Gaussian 09 GINC-KIMIK2078 CBGUSER 000273785 EM64L-G09RevD.01 12-Mar-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 258.20939999999985 0 1 AuxInfo=1/0/N:10,9,21,19,20,13,12,17,18,8,7,11,14,5,16,6,4,3,15,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:38O1NC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s4;s2;s5;s6;s7;s8s12;s11;s1s14;s15;s16;s16;s17;s18;s19s20;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13439.inp" -scrdir="/scratch/" chk=000273785.chk nprocshared=4 mem=3GB #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 000273785 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 15 3 5 9 4 7 6 8 6 10 11 12 22 13 23 24 25 26 27 28 29 14 30 13 31 32 15 33 16 17 18 19 34 20 35 21 36 21 37 38 1.2194 1.415 1.4018 1.4669 1.4355 1.4065 1.4466 1.4066 1.4072 1.4779 1.439 1.3856 1.0846 1.3852 1.0921 1.1047 1.1059 1.1049 1.1014 1.1043 1.1005 1.3483 1.1037 1.4171 1.0889 1.0887 1.4723 1.0904 1.5017 1.401 1.402 1.3977 1.09 1.3976 1.0918 1.3992 1.0883 1.3987 1.0884 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 2 4 3 3 6 2 2 6 4 4 5 3 3 12 4 4 13 2 2 2 24 24 25 5 5 5 27 27 28 6 6 14 7 7 13 8 8 12 11 11 15 1 1 14 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 9 9 4 7 7 6 8 8 6 10 10 5 11 11 12 22 22 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 14 30 30 13 31 31 12 32 32 15 33 33 14 16 16 17 18 18 19 34 34 20 35 35 21 36 36 21 37 37 20 38 38 108.97 125.1947 125.8135 107.2077 130.6775 122.1146 107.514 118.7266 133.7593 109.1921 121.9526 128.8547 107.1136 128.2645 124.6218 117.349 121.1297 121.5212 119.0698 119.3795 121.5505 111.0048 110.9296 110.7562 108.4345 107.5784 108.0109 111.9107 111.374 112.2763 106.4989 107.8003 106.6484 125.9683 115.2926 118.7388 121.3794 119.8814 118.7392 121.36 119.9817 118.6583 120.7446 122.1048 117.1417 122.8449 120.4639 116.6855 121.1817 118.7821 120.0231 119.8673 120.1608 119.9687 119.955 119.5081 120.535 120.0765 119.9229 120.0005 119.9795 119.9279 120.0916 120.0906 119.9445 119.9645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 5 5 9 9 3 3 9 9 3 3 3 5 5 5 2 2 7 7 2 2 4 4 3 3 8 8 3 3 6 6 2 2 10 10 2 2 2 6 6 6 4 4 5 5 3 3 22 22 4 4 23 23 6 6 30 30 7 7 31 31 11 11 33 33 1 1 14 14 15 15 18 18 15 15 17 17 16 16 34 34 16 16 35 35 17 17 36 36 18 18 37 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 3 3 3 5 5 5 5 9 9 9 9 9 9 4 4 4 4 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 7 4 7 6 10 6 10 24 25 26 24 25 26 6 8 6 8 12 22 12 22 5 11 5 11 13 23 13 23 4 11 4 11 27 28 29 27 28 29 14 30 14 30 13 31 13 31 12 32 12 32 15 33 15 33 8 32 8 32 1 16 1 16 17 18 17 18 19 34 19 34 20 35 20 35 21 36 21 36 21 37 21 37 20 38 20 38 19 38 19 38 0.5312 -179.6667 178.9097 -1.2882 -0.4781 179.7775 -178.844 1.4115 139.3779 -99.9914 19.94 -42.5132 78.1175 -161.951 -0.3847 179.5337 179.7924 -0.2891 -179.5931 0.4723 0.1837 -179.7509 0.0998 -179.886 -179.8012 0.2129 0.1942 -179.673 -179.9134 0.2194 0.2289 -179.7846 179.9505 -0.0631 65.5892 -175.3241 -55.7996 -114.1009 4.9858 124.5103 1.049 -179.1695 -178.9345 0.847 0.0096 179.9964 179.9439 -0.0693 -0.0093 -179.9647 179.8549 -0.1005 -179.7437 -0.8593 0.4816 179.366 -0.098 179.858 179.9151 -0.1289 7.5993 -173.266 -171.3388 7.7959 -138.7826 39.8998 42.0608 -139.2568 179.2362 -0.115 0.57 -178.7811 -179.7361 -0.2306 -1.0381 178.4674 0.207 -179.7274 179.5594 -0.375 0.7279 -179.6406 -178.7724 0.8591 -0.5177 179.7122 179.4167 -0.3534 0.0488 179.8188 -179.5821 0.1879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 228 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 10934 LenP2D= 34818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.30D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00164 0.00572 0.01039 0.01135 0.01407 0.01537 0.01658 0.01710 0.01735 0.01767 0.01859 0.01978 0.01999 0.02050 0.02073 0.02086 0.02086 0.02100 0.02103 0.02109 0.02112 0.02122 0.02137 0.02151 0.02158 0.02184 0.02207 0.02724 0.02823 0.04326 0.07244 0.07332 0.07406 0.07434 0.14828 0.15503 0.15854 0.15987 0.15998 0.16000 0.16000 0.16002 0.16002 0.16006 0.16014 0.16024 0.16035 0.16089 0.16117 0.16164 0.16251 0.21938 0.22003 0.22008 0.22080 0.22439 0.22969 0.23591 0.24589 0.24735 0.24979 0.25011 0.25240 0.25412 0.26614 0.30452 0.30705 0.33056 0.33141 0.33233 0.33365 0.33527 0.33615 0.33649 0.34152 0.34613 0.34662 0.34804 0.34936 0.34941 0.34955 0.34973 0.34996 0.35016 0.35393 0.35686 0.36150 0.36786 0.38360 0.39328 0.41354 0.41516 0.41701 0.41882 0.42770 0.43629 0.43962 0.44605 0.45741 0.45871 0.46695 0.46954 0.47366 0.48961 0.50377 0.56028 0.83516 RFO step: Lambda=-2.11007871D-08. 1 2 3 0.00119217 0.00000108 0.00000000 0.00000039 0.00000005 0.00000005 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 D89 D90 D91 D92 2.42212 2.66328 2.64149 2.76729 2.71300 2.66323 2.76941 2.67998 2.68749 2.83688 2.72346 2.66666 2.06957 2.66656 2.06518 2.07804 2.08920 2.08921 2.09207 2.07860 2.09200 2.60619 2.07938 2.68782 2.07012 2.07014 2.79020 2.06172 2.85533 2.68640 2.68669 2.66865 2.06849 2.66157 2.06936 2.67208 2.07080 2.67631 2.07070 2.07112 1.90690 2.15624 2.22004 1.88444 2.24934 2.14940 1.86753 2.06220 2.35342 1.90727 2.11823 2.25768 1.85862 2.27702 2.14754 2.04841 2.12659 2.10818 2.08220 2.11713 2.08384 1.92030 1.93194 1.93147 1.89191 1.89225 1.89496 1.95361 1.92774 1.95346 1.87330 1.87806 1.87384 2.25642 2.04016 1.98661 2.10758 2.08771 2.08789 2.11656 2.08502 2.08160 2.09125 2.11673 2.07516 2.11978 2.07974 2.08365 2.16045 2.05199 2.07068 2.10439 2.10626 2.07241 2.10927 2.05154 2.12237 2.09807 2.09112 2.09399 2.09527 2.09386 2.09405 2.08866 2.09625 2.09826 0.00061 -3.13870 -3.13936 0.00451 -0.00246 -3.14152 3.13744 -0.00162 -3.14019 -1.04953 1.05222 0.00333 2.09399 -2.08745 0.00140 -3.13416 3.14087 0.00531 3.13714 -0.00300 -0.00186 3.14119 -0.00283 3.13634 3.13126 -0.01276 -0.00453 3.13137 -3.13798 -0.00209 0.00326 -3.13613 -3.14114 0.00266 1.06010 -3.13684 -1.05001 -2.07840 0.00785 2.09468 -0.03305 