Gaussian 09 GINC-KIMIK2028 CBGUSER 000243464 EM64L-G09RevD.01 20-Jan-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 392.2371999999997 0 1 AuxInfo=1/0/N:27,28,25,26,19,20,21,22,17,18,23,24,11,12,15,16,13,14,29,30,7,8,9,10,5,6,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1,26.1/rA:52OOOOO1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;;;s1;s2;s3s13;s4s14;s11s13;s12s14;s11;s12;s15s19;s16s20;s7s11;s8s12;s1;s2;s3;s4;s5s9;s6s10s29;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28259.inp" -scrdir="/scratch/" chk=000243464.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 000243464 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 16 16 16 16 16 16 14 14 14 14 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 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 18 19 19 20 20 21 22 23 24 25 25 25 26 26 26 27 27 27 28 28 28 29 13 25 14 26 15 27 16 28 29 30 9 23 10 24 29 51 30 52 17 19 23 18 20 24 15 17 16 18 21 22 31 32 21 33 22 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 30 1.3761 1.4485 1.3761 1.4485 1.3732 1.4498 1.3732 1.4498 1.2087 1.2087 1.3774 1.3065 1.3774 1.3065 1.3994 1.0354 1.3994 1.0354 1.4196 1.3935 1.4749 1.4196 1.3935 1.4749 1.4379 1.3844 1.4379 1.3844 1.3876 1.3876 1.0858 1.0858 1.4074 1.0938 1.4074 1.0938 1.0868 1.0868 1.1019 1.1019 1.0986 1.0934 1.0934 1.0986 1.0934 1.0934 1.0935 1.0935 1.0983 1.0983 1.0935 1.0935 1.5705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 13 14 15 16 9 10 7 7 29 8 8 30 17 17 19 18 18 20 1 1 15 2 2 16 3 3 13 4 4 14 11 11 13 12 12 14 11 11 21 12 12 22 15 15 19 16 16 20 7 7 11 8 8 12 1 1 1 39 39 40 2 2 2 42 42 43 3 3 3 45 45 46 4 4 4 48 48 49 5 5 9 6 6 10 1 2 3 4 7 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 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 25 26 27 28 23 24 29 51 51 30 52 52 19 23 23 20 24 24 15 17 17 16 18 18 13 21 21 14 22 22 13 31 31 14 32 32 21 33 33 22 34 34 19 35 35 20 36 36 11 37 37 12 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 9 30 30 10 29 29 117.1575 117.1573 117.0697 117.0695 118.5903 118.5899 118.3837 122.2361 119.3802 118.3835 122.2364 119.3801 120.132 117.6992 122.1688 120.1321 117.6992 122.1687 112.9105 126.8757 120.2138 112.9104 126.8757 120.2138 113.1262 127.0227 119.8511 113.1262 127.0228 119.8511 119.4346 119.695 120.8704 119.4346 119.695 120.8704 120.7271 120.1947 119.0782 120.727 120.1946 119.0784 119.6414 121.2989 119.0597 119.6414 121.2989 119.0597 119.1072 125.6945 115.1983 119.107 125.6945 115.1985 101.3726 110.4894 110.4922 110.926 110.9262 112.1446 101.3726 110.4894 110.4922 110.9259 110.9263 112.1447 110.446 110.4408 101.3926 112.0755 111.0019 111.0028 101.3926 110.4409 110.446 111.0028 111.0019 112.0755 127.6259 121.8548 110.5193 127.6255 121.8551 110.5194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 D96 25 25 13 13 13 26 26 14 14 14 27 27 15 15 15 28 28 16 16 16 23 23 9 9 24 24 10 10 7 7 51 51 8 8 52 52 19 19 23 23 17 17 23 23 17 17 19 19 20 20 24 24 18 18 24 24 18 18 20 20 1 1 17 17 1 1 15 15 2 2 18 18 2 2 16 16 3 3 13 13 4 4 14 14 11 11 33 33 12 12 34 34 5 5 9 9 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 29 29 29 29 13 13 25 25 25 14 14 26 26 26 15 15 27 27 27 16 16 28 28 28 9 9 23 23 10 10 24 24 29 29 29 29 30 30 30 30 17 17 17 17 19 19 19 19 23 23 23 23 18 18 18 18 20 20 20 20 24 24 24 24 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 