -1.57475159e+01 2.68914560e+02 1.72926982e+01 5.68118009e-01 1.35436237e+02 -70.1322 -3.8397 -1.9224 -0.0004 0.0005 0.0007 3.8394 24.0051 31.5354 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 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 -70.1309 23.9969 31.4764 40.7770 42.3122 74.4436 77.6982 100.9357 137.2405 138.2891 164.4148 165.6150 177.8799 244.6636 253.1040 292.6329 311.7003 345.3574 359.9592 391.4199 416.5153 425.1014 432.3211 446.3168 470.9426 502.5062 514.9841 527.4681 539.2141 561.9688 583.6812 621.7426 628.1430 642.0879 655.5780 662.7333 674.3743 744.5268 749.1460 760.2507 770.7572 784.9958 788.0886 815.9146 824.0614 835.7070 846.6513 859.5774 881.8507 920.2962 929.4805 940.9970 951.5148 968.9283 970.7844 984.8942 987.2919 995.4124 998.6553 1005.7711 1029.1465 1032.3799 1072.4216 1101.2014 1133.4635 1153.3665 1175.7123 1191.2465 1199.9505 1220.5291 1226.4058 1236.2082 1259.3348 1272.5673 1285.8795 1316.4236 1339.2277 1371.5435 1378.5364 1388.5455 1402.6373 1409.6541 1427.1227 1441.1350 1448.5698 1453.7845 1468.0041 1492.4462 1508.2350 1515.1532 1576.8739 1581.2798 1586.4055 1595.1926 1621.3240 1628.7470 1637.6405 2143.5275 2988.1021 3072.8959 3109.0665 3115.9788 3122.8653 3126.4455 3127.2940 3135.6469 3137.7457 3138.3272 3153.9080 3161.5121 3167.7378 3186.8033 3198.1421 3518.1157 1.0458 5.6148 4.1065 7.9587 5.5492 4.1632 5.2045 5.1977 9.3642 5.1360 4.6073 7.0692 4.1177 4.1456 4.8999 5.5720 6.3280 5.5522 4.6260 3.8038 3.2494 3.5144 4.3741 7.1007 3.3021 5.5798 3.6133 7.1432 3.3863 3.5102 2.9082 4.6327 6.2857 5.4571 1.1808 5.7062 4.4109 3.3877 1.4090 6.0079 4.8362 4.3460 2.2412 1.6516 4.2684 1.3849 4.4952 1.4693 1.6629 1.4262 6.5328 1.7933 3.0280 1.3621 1.3822 1.7405 1.3710 1.3382 1.3434 2.5634 2.5419 1.6630 2.3797 2.5612 1.4417 1.3831 1.0996 1.3503 1.2299 2.9329 1.8120 1.9086 1.7684 2.0076 2.4762 1.6741 2.2364 3.3354 1.2418 1.8090 2.5011 6.1819 3.4375 2.3705 1.2041 2.4092 1.0465 2.0347 2.6506 3.8371 4.7682 6.7669 5.4493 5.7864 5.7175 6.4800 5.3128 12.6317 1.0385 1.0983 1.0884 1.0906 1.0866 1.0866 1.0908 1.0890 1.0979 1.0914 1.0944 1.0992 1.0993 1.0932 1.0946 1.0764 0.0030 0.0019 0.0024 0.0078 0.0059 0.0136 0.0185 0.0312 0.1039 0.0579 0.0734 0.1142 0.0768 0.1462 0.1849 0.2811 0.3622 0.3902 0.3531 0.3434 0.3321 0.3742 0.4817 0.8334 0.4315 0.8301 0.5646 1.1709 0.5801 0.6531 0.5838 1.0551 1.4612 1.3256 0.2990 1.4766 1.1819 1.1064 0.4659 2.0459 1.6928 1.5779 0.8201 0.6478 1.7078 0.5699 1.8985 0.6396 0.7619 0.7117 3.3253 0.9356 1.6152 0.7534 0.7675 0.9947 0.7874 0.7812 0.7894 1.5278 1.5862 1.0443 1.6125 1.8299 1.0913 1.0840 0.8956 1.1290 1.0434 2.5742 1.6057 1.7185 1.6524 1.9156 2.4123 1.7093 2.3632 3.6967 1.3904 2.0550 2.8992 7.2376 4.1250 2.9007 1.4886 3.0000 1.3288 2.6702 3.5525 5.1900 6.9856 9.9692 8.0802 8.6754 8.8551 10.1282 8.3948 34.1956 5.4634 6.1103 6.1987 6.2389 6.2436 6.2579 6.2853 6.3088 6.3687 6.3334 6.4142 6.4730 6.4992 6.5411 6.5966 7.8498 0.0343 0.1990 4.4359 4.6375 1.3336 5.7075 1.1325 3.2769 0.8179 0.2782 0.8064 4.8653 2.6054 2.4534 0.8771 1.0694 2.2189 11.7409 0.8997 0.8193 0.3756 5.2083 0.4715 0.3337 0.6964 0.4880 20.6881 0.3675 20.0881 11.3880 1.2080 7.3980 2.6237 14.0890 61.2860 5.9917 8.5404 1.2542 0.8124 0.7208 4.8428 8.7880 61.2159 59.1683 0.5808 29.9487 0.3514 49.4497 5.2464 1.3125 8.6978 22.9195 7.0397 0.6198 0.3632 50.5004 1.3772 2.0437 0.3331 7.1837 7.6456 8.1988 3.0704 1.5266 12.3178 1.7660 3.9348 5.0257 44.6695 170.7148 5.5168 3.5158 13.4320 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