3.10973 3.10577 -0.03464 -0.00229 -3.14157 3.13786 -0.00142 0.00060 3.14076 -3.13541 0.00476 3.13164 -0.00050 -0.01111 3.13993 0.00296 -3.13721 -3.14095 0.00207 -0.03995 3.10828 3.09242 -0.04253 3.00569 -0.12379 -0.14239 3.01132 -3.13131 -0.00689 -0.00196 3.12246 3.13614 -0.00193 0.00603 -3.13205 -0.00369 3.13561 -3.12844 0.01086 -0.00443 3.13779 3.13350 -0.00746 0.00534 -3.13903 -3.13396 0.00486 -0.00130 -3.14011 3.13966 0.00085 0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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0.00003 -0.00025 -0.00001 0.00007 0.00031 0.00002 0.00028 -0.00033 -0.00007 0.00009 -0.00013 0.00011 -0.00011 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00081 0.00053 0.00108 0.00081 0.00007 0.00004 0.00004 0.00002 0.00005 0.00008 -0.00020 -0.00018 -0.00017 0.00007 0.00010 0.00034 -0.00010 -0.00012 -0.00007 -0.00010 0.00027 0.00031 0.00003 0.00008 -0.00002 -0.00019 -0.00006 -0.00023 -0.00002 -0.00003 0.00016 0.00015 0.00001 0.00010 -0.00015 -0.00007 -0.00003 -0.00006 -0.00002 -0.00005 0.00002 0.00003 -0.00007 -0.00006 -0.00010 0.00003 -0.00007 0.00006 0.00010 -0.00002 0.00010 -0.00003 0.00006 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00004 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00004 -0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00006 -0.00005 -0.00001 0.00002 -0.00001 0.00001 -0.00005 0.00006 -0.00002 0.00002 -0.00003 -0.00006 -0.00001 0.00004 0.00008 0.00001 -0.00005 0.00010 0.00003 -0.00012 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00015 -0.00011 -0.00001 -0.00003 0.00004 -0.00006 0.00004 0.00002 0.00000 -0.00010 0.00010 -0.00003 0.00005 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00003 -0.00033 -0.00026 -0.00026 -0.00019 0.00018 0.00024 0.00011 0.00017 0.00123 0.00119 0.00116 0.00132 0.00127 0.00124 0.00034 -0.00003 0.00027 -0.00010 -0.00009 -0.00011 -0.00001 -0.00003 -0.00023 -0.00004 0.00023 0.00043 0.00009 0.00039 -0.00041 -0.00011 0.00003 -0.00014 -0.00003 -0.00020 0.00013 0.00018 0.00014 0.00020 0.00025 0.00020 0.00132 0.00114 0.00154 0.00136 0.00012 0.00007 0.00014 0.00008 0.00001 0.00006 -0.00028 -0.00024 -0.00013 0.00026 0.00005 0.00044 -0.00013 -0.00017 -0.00007 -0.00011 0.00015 0.00019 -0.00023 -0.00019 -0.00079 -0.00077 -0.00082 -0.00080 0.00006 -0.00001 0.00004 -0.00003 -0.00004 0.00002 -0.00002 0.00004 -0.00002 -0.00003 0.00005 0.00003 -0.00002 0.00001 -0.00008 -0.00004 -0.00002 0.00003 -0.00001 0.00004 0.00004 -0.00001 0.00001 -0.00004 2.42217 2.66331 2.64148 2.76728 2.71299 2.66320 2.76942 2.67996 2.68751 2.83690 2.72342 2.66668 2.06957 2.66659 2.06517 2.07804 2.08920 2.08922 2.09206 2.07859 2.09200 2.60619 2.07939 2.68780 2.07012 2.07014 2.79022 2.06172 2.85531 2.68644 2.68665 2.66863 2.06848 2.66159 2.06935 2.67208 2.07079 2.67630 2.07070 2.07112 1.90691 2.15625 2.22003 1.88443 2.24937 2.14939 1.86755 2.06223 2.35339 1.90728 2.11823 2.25767 1.85861 2.27703 2.14754 2.04841 2.12665 2.10813 2.08219 2.11715 2.08383 1.92031 1.93189 1.93153 1.89189 1.89228 1.89493 1.95355 1.92772 1.95349 1.87338 1.87807 1.87379 2.25651 2.04019 1.98648 2.10759 2.08769 2.08791 2.11655 2.08501 2.08162 2.09121 2.11688 2.07505 2.11978 2.07971 2.08368 2.16039 2.05203 2.07070 2.10439 2.10616 2.07251 2.10924 2.05159 2.12235 2.09805 2.09114 2.09400 2.09528 2.09388 2.09403 2.08868 2.09627 2.09824 0.00028 -3.13896 -3.13962 0.00432 -0.00227 -3.14128 3.13755 -0.00145 -3.13895 -1.04834 1.05338 0.00464 2.09526 -2.08621 0.00174 -3.13419 3.14114 0.00521 3.13704 -0.00311 -0.00187 3.14116 -0.00306 3.13630 3.13149 -0.01233 -0.00443 3.13176 -3.13839 -0.00219 0.00329 -3.13628 -3.14116 0.00246 1.06023 -3.13665 -1.04987 -2.07820 0.00810 2.09488 -0.03173 3.11087 3.10731 -0.03328 -0.00217 -3.14150 3.13800 -0.00133 0.00061 3.14082 -3.13569 0.00452 3.13151 -0.00024 -0.01106 3.14037 0.00283 -3.13738 -3.14102 0.00195 -0.03980 3.10847 3.09220 -0.04272 3.00490 -0.12455 -0.14321 3.01052 -3.13126 -0.00690 -0.00192 3.12243 3.13611 -0.00192 0.00601 -3.13201 -0.00371 3.13557 -3.12839 0.01089 -0.00446 3.13780 3.13342 -0.00750 0.00532 -3.13900 -3.13396 0.00490 -0.00126 -3.14012 3.13967 0.00081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000007 0.006218 0.001192 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.155132e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 15 3 5 9 4 7 6 8 6 10 11 12 22 13 23 24 25 26 27 28 29 14 30 13 31 32 15 33 16 17 18 19 34 20 35 21 36 21 37 38 1.2817 1.4093 1.3978 1.4644 1.4357 1.4093 1.4655 1.4182 1.4222 1.5012 1.4412 1.4111 1.0952 1.4111 1.0928 1.0996 1.1056 1.1056 1.1071 1.0999 1.107 1.3791 1.1004 1.4223 1.0955 1.0955 1.4765 1.091 1.511 1.4216 1.4217 1.4122 1.0946 1.4084 1.0951 1.414 1.0958 1.4162 1.0958 1.096 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 2 2 4 3 3 6 2 2 6 4 4 5 3 3 12 4 4 13 2 2 2 24 24 25 5 5 5 27 27 28 6 6 14 7 7 13 8 8 12 11 11 15 1 1 14 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 9 9 4 7 7 6 8 8 6 10 10 5 11 11 12 22 22 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 14 30 30 13 31 31 12 32 32 15 33 33 14 16 16 17 18 18 19 34 34 20 35 35 21 36 36 21 37 37 20 38 38 109.2575 123.5437 127.1988 107.9707 128.8778 123.1514 107.0018 118.1556 134.8413 109.2786 121.3658 129.3554 106.4911 130.4638 123.045 117.3654 121.8448 120.7898 119.3015 121.3027 119.3951 110.025 110.6922 110.665 108.3984 108.4181 108.573 111.9338 110.4511 111.9248 107.3319 107.6048 107.3633 129.2831 116.8927 113.8242 120.7554 119.6173 119.6272 121.2699 119.4629 119.2671 119.82 121.2797 118.8981 121.4547 119.1601 119.3841 123.7846 117.5703 118.6415 120.5727 120.6798 118.7404 120.8521 117.5445 121.6031 120.2105 119.8123 119.9771 120.0503 119.9692 119.9805 119.6716 120.1065 120.2217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 5 5 9 9 3 3 9 9 3 3 3 5 5 5 2 2 7 7 2 2 4 4 3 3 8 8 3 3 6 6 2 2 10 10 2 2 2 6 6 6 4 4 5 5 3 3 22 22 4 4 23 23 6 6 30 30 7 7 31 31 11 11 33 33 1 1 