30 30 30 30 15 17 39 40 41 16 18 42 43 44 13 21 45 46 47 14 22 48 49 50 29 51 11 37 30 52 12 38 5 30 5 30 6 29 6 29 13 31 13 31 21 33 21 33 7 37 7 37 14 32 14 32 22 34 22 34 8 38 8 38 3 21 3 21 11 31 11 31 4 22 4 22 12 32 12 32 19 35 19 35 20 36 20 36 15 35 15 35 16 36 16 36 6 10 6 10 179.9521 -0.0543 -179.9721 62.3773 -62.32 179.9522 -0.0541 -179.9721 62.3774 -62.32 179.9671 -0.0373 -62.2375 62.3037 -179.9675 179.9673 -0.0371 -179.9675 62.3036 -62.2376 -179.9821 0.0211 -179.9985 -0.0019 -179.981 0.0233 179.9996 -0.0017 0.0106 -179.9934 -179.9925 0.0035 0.0075 -179.9967 -179.9966 -0.0008 0.0007 -179.9981 -180.0 0.0013 -0.0008 -179.9998 179.9999 0.0008 179.9811 -0.0159 -0.0195 179.9834 0.0007 -179.9981 -179.9999 0.0012 -0.0008 -180.0 179.9998 0.0007 179.9839 -0.015 -0.0167 179.9844 -0.0107 179.9934 179.9952 -0.0007 -179.9931 0.0056 0.0001 179.9988 -0.0107 179.9934 179.9952 -0.0008 -179.9932 0.0057 0.0001 179.9989 -179.9946 0.0031 0.0006 179.9984 -179.9947 0.003 0.0007 179.9984 0.0001 -179.9977 179.9992 0.0014 0.0001 -179.9976 179.9993 0.0015 179.9932 -0.0029 -0.003 -179.9991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 312 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 52 52 52 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= 25200 NPrTT= 129982 LenC2= 14577 LenP2D= 44914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 4.19D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00815 0.01015 0.01033 0.01033 0.01050 0.01050 0.01098 0.01100 0.01412 0.01594 0.01594 0.01661 0.01693 0.01700 0.01716 0.01717 0.01750 0.01759 0.01826 0.01826 0.01943 0.01943 0.01985 0.01985 0.02007 0.02007 0.02041 0.02041 0.02045 0.02046 0.02071 0.02071 0.02091 0.02091 0.02154 0.02155 0.02168 0.02168 0.02727 0.02929 0.03005 0.09834 0.09907 0.09920 0.09922 0.10614 0.10614 0.10627 0.10627 0.13796 0.15324 0.15980 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16014 0.16060 0.16734 0.20380 0.21221 0.22000 0.22000 0.22336 0.22371 0.22907 0.23483 0.23484 0.24585 0.24600 0.24834 0.24946 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25001 0.25084 0.25759 0.26854 0.30374 0.33349 0.33468 0.33830 0.33840 0.33864 0.33867 0.34149 0.34378 0.34383 0.34410 0.34410 0.34410 0.34418 0.34426 0.34426 0.34426 0.34745 0.35161 0.35189 0.35245 0.35298 0.35406 0.38090 0.38267 0.38330 0.38439 0.38468 0.38526 0.40585 0.40619 0.41731 0.41964 0.42278 0.43046 0.43706 0.45574 0.45719 0.46016 0.46420 0.46618 0.47253 0.47812 0.48751 0.49580 0.49815 0.49970 0.50364 0.52922 0.65422 0.66317 0.81428 1.00556 RFO step: Lambda=-3.71774799D-08. 1 2 3 0.00215224 0.00000258 0.00000000 0.00000027 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 D95 D96 2.64214 2.76717 2.64214 2.76717 2.63375 2.77183 2.63375 2.77183 2.39472 2.39472 2.61713 2.49603 2.61713 2.49603 2.60539 1.96123 2.60539 1.96122 2.69533 2.67934 2.76321 2.69533 2.67934 2.76321 2.71170 2.65957 2.71170 2.65957 2.67685 2.67685 2.07013 2.07013 2.65957 2.06702 2.65957 2.06702 2.06708 2.06708 2.09739 2.09739 2.07785 2.09352 2.09352 2.07785 2.09352 2.09352 2.09199 2.09200 2.07753 2.07753 2.09199 2.09199 2.91942 2.04536 2.04536 2.04984 2.04984 2.02562 2.02562 2.12868 2.14867 2.00584 2.12868 2.14867 2.00584 2.07997 2.07604 2.12718 2.07997 2.07604 2.12718 2.01716 2.18219 2.08384 2.01716 2.18219 2.08384 2.01944 2.17972 2.08402 2.01944 2.17972 2.08402 2.11186 2.07652 2.09481 2.11186 2.07652 