14 14 15 15 18 18 15 15 17 17 16 16 34 34 16 16 35 35 17 17 36 36 18 18 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 3 3 3 3 5 5 5 5 9 9 9 9 9 9 4 4 4 4 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 4 7 4 7 6 10 6 10 24 25 26 24 25 26 6 8 6 8 12 22 12 22 5 11 5 11 13 23 13 23 4 11 4 11 27 28 29 27 28 29 14 30 14 30 13 31 13 31 12 32 12 32 15 33 15 33 8 32 8 32 1 16 1 16 17 18 17 18 19 34 19 34 20 35 20 35 21 36 21 36 21 37 21 37 20 38 20 38 19 38 19 0.0348 -179.8344 -179.8723 0.2585 -0.1408 -179.9956 179.762 -0.0928 -179.9194 -60.1336 60.2875 0.1907 119.9766 -119.6023 0.0801 -179.5742 179.9585 0.3042 179.7447 -0.1717 -0.1067 179.9769 -0.1621 179.6988 179.408 -0.731 -0.2594 179.4142 -179.7931 -0.1195 0.1865 -179.6873 -179.9738 0.1524 60.7395 -179.7277 -60.1611 -119.0833 0.4496 120.0162 -1.8935 178.1745 177.9475 -1.9846 -0.1313 -179.9984 179.7861 -0.0811 0.0342 179.9525 -179.6457 0.2726 179.4299 -0.0288 -0.6364 179.9049 0.1697 -179.7488 -179.9632 0.1184 -2.2887 178.0915 177.1829 -2.4369 172.2131 -7.0926 -8.1583 172.536 -179.411 -0.395 -0.1123 178.9037 179.6878 -0.1108 0.3454 -179.4532 -0.2116 179.6571 -179.2464 0.6223 -0.254 179.7822 179.5363 -0.4275 0.3059 -179.8533 -179.5625 0.2783 -0.0747 -179.9153 179.889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.20939999999985 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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 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 C 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13243 0.85925 0.97048 0.84529 1.33690 1.08939 0.98214 0.43912 0.19866 0.35011 1.15916 0.83105 0.82149 0.72411 0.96690 0.97558 1.14478 0.07431 0.11292 0.41208 1.17432 0.81384 0.75823 0.32465 0.92946 0.83513 0.83261 -0.05783 -0.04248 0.21052 1.17427 0.81374 0.74909 0.44469 0.90002 0.92909 0.81017 -0.09496 -0.09823 0.21479 1.17437 0.81390 0.76078 0.32578 0.84995 0.90749 0.80518 0.02588 -0.07871 0.21046 1.17421 0.81384 0.74169 0.45012 0.91665 0.89405 0.84465 -0.09364 -0.18622 0.23571 1.17429 0.81408 0.74707 0.51724 0.94122 0.91392 0.79724 0.16961 0.04587 0.25565 1.17433 0.81396 0.75129 0.53000 0.94841 0.91977 0.76820 0.16300 0.00966 0.24388 1.17422 0.81440 0.73275 0.71709 0.78919 0.94974 0.96053 0.09600 0.19175 0.21642 1.17411 0.81432 0.72135 0.71328 0.94987 0.88263 0.93167 0.24692 0.15095 0.20591 1.17439 0.81381 0.75709 0.55566 0.93376 0.96013 0.71808 0.01206 0.13646 0.20728 1.17437 0.81412 0.75324 0.52840 0.92064 0.93165 0.77012 0.01133 0.07315 0.24625 1.17436 0.81408 0.74998 0.53582 0.91500 0.93952 0.77293 0.00742 0.14360 0.24907 1.17430 0.81388 0.74805 0.52358 0.91350 0.93581 0.80159 0.01681 0.09985 0.27947 1.17449 0.81371 0.78604 0.35466 0.94690 0.87703 0.69963 0.09814 0.04862 0.18783 1.17434 0.81380 0.75705 0.43486 0.90500 0.87670 0.83652 -0.07321 -0.06561 0.02124 1.17436 0.81398 0.75296 0.54439 0.92107 0.86591 0.84137 0.17936 0.11220 0.19745 1.17437 0.81398 0.75440 0.54604 0.89153 0.89349 0.83622 0.06446 0.19724 0.22410 1.17438 0.81411 0.75478 0.51170 0.89890 0.88490 0.83839 -0.00769 0.18511 0.18579 1.17438 0.81411 0.75527 0.51472 0.91463 0.87328 0.83412 0.14331 0.04354 0.16652 1.17440 0.81412 0.75690 0.51909 0.91198 0.87997 0.82496 0.12148 0.11660 0.11757 0.52042 0.24710 0.52083 0.26338 0.51017 0.24814 0.50992 0.24549 0.50971 0.24888 0.50812 0.24928 0.50749 0.23439 0.50900 0.25198 0.51102 0.24942 0.51899 0.25375 0.51924 0.25207 0.52167 0.26093 0.51888 0.22600 0.51471 0.22063 0.51973 0.24935 0.51947 0.24812 0.51933 0.24864 -5.6764 -0.9267 -0.2319 5.7562 -90.9126 -117.1822 -126.2310 -20.7279 2.4705 1.8938 20.5293 -5.7403 -14.7890 -20.7279 2.4705 1.8938 -90.0297 -32.2728 -46.1713 -46.2355 -7.0802 10.6772 14.5631 5.1658 -15.4179 16.8122 -7766.5275 -2129.5569 -303.0961 -178.1847 245.0837 34.7628 7.2181 114.9777 27.8632 -1768.0649 -1611.8281 -426.1464 62.1952 -6.0946 27.1219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.20939999999985 AuxInfo=1/0/N:10,9,21,19,20,13,12,17,18,8,7,11,14,5,16,6,4,3,15,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:38O1NC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s4;s2;s5;s6;s7;s8s12;s11;s1s14;s15;s16;s16;s17;s18;s19s20;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.403772 0.000000 6.581403 1.409347 0.000000 5.407261 2.301280 1.435655 0.000000 5.095077 1.397818 2.289023 2.313768 0.000000 4.266467 2.299806 2.332216 1.465509 1.422161 0.000000 7.876796 2.542791 1.409319 2.502035 3.664741 3.688636 0.000000 5.848966 3.628078 2.448229 1.418185 3.720980 2.662717 2.876412 0.000000 7.654919 1.464388 2.532099 3.710997 2.563869 3.724477 3.105559 4.950727 0.000000 5.102162 2.528240 3.716860 3.790674 1.501213 2.642701 5.029264 5.176968 3.066715 0.000000 2.833410 3.676232 3.748805 2.639334 2.516915 1.441190 5.060848 3.402062 5.037447 3.160356 0.000000 8.152810 3.766018 2.409518 2.843520 4.656077 4.275432 1.411134 2.469366 4.504096 6.117520 5.464326 0.000000 7.256629 4.178833 2.786446 2.441554 4.674068 3.876172 2.463146 1.411085 5.253877 6.174322 4.783385 1.422332 0.000000 2.407906 4.846880 4.612301 3.266006 3.827747 2.548717 5.764730 3.472341 6.269538 4.534891 1.379138 5.850342 4.870675 0.000000 1.281729 6.139448 6.045334 4.730766 4.973567 3.859933 7.232432 4.910863 7.508297 5.351153 2.471302 7.317833 6.290680 1.476512 0.000000 2.411050 7.424530 7.137219 5.739042 6.354137 5.125395 8.192209 5.580096 8.838841 6.838989 3.839989 8.048700 6.852702 2.579233 1.510976 0.000000 3.718981 7.689927 7.148341 5.715441 6.811919 5.455423 8.014150 5.215378 9.145948 7.549272 4.408173 7.634133 6.320434 3.032845 2.587044 1.421580 0.000000 2.800945 8.638295 8.457865 7.083502 7.478960 6.347942 9.558801 6.984431 10.014982 7.767450 4.977803 9.452677 8.261648 3.851122 2.508568 1.421734 2.445356 0.000000 4.869276 9.062779 8.451122 7.021491 8.217435 6.850249 9.228042 6.376789 10.522716 8.958040 5.819527 8.717692 7.346952 4.443446 3.871689 2.461171 1.412189 2.821521 0.000000 4.208014 9.878104 9.582485 8.172216 8.776073 7.578345 10.595621 7.888504 11.283935 9.140121 6.260138 10.346333 9.070180 5.036186 3.818329 2.461469 2.825691 1.408444 2.446998 0.000000 5.069636 10.071613 9.583964 8.149733 9.105806 7.799118 10.451871 7.630185 11.517956 9.675523 6.618589 10.021515 8.670413 5.279459 4.356188 2.846749 2.450147 2.446871 1.414003 1.416240 0.000000 8.775426 2.876588 2.194146 3.497432 4.199315 4.521753 1.095170 3.971579 2.888752 5.393243 5.942950 2.184692 3.458908 6.756763 8.210012 9.228753 9.092889 10.580575 10.317563 11.648176 11.533640 0.000000 5.319064 4.495604 3.454226 2.194550 4.308791 3.021219 3.968875 1.092847 5.889212 5.659915 3.285663 3.451518 2.167784 2.920488 4.240193 4.690580 4.192479 6.098074 5.307476 6.911457 6.580144 5.063995 0.000000 7.574634 2.111042 3.425973 4.397996 2.687238 4.054978 4.174426 5.739019 1.099649 2.598452 5.187928 5.556995 6.205522 6.514514 7.613110 9.026169 9.490300 10.105205 10.892191 11.429449 11.791054 3.985541 6.589928 0.000000 8.291321 2.123866 2.859439 4.125448 3.278841 4.320193 3.111921 5.239484 1.105559 3.820204 5.656435 4.480208 5.368755 6.839024 8.106939 9.405638 9.671235 10.589798 11.028514 11.839613 12.043351 2.697002 6.219931 1.788550 0.000000 8.299583 2.123531 2.860009 4.124138 3.276538 4.316557 3.116366 5.241807 1.105563 3.817162 5.650088 4.485430 5.373546 6.822288 8.094991 9.377755 9.594800 10.594827 10.947848 11.832244 11.997005 2.703800 6.223943 1.788774 1.795312 0.000000 5.749710 2.874500 4.137885 4.385161 2.172752 3.360773 5.349877 5.770869 3.075888 1.107075 3.912041 6.511299 6.683241 5.252405 6.037146 7.508212 8.202279 8.423420 9.601848 9.789313 10.323663 5.586710 6.307005 2.435107 3.997364 3.569410 0.000000 4.176453 3.431502 4.432620 4.167887 2.148826 2.788244 5.813510 5.450015 4.145629 1.099948 2.758965 6.764300 6.609135 4.048251 4.607738 6.116834 6.978359 6.921040 8.365883 8.315552 8.961251 6.302789 5.730880 3.692243 4.875044 4.873390 1.777930 0.000000 5.740525 2.870597 4.135805 4.386500 2.172612 3.365396 5.345686 5.769892 3.069360 1.107038 3.922602 6.507326 6.680142 5.276543 6.056080 7.546356 8.294762 8.420809 9.697195 9.802140 10.381306 5.580862 6.305012 2.425607 3.567528 3.988052 1.786755 1.778259 0.000000 2.393983 4.074070 4.474714 3.570085 2.722835 2.173116 5.854446 4.473233 5.270950 2.794264 1.100361 6.412979 5.833431 2.082976 2.572553 4.076788 4.934785 4.975398 6.316575 6.346102 6.923003 6.638613 4.383823 5.188973 5.939317 5.942000 3.529943 2.056790 3.526530 0.000000 9.221812 4.693314 3.408673 3.938801 5.689060 5.368863 2.172385 3.453784 5.223329 7.123576 6.555180 1.095460 2.182562 6.894258 8.352085 9.009869 8.499141 10.418590 9.502920 11.251360 10.841138 2.513149 4.342668 6.312011 5.074151 5.080665 7.469309 7.816839 7.464416 7.508411 0.000000 7.797828 5.273279 3.881820 3.433515 5.716914 4.808644 3.446922 2.170681 6.337136 7.211455 5.543438 2.178660 1.095471 5.393692 6.724394 7.062487 6.327067 8.455505 7.184496 9.114338 8.553544 4.353447 2.486309 7.298849 6.413922 6.420270 7.734082 7.582395 7.730068 6.628215 2.499436 0.000000 3.367006 5.041479 4.496085 3.064238 4.271561 2.863964 5.451985 2.821066 6.503950 5.237568 2.157505 5.285889 4.141578 1.091015 2.219762 2.769227 2.674398 4.171154 4.028871 5.144823 5.091852 6.508991 2.033364 6.916029 7.003952 6.979079 5.937844 4.915912 5.969579 3.077713 6.267836 4.509875 0.000000 4.097595 6.986597 6.311550 4.890829 6.253456 4.852485 7.079136 4.247590 8.446970 7.164027 4.032567 6.620145 5.286668 2.713195 2.837783 2.192477 1.094597 3.446140 2.163093 3.920021 3.432524 8.165794 3.202950 8.888895 8.951113 8.836359 7.799231 6.736402 7.931771 4.764725 7.456676 5.263844 2.013953 0.000000 2.411327 8.684625 8.678830 7.372405 7.431777 6.449317 9.872669 7.470590 9.994001 7.509693 5.021018 9.912857 8.810107 4.118405 2.653176 2.158796 3.425139 1.095057 3.916191 2.190736 3.450116 10.848826 6.680900 9.966323 10.586402 10.624199 8.151637 6.571614 8.106026 4.779676 10.923125 9.113894 4.678517 4.337149 0.000000 5.843909 9.450501 8.697220 7.296011 8.734441 7.332764 9.327779 6.464202 10.910122 9.604104 6.455173 8.664925 7.260033 5.092215 4.759136 3.451400 2.175732 3.917323 1.095818 3.441046 2.179137 10.420031 5.380284 11.371380 11.383128 11.271613 10.231762 9.100967 10.357816 7.074732 9.353623 6.940904 4.478751 2.483352 5.011933 0.000000 4.847016 10.805520 10.578122 9.181460 9.652335 8.511254 11.626618 8.949884 12.187530 9.904955 7.150704 11.412466 10.147388 5.993170 4.682404 3.452076 3.921460 2.174009 3.440677 1.095770 2.181148 12.669311 7.985433 12.273171 12.748847 12.761877 10.543866 9.019442 10.532180 7.122179 12.327223 10.200751 6.184637 5.015778 2.529728 4.347685 0.000000 6.138601 11.116698 10.578926 9.144402 10.178895 8.856973 11.391564 8.541407 12.568721 10.768946 7.701439 10.883923 9.504997 6.352996 5.452031 3.942736 3.443050 3.440668 2.180668 2.183918 1.095987 12.480154 7.470462 12.864809 13.081824 13.030512 11.411725 10.056729 11.474222 8.018879 11.654492 9.296846 6.105077 4.333998 4.360993 2.511294 2.515465 0.000000 0.6272474 0.1376951 0.1132554 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= 238 238 238 238 238 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 10780 LenP2D= 34293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.95D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 237 237 237 237 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -862.670153623104 -862.662320770221 0.007832852882 -862.866208248616 -0.203887478394 -860.607602943114 2.258605305502 -862.823648192884 -2.216045249770 -862.995171479381 -0.171523286497 -863.029270961135 -0.034099481754 -863.033674700499 -0.004403739365 -863.034564251758 -0.000889551258 -863.034665179363 -0.000100927605 -863.034667706882 -0.000002527519 -863.034722006667 -0.000054299785 -863.034728897395 -0.000006890727 -863.034727391720 0.000001505675 -863.034729130616 -0.000001738896 -863.034729180677 -0.000000050061 -863.034729182361 -0.000000001684 -863.034729182450 -0.000000000089 -863.034729182502 -0.000000000053 -863.034729183 19 8.594647722060e+02 -4.950369246175e+03 1.756155519693e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.23324965e+00 -3.64588248e-01 -9.12517318e-02 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011872447 0.080214205 0.004632079 -0.002212345 -0.002654605 0.002243886 0.004297966 0.006667831 -0.000551118 -0.008642353 0.001041980 -0.000276963 -0.003876024 -0.008271700 0.000466577 0.004732614 0.000980807 0.000283558 -0.006792817 0.018039374 -0.001651510 0.013254495 0.008657945 -0.000802293 -0.000981119 0.000873058 -0.001194346 0.002823978 0.012272071 -0.001254596 -0.027857151 0.015867209 -0.001351358 0.005235998 -0.016323070 0.001665951 -0.004923312 -0.015191954 0.001399508 0.021221936 -0.013257508 -0.001010625 -0.008906024 -0.067032510 -0.003036982 -0.008524743 0.005911304 0.002325897 -0.006181359 -0.005519120 -0.003096135 0.004186076 0.007628620 0.004747184 -0.000354631 -0.007551360 -0.006574401 0.006664360 0.004099134 0.005782059 0.008532249 -0.007391763 -0.000995962 -0.007446364 -0.001331302 -0.000133097 -0.002633236 -0.005912569 0.000762765 0.001249740 -0.000618794 -0.000402498 -0.000915568 0.000357613 -0.000436000 0.003471953 0.000331596 -0.000103626 -0.002802447 0.002410257 0.002733270 -0.001544186 -0.002165698 0.000379108 -0.003299538 0.001317242 -0.002565281 0.005759106 -0.003440235 0.000288821 -0.002895931 -0.003609007 0.000322305 0.002394780 -0.004013432 0.000411682 0.001602052 0.002411142 -0.001006707 -0.003441132 -0.000576257 -0.002165357 -0.001162226 0.002179522 0.000901447 0.000199722 -0.004036815 -0.003369567 0.004070206 0.000687903 0.002893915 0.003822826 -0.003051115 -0.000261594 0.080214205 0.011628624 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -863.049288246690 -863.049311466135 -0.000023219445 -863.049311493793 -0.000000027658 -863.049311492202 0.000000001591 -863.049311556518 -0.000000064316 -863.049311557650 -0.000000001132 -863.049311557692 -0.000000000042 -863.049311557698 -0.000000000005 -863.049311558 8 8.586001470598e+02 -4.908833704342e+03 1.735900055173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.722796 -14.064923 -9.964423 -9.960650 -9.955582 -9.944945 -9.916526 -9.914921 -9.914295 -9.913218 -9.911729 -9.909468 -9.909265 -9.909087 -9.908080 -9.908051 -9.906207 -9.905250 -9.903830 -9.898388 -9.891539 -0.921780 -0.914818 -0.778762 -0.773343 -0.754164 -0.707511 -0.703952 -0.683535 -0.679840 -0.672061 -0.644603 -0.632727 -0.585188 -0.558351 -0.551632 -0.540858 -0.523314 -0.507420 -0.483341 -0.463799 -0.458649 -0.444809 -0.437534 -0.423766 -0.418886 -0.405500 -0.398519 -0.392804 -0.391125 -0.388773 -0.376577 -0.373780 -0.370089 -0.358471 -0.356564 -0.351948 -0.346511 -0.343566 -0.325347 -0.317808 -0.309275 -0.305379 -0.297969 -0.296647 -0.287557 -0.273415 -0.229497 -0.225446 -0.219349 -0.208808 -0.182972 -0.178664 -0.093567 -0.054168 -0.038038 -0.031204 -0.020489 0.027871 0.057967 0.061314 0.065040 0.076313 0.091672 0.094647 0.109903 0.114479 0.116018 0.122480 0.124512 0.129676 0.133727 0.134433 0.140750 0.143319 0.147098 0.165423 0.170734 0.174620 0.177264 0.182786 0.189546 0.194137 0.211954 0.212367 0.214964 0.220266 0.224855 0.230321 0.240228 0.240728 0.255895 0.259710 0.260850 0.267005 0.269802 0.277514 0.279440 0.284882 0.295230 0.300160 0.306057 0.316317 0.317060 0.329940 0.332766 0.339861 0.340291 0.341807 0.350903 0.354207 0.358494 0.360018 0.362095 0.367553 0.372264 0.373571 0.386526 0.391246 0.394775 0.397637 0.398157 0.408574 0.413022 0.414953 0.418819 0.425459 0.428562 0.429695 0.435758 0.455692 0.456719 0.469457 0.474610 0.487592 0.493043 0.495678 0.507215 0.521451 0.529240 0.544461 0.547325 0.563486 0.579335 0.590478 0.601756 0.603930 0.616950 0.623947 0.632472 0.636855 0.661178 0.667398 0.674901 0.681013 0.714513 0.723747 0.730893 0.794211 0.799007 0.811225 0.831464 0.845021 0.853185 0.871237 0.897975 0.913646 0.926364 0.936195 0.949195 0.956640 0.970212 0.992401 1.003413 1.009557 1.014126 1.030150 1.046898 1.060752 1.080738 1.086412 1.096792 1.099644 1.113752 1.127598 1.142646 1.157670 1.173141 1.181496 1.190927 1.200202 1.236567 1.252835 1.269790 1.304992 1.316215 1.331162 1.430409 1.439553 1.483922 1.498071 1.590774 1.695376 22.277949 22.403563 22.488787 22.509274 22.528026 22.556952 22.566770 22.580256 22.597049 22.613934 22.629283 22.678589 22.679356 22.689793 22.712358 22.742059 22.783110 22.794113 22.812649 31.518125 41.575699 29.117676 22.045118 15.955752 15.955496 15.957174 15.952848 15.955410 15.954714 15.952436 15.953034 15.953568 15.956222 15.953496 15.954755 15.954932 15.955676 15.955656 15.955887 15.955669 15.954324 15.952736 1.822282 2.579138 1.546489 1.511026 1.549566 1.537829 1.560332 1.624430 1.625703 1.619658 1.625637 1.622992 1.600850 1.562427 1.506410 1.472468 1.556800 1.310412 1.280625 1.308367 1.269024 1.369293 1.025585 1.339892 1.351828 1.255084 1.369756 1.440922 0.971026 1.305400 1.329708 1.287849 1.197405 1.386366 1.051631 1.476697 1.393596 1.418876 1.580782 1.442172 1.141457 1.537677 1.407481 1.138923 1.561250 1.279544 1.188574 1.158024 1.387825 1.304946 2.319224 1.486239 1.663956 1.456842 1.385888 1.431161 1.570651 1.773141 1.103418 1.585381 1.397847 1.342852 1.120922 1.141271 1.144380 1.253457 1.644524 1.758233 1.245712 1.298366 1.050388 1.126289 1.225844 1.329093 1.167403 1.306298 1.314145 1.351539 1.339354 1.156560 1.718884 1.306164 1.367984 1.247571 1.516816 1.194828 1.399219 1.335818 1.286495 1.187660 1.312566 1.830718 1.436335 1.484367 1.472489 1.321722 1.376578 1.425128 1.838374 1.347515 1.673377 1.890600 1.367103 1.505383 1.534612 1.853379 1.446867 1.650869 1.976492 1.638089 1.630859 1.676582 1.385005 1.727045 1.865697 1.826235 1.501518 1.867109 2.031826 1.559497 1.939309 1.724073 1.750752 1.914541 2.067308 2.060500 2.366147 2.170250 2.235947 1.471454 2.176603 