2.09481 2.09793 2.07405 2.11120 2.09793 2.07405 2.11120 2.10875 2.09363 2.08080 2.10875 2.09363 2.08080 2.11802 2.12743 2.03774 2.11802 2.12743 2.03774 1.83175 1.94380 1.94379 1.91465 1.91466 1.91361 1.83175 1.94379 1.94380 1.91465 1.91465 1.91361 1.94188 1.94191 1.82949 1.91526 1.91685 1.91684 1.82949 1.94188 1.94191 1.91684 1.91684 1.91526 2.23103 2.13533 1.91683 2.23103 2.13533 1.91683 3.14148 -0.00011 -3.14141 1.07124 -1.07087 3.14156 -0.00005 3.14153 1.07099 -1.07111 3.14138 -0.00021 -1.07070 1.07082 -3.14153 -3.14149 0.00009 -3.14155 1.07081 -1.07071 3.14156 0.00005 -3.14151 -0.00001 3.14157 0.00002 3.14154 0.00001 -0.00038 -3.14104 3.14113 0.00047 -0.00025 -3.14124 3.14131 0.00032 0.00001 -3.14158 -3.14153 0.00007 0.00001 -3.14157 3.14155 -0.00004 -3.14157 0.00012 0.00008 -3.14142 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0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00006 -0.00005 -0.00001 0.00006 -0.00005 0.00010 0.00001 0.00001 -0.00004 -0.00004 -0.00002 0.00010 0.00001 0.00001 -0.00004 -0.00004 -0.00002 0.00000 0.00000 0.00011 -0.00003 -0.00004 -0.00004 0.00011 0.00000 0.00000 -0.00004 -0.00004 -0.00003 0.00003 0.00004 -0.00006 0.00003 0.00004 -0.00006 0.00003 0.00003 -0.00003 -0.00003 -0.00002 0.00004 0.00004 -0.00003 -0.00004 -0.00003 0.00002 0.00002 -0.00001 -0.00004 -0.00002 0.00003 0.00003 -0.00003 -0.00005 -0.00002 0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00026 -0.00036 0.00031 -0.00031 0.00013 -0.00019 0.00016 -0.00017 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 0.00003 0.00031 0.00061 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00002 0.00002 0.00000 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00063 0.00013 0.00065 0.00141 2.64215 2.76718 2.64215 2.76718 2.63376 2.77184 2.63376 2.77184 2.39473 2.39473 2.61713 2.49602 2.61713 2.49602 2.60541 1.96123 2.60541 1.96123 2.69533 2.67935 2.76319 2.69533 2.67935 2.76319 2.71172 2.65958 2.71172 2.65958 2.67686 2.67686 2.07014 2.07014 2.65957 2.06701 2.65957 2.06701 2.06709 2.06709 2.09741 2.09741 2.07785 2.09354 2.09353 2.07785 2.09354 2.09354 2.09201 2.09201 2.07753 2.07753 2.09201 2.09201 2.91941 2.04535 2.04535 2.04983 2.04983 2.02557 2.02557 2.12870 2.14866 2.00583 2.12870 2.14866 2.00583 2.07997 2.07602 2.12720 2.07997 2.07602 2.12720 2.01719 2.18217 2.08383 2.01719 2.18217 2.08383 2.01947 2.17970 2.08401 2.01947 2.17970 2.08401 2.11187 2.07651 2.09481 2.11187 2.07651 2.09481 2.09793 2.07406 2.11119 2.09793 2.07406 2.11119 2.10876 2.09364 2.08079 2.10876 2.09364 2.08079 2.11804 2.12741 2.03773 2.11804 2.12741 2.03773 1.83179 1.94380 1.94380 1.91465 1.91465 1.91358 1.83179 1.94380 1.94380 1.91465 1.91465 1.91358 1.94188 1.94191 1.82952 1.91523 1.91684 1.91684 1.82952 1.94188 1.94191 1.91684 1.91684 1.91523 2.23103 2.13536 1.91680 2.23103 2.13536 1.91680 3.14150 -0.00009 -3.14141 1.07123 -1.07085 3.14157 -0.00004 3.14153 1.07098 -1.07110 3.14138 -0.00020 -1.07069 1.07080 -3.14154 -3.14148 0.00010 -3.14156 1.07079 -1.07070 -3.14157 -0.00001 -3.14155 0.00000 -3.14159 -0.00002 3.14153 0.00000 0.00019 3.14134 -3.14137 -0.00022 0.00008 3.14146 -3.14149 -0.00011 0.00001 -3.14158 -3.14154 0.00005 0.00001 -3.14158 3.14156 -0.00002 -3.14153 0.00009 0.00010 -3.14146 -0.00001 3.14159 3.14154 -0.00005 -0.00001 3.14158 -3.14155 0.00003 3.14155 -0.00010 -0.00009 3.14145 0.00003 -3.14157 -3.14156 0.00002 3.14156 -0.00004 -0.00003 3.14156 -0.00005 3.14156 3.14156 -0.00001 -3.14155 0.00003 0.00002 -3.14158 3.14158 0.00000 0.00000 -3.14159 -3.14158 0.00000 0.00000 3.14158 -0.00001 3.14157 3.14157 -0.00003 0.00001 -3.14157 -3.14157 0.00003 3.14144 0.00004 0.00025 -3.14114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.009078 0.002152 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.073484e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 18 19 19 20 20 21 22 23 24 25 25 25 26 26 26 27 27 27 28 28 28 29 13 25 14 26 15 27 16 28 29 30 9 23 10 24 29 51 30 52 17 19 23 18 20 24 15 17 16 18 21 22 31 32 21 33 22 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 30 1.3982 1.4643 1.3982 1.4643 1.3937 1.4668 1.3937 1.4668 1.2672 1.2672 1.3849 1.3208 1.3849 1.3208 1.3787 1.0378 1.3787 1.0378 1.4263 1.4178 1.4622 1.4263 1.4178 1.4622 1.435 1.4074 1.435 1.4074 1.4165 1.4165 1.0955 1.0955 1.4074 1.0938 1.4074 1.0938 1.0939 1.0939 1.1099 1.1099 1.0995 1.1078 1.1078 1.0995 1.1078 1.1078 1.107 1.107 1.0994 1.0994 1.107 1.107 1.5449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 13 14 15 16 9 10 7 7 29 8 8 30 17 17 19 18 18 20 1 1 15 2 2 16 3 3 13 4 4 14 11 11 13 12 12 14 11 11 21 12 12 22 15 15 19 16 16 20 7 7 11 8 8 12 1 1 1 39 39 40 2 2 2 42 42 43 3 3 3 45 45 46 4 4 4 48 48 49 5 5 9 6 6 10 1 2 3 4 7 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 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 25 26 27 28 23 24 29 51 51 30 52 52 19 23 23 20 24 24 15 17 17 16 18 18 13 21 21 14 22 22 13 31 31 14 32 32 21 33 33 22 34 34 19 35 35 20 36 36 11 37 37 12 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 9 30 30 10 29 29 117.1905 117.1905 117.4474 117.4474 116.0594 116.0594 121.9642 123.1098 114.926 121.9642 123.1098 114.926 119.1736 118.9481 121.8782 119.1736 118.9482 121.8782 115.5749 125.03 119.3951 115.5748 125.03 119.3951 115.7056 124.889 119.4054 115.7056 124.889 119.4054 121.0007 118.9757 120.0236 121.0007 118.9757 120.0236 120.2028 118.8343 120.9629 120.2028 118.8343 120.9629 120.8223 119.9564 119.2213 120.8223 119.9564 119.2213 121.3533 121.8927 116.7539 121.3533 121.8927 116.7539 104.9518 111.3713 111.3711 109.7014 109.7017 109.6416 104.9518 111.3711 111.3713 109.7016 109.7015 109.6416 111.2615 111.263 104.8223 109.7364 109.8272 109.8267 104.8223 111.2614 111.263 109.8271 109.8269 109.7364 127.8286 122.3452 109.8262 127.8286 122.3452 109.8262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D92 D93 D94 D95 25 25 13 13 13 26 26 14 14 14 27 27 15 15 15 28 28 16 16 16 23 23 9 9 24 24 10 10 7 7 51 51 8 8 52 52 19 19 23 23 17 17 23 23 17 17 19 19 20 20 24 24 18 18 24 24 18 18 20 20 1 1 17 17 1 1 15 15 2 2 18 18 2 2 16 16 3 3 13 13 4 4 14 14 11 11 33 33 12 12 34 34 5 5 9 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 29 29 29 13 13 25 25 25 14 14 26 26 26 15 15 27 27 27 16 16 28 28 28 9 9 23 23 10 10 24 24 29 29 29 29 30 30 30 30 17 17 17 17 19 19 19 19 23 23 23 23 18 18 18 18 20 20 20 20 24 24 24 24 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 30 30 30 15 17 39 40 41 16 18 42 43 44 13 21 45 46 47 14 22 48 49 50 29 51 11 37 30 52 12 38 5 30 5 30 6 29 6 29 13 31 13 31 21 33 21 33 7 37 7 37 14 32 14 32 22 34 22 34 8 38 8 38 3 21 3 21 11 31 11 31 4 22 4 22 12 32 12 32 19 35 19 35 20 36 20 36 15 35 15 35 16 36 16 36 6 10 6 179.9937 -0.0061 -179.9895 61.3775 -61.3562 179.998 -0.003 179.9965 61.3635 -61.3703 179.9876 -0.0121 -61.3467 61.3535 -179.9965 -179.9939 0.005 -179.9976 61.3529 -61.3474 -180.0021 0.0031 -179.9955 -0.0008 -180.0011 0.0009 179.9968 0.0005 -0.0219 180.0315 -180.0267 0.0267 -0.0145 180.0203 -180.0164 0.0184 0.0007 -179.9993 -179.9963 0.0037 0.0004 -179.9989 179.9973 -0.002 -179.9984 0.0067 0.0047 -179.9902 -0.0005 179.9998 179.9976 -0.0021 -0.0006 179.9994 -179.9986 0.0014 179.9978 -0.0057 -0.0041 179.9923 0.0018 -179.9985 -179.9984 0.0013 179.9983 -0.0018 -0.0015 179.9984 -0.0029 179.998 179.9981 -0.001 -179.9977 0.0021 0.0012 -179.999 179.9995 -0.0002 -0.0002 -179.9999 -179.999 0.0001 -0.0001 179.999 -0.0006 179.9991 179.9987 -0.0016 0.0008 -179.9982 -179.9992 0.0018 180.0273 -0.0053 -0.0227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.2371999999997 AuxInfo=1/0/N:27,28,25,26,19,20,21,22,17,18,23,24,11,12,15,16,13,14,29,30,7,8,9,10,5,6,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1,26.1/rA:52OOOOO1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;;;s1;s2;s3s13;s4s14;s11s13;s12s14;s11;s12;s15s19;s16s20;s7s11;s8s12;s1;s2;s3;s4;s5s9;s6s10s29;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5875608 0.0276066 0.0263860 -18.75557 -14.06556 -14.06555 -14.03757 -14.03756 -10.01166 -10.01163 -9.96339 -9.96339 -9.96213 -9.96213 -9.94861 -9.94861 -9.94839 -9.94839 -9.94359 -9.94359 -9.91367 -9.91367 -9.90672 -9.90672 -9.90479 -9.90479 -9.89779 -9.89778 -1.00600 -0.99356 -0.99356 -0.98562 -0.97310 -0.97310 -0.93886 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-0.00776 0.00605 -0.00529 0.00667 0.00664 0.00613 0.00355 -0.00074 -0.00013 -0.00812 -0.00242 -0.00648 0.00394 -0.00682 0.00823 0.03978 0.01316 0.04019 0.04480 -0.05854 -0.00099 0.01034 -0.00195 0.01377 -0.01252 -0.01640 0.01269 0.00439 0.00537 0.00476 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.01972 0.00000 -0.01173 -0.02329 -0.06814 0.00858 0.00052 0.00008 -0.00249 -0.01114 -0.00827 0.00001 0.00000 0.02334 0.01607 0.00002 0.00870 0.00367 0.00005 0.01955 0.01571 0.00007 0.00005 0.00008 -0.00004 0.10389 0.01079 0.06462 -0.00087 0.15235 -0.00050 0.12905 -0.00001 0.00002 0.00929 -0.00001 -0.00001 -0.00007 -0.00009 0.00005 0.00000 0.00000 -0.00011 0.00017 -0.00047 -0.03671 -0.00008 1.11948 -0.01749 -0.03710 -1.00650 0.02966 -0.17716 -0.22897 -0.17961 -0.35726 0.12362 -0.12873 -0.28904 -0.07422 -0.00016 0.00095 -0.14282 -0.10031 0.12454 0.65501 -0.08127 0.01375 0.11780 0.19545 0.00113 -0.00012 0.00048 -0.00021 -0.03922 -0.02094 0.35803 0.16262 0.13705 -0.07796 -0.55866 0.00014 -0.00157 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-0.51378 0.20158 -0.60835 -0.12491 0.00068 0.00098 0.05083 0.00359 -0.00350 0.76560 -0.39159 0.27741 -0.16774 0.06228 -0.60736 -0.04980 0.14759 0.01161 -0.01853 -0.09357 -0.03728 -0.01879 -0.57839 0.46171 -0.09104 -0.12636 -0.42534 0.47134 0.21896 -0.45276 -0.29645 0.21586 -0.09118 -0.08984 0.50531 -0.61534 -0.13806 0.15032 0.15583 -0.18566 0.05775 -0.10034 -0.00840 -0.00445 0.03814 0.00372 -0.00298 -0.00975 -0.01139 -0.01719 0.01544 0.01949 0.02037 -0.01994 0.04994 -0.04729 -0.02088 -0.02512 0.00306 -0.00877 0.00193 -0.00152 0.01648 0.00238 0.01527 -0.03420 -0.00823 0.01629 0.00742 -0.00979 0.00412 -0.00562 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -0.0001 -0.0001 0.0000 0.0002 -127.8314 -179.0007 -139.7902 0.0639 -5.5291 -0.1287 21.0427 -30.1266 9.0839 0.0639 -5.5291 -0.1287 -0.7018 182.6202 -0.0585 -0.3683 43.4281 -0.0383 -0.2549 47.5258 0.0626 1.9509 -42588.3832 -329.1199 -2230.4556 -25.5359 2767.9949 -24.2027 4.5358 461.7393 3.1780 -7968.0623 -5503.0549 -471.3831 -5.8107 321.9601 -3.9147 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.2371999999997 AuxInfo=1/0/N:27,28,25,26,19,20,21,22,17,18,23,24,11,12,15,16,13,14,29,30,7,8,9,10,5,6,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1,26.1/rA:52OOOOO1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;;;s1;s2;s3s13;s4s14;s11s13;s12s14;s11;s12;s15s19;s16s20;s7s11;s8s12;s1;s2;s3;s4;s5s9;s6s10s29;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5606116 0.0273901 0.0261321 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= 280 284 284 284 284 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 25200 NPrTT= 129982 LenC2= 14531 LenP2D= 44724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 4.48D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 284 287 288 288 288 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1443.24827251378 -1443.38565576394 -0.137383250154 -1443.59016073519 -0.204504971250 -1442.59883598894 0.991324746245 -1443.65145931905 -1.052623330108 -1443.73616438975 -0.084705070700 -1443.74246271734 -0.006298327590 -1443.74298046991 -0.000517752569 -1443.74302155783 -0.000041087925 -1443.74303529604 -0.000013738209 -1443.74314825091 -0.000112954866 -1443.74315217639 -0.000003925485 -1443.74315113782 0.000001038568 -1443.74315240173 -0.000001263905 -1443.74315244924 -0.000000047512 -1443.74315245015 -0.000000000907 -1443.74315245020 -0.000000000050 -1443.74315245009 0.000000000112 -1443.74315245 18 1.438474900565e+03 -8.322279383468e+03 2.966299286003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377790 IEndB= 377790 NGot= 939524096 MDV= 939281627 LenX= 939281627 LenY= 939162850 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. -2.86580645e-05 -5.69714544e-05 8.17250984e-06 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 8 8 8 8 8 8 7 7 7 7 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 1 1 1 1 1 1 -0.006127558 -0.000017532 0.001078808 0.006127504 -0.000000529 -0.001078695 -0.005368796 0.000000037 0.001586522 0.005369356 0.000018949 -0.001585836 -0.009223518 0.000235725 -0.077195972 0.009223050 -0.000235349 0.077197230 0.005173462 0.000025834 -0.004516587 -0.005173263 -0.000012617 0.004516609 0.004809503 0.000010581 -0.002879257 -0.004815229 -0.000016890 0.002881297 0.015807285 -0.000030875 0.015833564 -0.015806393 0.000035855 -0.015833264 -0.008328359 0.000044095 -0.014018499 0.008329667 -0.000031348 0.014019634 -0.002428812 -0.000068899 0.019136241 0.002428286 0.000060710 -0.019137330 0.005487358 0.000001714 0.000905063 -0.005487423 -0.000004941 -0.000906550 0.000567313 0.000056134 -0.018335996 -0.000567207 -0.000058953 0.018336074 0.010022920 0.000036195 -0.008317684 -0.010022274 -0.000033769 0.008318823 -0.017046004 -0.000008608 -0.004929223 0.017046711 -0.000006094 0.004928088 -0.014561148 0.000013093 -0.003512251 0.014561680 0.000016364 0.003512260 -0.011653867 -0.000048259 0.008169425 0.011655033 0.000026685 -0.008169500 0.016076770 -0.000233447 0.078139192 -0.016074729 0.000232452 -0.078141325 0.001722153 -0.000016730 0.006174954 -0.001722205 0.000018306 -0.006174714 0.002071999 -0.000005892 0.002432254 -0.002072281 0.000006068 -0.002431613 -0.001601574 