1.544109 1.610405 2.182488 1.597166 2.064672 2.106555 1.687525 2.400293 2.456034 2.284101 1.595243 2.335496 2.486865 2.323964 2.820392 2.567145 2.416933 2.844909 2.496382 2.239682 2.193431 2.470011 2.214912 2.629724 2.812950 2.866248 2.684128 2.452300 2.244597 2.270878 2.645277 2.791561 2.968131 2.803426 2.881024 2.873373 2.965452 2.868601 2.927250 2.907319 2.937624 2.873081 2.503048 2.843115 2.800555 2.773072 3.008267 2.729948 2.818458 2.909536 2.574497 2.788082 2.735615 2.644453 2.873598 2.760894 2.715125 2.953265 2.855305 2.778049 2.868414 2.790905 2.761944 2.747007 2.732955 2.832808 2.951775 3.000061 3.984396 2.994022 5.147114 57.411403 57.407258 57.409045 57.412900 57.393621 57.406259 57.407780 57.401998 57.412066 57.400764 57.391213 57.396958 57.400608 57.398236 57.394586 57.393567 57.380611 57.383805 57.392268 80.071908 105.844421 8.586001470598D+02 PT7939.400S 2018-03-12T23:58:40.000+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 O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.203771 -0.222378 0.221546 0.157314 0.204922 0.208935 -0.376206 -0.322503 -0.642084 -0.791011 -0.268728 -0.223281 -0.301776 -0.306818 0.012952 0.319313 -0.403041 -0.395829 -0.240368 -0.233877 -0.237062 0.232488 0.215793 0.241692 0.244593 0.241413 0.242595 0.258127 0.239013 0.239553 0.227262 0.228690 0.217398 0.255119 0.264658 0.230921 0.232407 0.232026 0.00000 -9.94495 -9.91653 -9.91492 -9.91430 -9.91322 -9.91173 -9.90947 -9.90926 -9.90909 -9.90808 -9.90805 -9.90621 -9.90525 -9.90383 -9.89839 -9.89154 -0.92178 -0.91482 -0.77876 -0.77334 -0.75416 -0.70751 -0.70395 -0.68354 -0.67984 -0.67206 -0.64460 -0.63273 -0.58519 -0.55835 -0.55163 -0.54086 -0.52331 -0.50742 -0.48334 -0.46380 -0.45865 -0.44481 -0.43753 -0.42377 -0.41889 -0.40550 -0.39852 -0.39280 -0.39112 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34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 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 C 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13252 0.85919 0.97180 0.86983 1.33315 1.04393 0.98983 0.47190 0.22548 0.37444 1.15916 0.83104 0.82252 0.71864 0.97116 0.97904 1.14174 0.06823 0.10830 0.41121 1.17431 0.81385 0.75765 0.33189 0.93971 0.82706 0.83356 -0.06867 -0.03505 0.21311 1.17430 0.81378 0.74813 0.46424 0.89453 0.92335 0.80606 -0.10175 -0.09929 0.21506 1.17441 0.81391 0.76094 0.35407 0.83761 0.90967 0.79563 0.02024 -0.06850 0.21428 1.17424 0.81386 0.74007 0.47064 0.91244 0.88213 0.84437 -0.09724 -0.19869 0.24030 1.17432 0.81409 0.74538 0.54567 0.93306 0.91049 0.79100 0.16566 0.02210 0.26381 1.17437 0.81401 0.75035 0.55256 0.94246 0.90888 0.76401 0.16812 0.02088 0.24807 1.17421 0.81440 0.73314 0.72226 0.79632 0.94505 0.96211 0.09778 0.20342 0.21408 1.17414 0.81432 0.72060 0.71935 0.95170 0.86988 0.92823 0.26926 0.14943 0.20029 1.17441 0.81382 0.75554 0.57778 0.92508 0.96410 0.70776 0.00079 0.14235 0.20803 1.17441 0.81415 0.75289 0.54173 0.91813 0.92134 0.76381 0.02447 0.06671 0.24900 1.17440 0.81412 0.75083 0.54105 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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 O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.272069 -0.211032 0.212591 0.161598 0.187731 0.217878 -0.365581 -0.343707 -0.662783 -0.797201 -0.269651 -0.226628 -0.276398 -0.325665 0.086292 0.289265 -0.348854 -0.358258 -0.252583 -0.236863 -0.232955 0.237693 0.220445 0.255503 0.245309 0.245288 0.241984 0.264861 0.241654 0.242884 0.224929 0.224399 0.200781 0.217442 0.279355 0.225388 0.228313 0.228645 0.00000 -2.20625499e+00 -3.78221720e-01 1.03624783e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6077 -0.9613 0.2634 5.6956 -87.0025 -113.8532 -130.6835 -19.4751 -2.5072 0.3702 23.5106 -3.3401 -20.1704 -19.4751 -2.5072 0.3702 -58.0254 -31.7580 -29.7011 -35.0946 13.4381 -7.5344 -3.1677 9.3879 -8.7304 -10.2232 -8176.5534 -2147.5585 -176.0013 -182.0316 -47.7577 -77.4647 -33.9848 34.4339 -43.0120 -1826.5887 -1820.6108 -437.7036 -23.8902 15.0585 -7.2457 0 -863.0493116 9.339E-9 1.491E-5 17.4795249,-2.4833117,-14.9962132,-14.4792385,-1.8640582,0.2752713 C01 [X(C19H17N1O1)] -2.206255 -0.3782217 0.1036248 @ 0.000004780 0.000054197 0.000004318 -0.000002063 -0.000002973 -0.000028350 -0.000008365 -0.000011008 0.000019982 -0.000007344 -0.000015685 -0.000014950 -0.000014160 -0.000004342 -0.000002918 0.000018838 0.000011743 0.000017761 0.000005778 0.000023085 0.000004781 0.000009640 0.000019168 -0.000007497 0.000010566 0.000006283 0.000011091 0.000002594 0.000006816 0.000005357 -0.000014032 -0.000017848 -0.000000599 0.000017633 -0.000011801 -0.000001140 -0.000014868 -0.000011489 0.000005375 -0.000027567 0.000015324 -0.000002768 0.000002635 -0.000079698 -0.000003504 0.000017734 0.000049836 -0.000008341 0.000023025 -0.000047482 0.000008888 -0.000035558 0.000002348 -0.000001080 -0.000022751 0.000004272 0.000000690 0.000010511 -0.000014869 -0.000000854 0.000004598 0.000018296 0.000000887 0.000000244 -0.000010235 0.000002490 -0.000001986 -0.000000882 0.000007948 -0.000001290 0.000001100 -0.000004473 -0.000003577 -0.000002056 0.000000510 -0.000000268 -0.000001565 -0.000003422 -0.000001511 -0.000004106 -0.000002701 -0.000002490 -0.000002017 -0.000006769 -0.000000747 0.000001525 0.000000190 0.000009127 0.000000833 0.000006917 -0.000002962 0.000002124 -0.000001356 0.000002283 0.000001034 0.000002010 0.000013650 0.000002741 -0.000005150 -0.000003203 0.000014486 -0.000002451 0.000005876 -0.000001388 -0.000000040 0.000004531 0.000001927 0.000000562 -0.000000137 -0.000000266 -0.000000792 0.000000836 0.000002575 -0.000000602 258.20939999999985 AuxInfo=1/0/N:10,9,21,19,20,13,12,17,18,8,7,11,14,5,16,6,4,3,15,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:38O1NC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s4;s2;s5;s6;s7;s8s12;s11;s1s14;s15;s16;s16;s17;s18;s19s20;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000273785 