0.000013531 -0.004661110 0.001601491 -0.000014427 0.004660835 0.005735656 -0.000007415 0.003942479 -0.005735770 0.000007193 -0.003942626 0.001827938 -0.000028129 0.008313132 0.004997534 0.005520530 0.005951958 0.005008167 -0.005558905 0.005902938 -0.001827732 0.000021237 -0.008313432 -0.005007725 0.005550557 -0.005917558 -0.004998357 -0.005529366 -0.005937681 0.001841987 0.005225362 -0.007115912 0.001844263 -0.005170224 -0.007159747 -0.001950631 0.000024326 -0.008134771 0.001949927 -0.000023382 0.008134870 -0.001835433 -0.005219160 0.007125953 -0.001850923 0.005176200 0.007149581 0.004322718 0.000015898 -0.003307978 -0.004322519 -0.000011891 0.003307328 0.078141325 0.014149173 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1443.76609064146 -1443.76611852416 -0.000027882696 -1443.76614934393 -0.000030819773 -1443.76613318239 0.000016161546 -1443.76615404459 -0.000020862209 -1443.76615375830 0.000000286292 -1443.76615409695 -0.000000338646 -1443.76615410198 -0.000000005035 -1443.76615410231 -0.000000000324 -1443.76615410234 -0.000000000036 -1443.76615410228 0.000000000060 -1443.76615410 11 1.437190944327e+03 -8.278475510892e+03 2.944957426623e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377790 IEndB= 377790 NGot= 939524096 MDV= 939281627 LenX= 939281627 LenY= 939162850 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800499 -18.800499 -18.796323 -18.796323 -18.752836 -18.752835 -14.070237 -14.070233 -14.044019 -14.044018 -10.012916 -10.012862 -9.973745 -9.973745 -9.971603 -9.971603 -9.955428 -9.955428 -9.954330 -9.954330 -9.950328 -9.950328 -9.922848 -9.922848 -9.916065 -9.916065 -9.913739 -9.913739 -9.906970 -9.906970 -0.984821 -0.984691 -0.984675 -0.967102 -0.967102 -0.959622 -0.931662 -0.923246 -0.800926 -0.799673 -0.776081 -0.775058 -0.708070 -0.705360 -0.690296 -0.690101 -0.656671 -0.652004 -0.645588 -0.641371 -0.614465 -0.593662 -0.567182 -0.557769 -0.553652 -0.547565 -0.538759 -0.535045 -0.504580 -0.496833 -0.483004 -0.480549 -0.467484 -0.456942 -0.453254 -0.434274 -0.430040 -0.422882 -0.422800 -0.419253 -0.416327 -0.412785 -0.412775 -0.411704 -0.410574 -0.409916 -0.390064 -0.389709 -0.386773 -0.385877 -0.371579 -0.371072 -0.357753 -0.357740 -0.353219 -0.351366 -0.350265 -0.336543 -0.328950 -0.328833 -0.315780 -0.292734 -0.292704 -0.288422 -0.287271 -0.283730 -0.283717 -0.278281 -0.278191 -0.263713 -0.240168 -0.237577 -0.233757 -0.232970 -0.212757 -0.211128 -0.200598 -0.179805 -0.178992 -0.103355 -0.080007 -0.053099 -0.035230 -0.035171 0.005367 0.008910 0.022506 0.022684 0.040611 0.055739 0.055832 0.058361 0.071301 0.079375 0.085705 0.086174 0.087685 0.089922 0.091152 0.104979 0.107107 0.108352 0.108357 0.115186 0.130049 0.140339 0.141408 0.151315 0.154503 0.154688 0.164549 0.164550 0.165252 0.165255 0.166055 0.167541 0.172420 0.175312 0.187091 0.188693 0.195344 0.196411 0.213447 0.216921 0.223718 0.223732 0.232731 0.233068 0.233069 0.234571 0.248822 0.249559 0.257187 0.258200 0.262390 0.264939 0.265538 0.269979 0.272928 0.276971 0.280002 0.287948 0.296077 0.296599 0.296663 0.299137 0.299965 0.303009 0.303981 0.307966 0.317540 0.318564 0.336239 0.337003 0.337051 0.345286 0.352608 0.355995 0.360462 0.363915 0.373763 0.384419 0.384777 0.385257 0.391106 0.391113 0.391581 0.396360 0.398823 0.400159 0.400318 0.403223 0.416456 0.419109 0.421084 0.430233 0.432819 0.435208 0.440958 0.447702 0.457819 0.459451 