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C19H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.20939999999985 0 1 AuxInfo=1/0/N:10,9,21,19,20,13,12,17,18,8,7,11,14,5,16,6,4,3,15,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:38O1NC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s4;s2;s5;s6;s7;s8s12;s11;s1s14;s15;s16;s16;s17;s18;s19s20;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19260.inp" -scrdir="/scratch/" chk=000273785-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 000273785 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000091 0.000019 0.107983 0.023958 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.768694e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1451.2841752210 244 572 244 73 73 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 38 38 38 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 0 258.20939999999985 AuxInfo=1/0/N:10,9,21,19,20,13,12,17,18,8,7,11,14,5,16,6,4,3,15,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:38O1NC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s4;s2;s5;s6;s7;s8s12;s11;s1s14;s15;s16;s16;s17;s18;s19s20;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.403772 0.000000 6.581403 1.409348 0.000000 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2.446872 1.414003 1.416241 0.000000 8.775426 2.876587 2.194146 3.497431 4.199315 4.521752 1.095169 3.971578 2.888751 5.393244 5.942950 2.184692 3.458907 6.756763 8.210011 9.228753 9.092889 10.580575 10.317563 11.648176 11.533640 0.000000 5.319063 4.495605 3.454225 2.194550 4.308791 3.021220 3.968876 1.092848 5.889212 5.659915 3.285663 3.451518 2.167785 2.920487 4.240192 4.690580 4.192479 6.098074 5.307476 6.911456 6.580143 5.063996 0.000000 7.574633 2.111042 3.425973 4.397995 2.687238 4.054977 4.174425 5.739018 1.099648 2.598453 5.187927 5.556994 6.205521 6.514514 7.613109 9.026169 9.490300 10.105205 10.892191 11.429449 11.791054 3.985541 6.589927 0.000000 8.291321 2.123865 2.859439 4.125448 3.278841 4.320192 3.111921 5.239484 1.105559 3.820205 5.656434 4.480207 5.368755 6.839024 8.106939 9.405638 9.671235 10.589798 11.028514 11.839613 12.043351 2.697001 6.219931 1.788550 0.000000 8.299583 2.123531 2.860010 4.124138 3.276538 4.316557 3.116366 5.241806 1.105563 3.817163 5.650088 4.485430 5.373546 6.822288 8.094991 9.377756 9.594800 10.594827 10.947848 11.832244 11.997005 2.703800 6.223944 1.788774 1.795311 0.000000 5.749710 2.874501 4.137885 4.385161 2.172752 3.360772 5.349877 5.770869 3.075888 1.107075 3.912041 6.511299 6.683241 5.252405 6.037146 7.508213 8.202280 8.423420 9.601849 9.789313 10.323663 5.586710 6.307005 2.435107 3.997364 3.569410 0.000000 4.176453 3.431502 4.432620 4.167887 2.148825 2.788244 5.813510 5.450015 4.145629 1.099947 2.758965 6.764299 6.609135 4.048252 4.607739 6.116835 6.978359 6.921040 8.365884 8.315552 8.961252 6.302789 5.730879 3.692242 4.875044 4.873389 1.777930 0.000000 5.740525 2.870596 4.135805 4.386499 2.172612 3.365396 5.345686 5.769892 3.069360 1.107037 3.922602 6.507326 6.680142 5.276543 6.056080 7.546357 8.294763 8.420809 9.697196 9.802140 10.381307 5.580862 6.305012 2.425607 3.567528 3.988051 1.786755 1.778259 0.000000 2.393983 4.074070 4.474714 3.570085 2.722835 2.173116 5.854445 4.473233 5.270950 2.794263 1.100361 6.412979 5.833431 2.082976 2.572553 4.076789 4.934785 4.975398 6.316576 6.346102 6.923003 6.638612 4.383822 5.188972 5.939317 5.941999 3.529943 2.056790 3.526529 0.000000 9.221812 4.693314 3.408673 3.938802 5.689060 5.368863 2.172385 3.453784 5.223330 7.123577 6.555181 1.095461 2.182562 6.894259 8.352085 9.009870 8.499142 10.418591 9.502921 11.251360 10.841138 2.513149 4.342669 6.312010 5.074150 5.080665 7.469309 7.816839 7.464416 7.508411 0.000000 7.797828 5.273279 3.881819 3.433515 5.716915 4.808645 3.446922 2.170681 6.337137 7.211455 5.543438 2.178661 1.095471 5.393692 6.724393 7.062486 6.327066 8.455505 7.184496 9.114337 8.553544 4.353447 2.486309 7.298849 6.413922 6.420271 7.734082 7.582395 7.730068 6.628215 2.499437 0.000000 3.367006 5.041479 4.496084 3.064238 4.271561 2.863964 5.451985 2.821066 6.503950 5.237568 2.157506 5.285889 4.141578 1.091016 2.219762 2.769228 2.674399 4.171154 4.028872 5.144823 5.091853 6.508990 2.033363 6.916028 7.003951 6.979079 5.937844 4.915913 5.969578 3.077713 6.267836 4.509874 0.000000 4.097595 6.986597 6.311549 4.890829 6.253456 4.852485 7.079136 4.247590 8.446970 7.164027 4.032567 6.620145 5.286668 2.713195 2.837782 2.192477 1.094598 3.446141 2.163094 3.920021 3.432524 8.165793 3.202949 8.888894 8.951113 8.836359 7.799231 6.736402 7.931771 4.764725 7.456676 5.263843 2.013953 0.000000 2.411327 8.684625 8.678829 7.372405 7.431777 6.449317 9.872668 7.470590 9.994000 7.509693 5.021018 9.912857 8.810107 4.118404 2.653176 2.158795 3.425139 1.095057 3.916190 2.190735 3.450117 10.848825 6.680899 9.966322 10.586402 10.624199 8.151636 6.571614 8.106026 4.779677 10.923125 9.113893 4.678517 4.337149 0.000000 5.843909 9.450502 8.697220 7.296011 8.734441 7.332764 9.327779 6.464203 10.910123 9.604104 6.455173 8.664925 7.260034 5.092215 4.759136 3.451400 2.175731 3.917323 1.095818 3.441046 2.179137 10.420031 5.380284 11.371379 11.383128 11.271614 10.231762 9.100967 10.357816 7.074732 9.353624 6.940903 4.478752 2.483353 5.011932 0.000000 4.847015 10.805519 10.578121 9.181460 9.652335 8.511254 11.626618 8.949884 12.187530 9.904954 7.150704 11.412466 10.147388 5.993170 4.682404 3.452076 3.921459 2.174009 3.440677 1.095769 2.181148 12.669310 7.985432 12.273170 12.748847 12.761876 10.543866 9.019442 10.532180 7.122179 12.327224 10.200750 6.184637 5.015778 2.529727 4.347685 0.000000 6.138601 11.116698 10.578926 9.144402 10.178895 8.856973 11.391564 8.541407 12.568721 10.768945 7.701439 10.883923 9.504997 6.352995 5.452031 3.942736 3.443050 3.440668 2.180667 2.183918 1.095987 12.480153 7.470461 12.864809 13.081823 13.030512 11.411725 10.056729 11.474222 8.018879 11.654492 9.296845 6.105077 4.333998 4.360993 2.511294 2.515465 0.000000 C19H17NO 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 0 258.20939999999985 AuxInfo=1/0/N:10,9,21,19,20,13,12,17,18,8,7,11,14,5,16,6,4,3,15,2,1/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:38O1NC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s4;s2;s5;s6;s7;s8s12;s11;s1s14;s15;s16;s16;s17;s18;s19s20;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6272474 0.1376951 0.1132554 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= 12880 NPrTT= 66195 LenC2= 10780 LenP2D= 34293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.95D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 237 237 237 237 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -862.701214517661 -862.702141513689 -0.000926996028 -862.295734086054 0.406407427636 -862.893940788701 -0.598206702647 -862.918249744195 -0.024308955494 -863.023142196865 -0.104892452670 -863.043642527770 -0.020500330906 -863.048718575572 -0.005076047802 -863.049194322623 -0.000475747051 -863.049304194908 -0.000109872285 -863.049341644073 -0.000037449165 -863.049314292794 0.000027351279 -863.049311831336 0.000002461458 -863.049315027177 -0.000003195841 -863.049314975030 0.000000052147 -863.049315099208 -0.000000124178 -863.049315105469 -0.000000006261 -863.049315105828 -0.000000000359 -863.049315105895 -0.000000000067 -863.049315105876 0.000000000020 -863.049315106 20 8.586001382011e+02 -4.908833584726e+03 1.735899956198e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 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= 29890 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085266. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 1.50D+03 3.15D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 4.10D+02 4.94D+00. 114 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 1.54D+00 9.18D-02. 114 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 7.14D-04 3.04D-03. 81 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 1.28D-07 3.64D-05. 13 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 1.11D-11 2.96D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 2.32D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 8.67D-15 Solved reduced A of dimension 552 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 420.474 -0.540 256.139 3.555 3.418 93.170 792.733 -8.663 551.527 12.627 11.945 145.502 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3127.900S 2018-03-13T00:11:45.000+01:00 -18.72280 -14.06492 -9.96442 -9.96065 -9.95558 -9.94494 -9.91652 -9.91492 -9.91430 -9.91322 -9.91173 -9.90947 -9.90926 -9.90909 -9.90808 -9.90805 -9.90621 -9.90525 -9.90383 -9.89839 -9.89154 -0.92178 -0.91482 -0.77876 -0.77334 -0.75417 -0.70751 -0.70395 -0.68354 -0.67984 -0.67206 -0.64460 -0.63273 -0.58519 -0.55835 -0.55163 -0.54086 -0.52331 -0.50742 -0.48334 -0.46380 -0.45865 -0.44481 -0.43753 -0.42377 -0.41889 -0.40550 -0.39852 -0.39280 -0.39112 -0.38877 -0.37658 -0.37378 -0.37009 -0.35847 -0.35656 -0.35195 -0.34651 -0.34357 -0.32535 -0.31781 -0.30928 -0.30538 -0.29797 -0.29665 -0.28756 -0.27342 -0.22950 -0.22545 -0.21935 -0.20881 -0.18297 -0.17867 -0.09357 -0.05417 -0.03804 -0.03120 -0.02049 0.02787 0.05797 0.06131 0.06504 0.07631 0.09167 0.09465 0.10990 0.11448 0.11602 0.12248 0.12451 0.12968 0.13371 0.13443 0.14075 0.14332 0.14710 0.16542 0.17074 0.17462 0.17726 0.18278 0.18954 0.19413 0.21196 0.21235 0.21496 0.22026 0.22486 0.23033 0.24023 0.24072 0.25588 0.25971 0.26085 0.26701 0.26980 0.27751 0.27944 0.28488 0.29522 0.30016 0.30605 0.31632 0.31706 0.32995 0.33275 0.33986 0.34029 0.34180 0.35090 0.35421 0.35849 0.36002 0.36208 0.36755 0.37226 0.37357 0.38652 0.39125 0.39478 0.39764 0.39816 0.40857 0.41303 0.41495 0.41882 0.42546 0.42856 0.42969 0.43575 0.45570 0.45673 0.46945 0.47462 0.48759 0.49305 0.49567 0.50721 0.52146 0.52924 0.54446 0.54732 0.56350 0.57933 0.59048 0.60175 0.60393 0.61695 0.62394 0.63247 0.63686 0.66116 0.66739 0.67490 0.68101 0.71451 0.72375 0.73090 0.79421 0.79902 0.81123 0.83146 0.84502 0.85319 0.87124 0.89797 0.91365 0.92637 0.93619 0.94919 0.95663 0.97020 0.99241 1.00341 1.00956 1.01412 1.03015 1.04689 1.06075 1.08074 1.08640 1.09677 1.09964 1.11374 1.12760 1.14265 1.15767 1.17313 1.18150 1.19093 1.20020 1.23656 1.25282 1.26980 1.30498 1.31622 1.33116 1.43040 1.43955 1.48392 1.49808 1.59077 1.69537 22.27795 22.40356 22.48879 22.50927 22.52803 22.55695 22.56677 22.58026 22.59705 22.61393 22.62928 22.67859 22.67935 22.68979 22.71236 22.74206 22.78311 22.79411 22.81264 31.51813 41.57570 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 O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.272055 -0.211047 0.212693 0.161623 0.187723 0.217845 -0.365647 -0.343712 -0.662813 -0.797189 -0.269654 -0.226623 -0.276405 -0.325641 0.086243 0.289248 -0.348812 -0.358238 -0.252598 -0.236846 -0.232957 0.237696 0.220437 0.255510 0.245310 0.245294 0.241981 0.264854 0.241653 0.242888 0.224926 0.224405 0.200787 0.217434 0.279345 0.225390 0.228305 0.228647 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 N C C C C C C C C C C C C C C C C C C C -0.272055 -0.211047 0.212693 0.161623 0.187723 0.217845 -0.127951 -0.123275 0.083301 -0.048702 -0.026766 -0.001697 -0.052000 -0.124854 0.086243 0.289248 -0.131377 -0.078892 -0.027208 -0.008541 -0.004311 0.00000 2.20257069e+00 4.00052980e-01 1.00086084e-01 4.20473932e+02 -5.39562105e-01 2.56138542e+02 3.55515487e+00 3.41762286e+00 9.31698373e+01 -4.7465 -1.7737 -0.0004 0.0004 0.0007 5.1984 15.3117 25.0224 42.9934 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8631 24.9918 42.9854 66.6956 91.7497 100.6133 129.5432 133.2019 146.6696 160.0536 182.4521 193.0260 228.5226 264.6042 285.8286 314.9291 316.5169 383.9180 395.8043 402.4603 439.6276 442.1331 469.3865 494.3089 553.7699 575.3683 578.7243 614.2614 614.9805 644.6939 657.7731 688.5423 697.7874 704.4277 749.4461 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