0.470733 0.474841 0.496759 0.505431 0.505465 0.505556 0.510548 0.518224 0.529780 0.544856 0.554556 0.570691 0.573588 0.578130 0.585192 0.594106 0.599884 0.601844 0.616584 0.617701 0.632221 0.634189 0.639518 0.642871 0.654680 0.685244 0.688587 0.691633 0.718900 0.728451 0.734197 0.734425 0.735114 0.744332 0.759275 0.774803 0.784640 0.794672 0.819101 0.826936 0.832986 0.837154 0.842890 0.847079 0.850481 0.853980 0.854228 0.868103 0.877792 0.886370 0.898599 0.922816 0.927340 0.933408 0.947381 0.957641 0.975788 0.983502 1.009210 1.012177 1.031372 1.031657 1.038474 1.040904 1.040936 1.043670 1.044027 1.044043 1.051592 1.070667 1.070762 1.075755 1.086109 1.090925 1.109475 1.117044 1.127748 1.133362 1.143103 1.143634 1.182803 1.184471 1.197956 1.223209 1.249521 1.251028 1.307444 1.312534 1.361680 1.374017 1.402126 1.402855 1.471140 1.471217 1.526597 1.580864 1.623818 1.709446 1.772138 1.772332 1.795886 1.797168 22.264024 22.265013 22.318561 22.506378 22.506452 22.509757 22.509800 22.524135 22.524336 22.529911 22.572911 22.572918 22.619522 22.619600 22.669191 22.669303 22.722847 22.723312 22.784041 22.784180 31.427847 31.428006 31.523959 31.556163 41.523532 41.547042 41.547058 41.548490 41.559686 41.559760 29.116227 29.116228 29.116321 29.116323 29.117724 29.117616 22.044133 22.044656 22.046617 22.046755 15.959071 15.954336 15.956060 15.956064 15.955536 15.955549 15.958148 15.958148 15.958214 15.958215 15.953549 15.953569 15.954268 15.954295 15.953565 15.953572 15.954352 15.954352 15.954204 15.954208 2.257642 2.485002 2.459251 2.604075 2.604089 2.314779 2.420354 2.357004 1.802965 1.900027 1.811567 1.764017 1.729805 1.727530 1.671036 1.672478 1.678366 1.663662 1.657552 1.647415 1.824988 1.770977 1.673144 1.475429 1.562176 1.544155 1.636487 1.762181 1.510347 1.492248 1.600617 1.548764 1.525115 1.646154 1.772577 1.569595 1.530944 1.177584 1.175159 1.317619 1.403190 1.153692 1.153930 1.354433 1.193850 1.356400 1.492093 1.466194 2.416550 1.402827 1.397248 1.386010 2.300320 1.128894 1.104725 1.468944 1.522869 1.418250 1.512395 1.519077 1.589029 2.087377 2.088052 1.570455 1.719869 1.695736 1.705287 2.281541 2.281333 2.117081 1.876703 1.664506 1.692860 2.054244 1.644942 1.745266 2.485729 1.928331 1.878497 1.920517 1.765385 2.060477 1.550832 1.554904 1.805556 1.813937 1.969077 1.965053 2.403744 1.960869 1.958289 1.401773 1.581978 2.115344 1.144035 1.198169 1.478236 1.245265 1.464130 1.478517 1.689450 1.829148 1.830690 1.425606 1.738672 1.243573 1.445190 2.452294 1.700177 1.650434 1.176384 1.176410 1.224998 1.225129 1.780038 1.800541 1.607666 1.603690 1.841155 2.243567 1.624202 1.673616 1.405436 1.668611 1.109369 1.109017 1.932768 1.087623 1.087845 1.851756 2.306049 1.513807 1.367117 1.844786 1.877928 1.400341 1.812322 1.637018 1.620172 1.994267 1.303720 1.968412 1.740579 1.494787 1.351967 2.052504 2.025173 1.368031 1.493940 1.378558 1.515998 1.486756 1.600201 2.235393 1.507699 1.389566 1.323264 2.726782 2.619547 1.939540 2.272521 2.081607 2.081118 1.541739 1.545583 1.509007 1.507733 1.507479 2.075297 1.501953 2.007501 2.169304 2.334927 2.384091 2.098572 2.315172 1.717256 2.290661 1.592392 1.533066 2.370459 2.918482 2.670891 2.440309 2.077641 1.499961 1.906256 1.478019 1.926107 2.002036 2.389100 3.089987 2.205273 2.043789 2.628979 2.738011 2.415473 2.461265 2.299943 2.419375 2.040122 2.038403 2.263859 2.239626 2.795962 2.855739 2.242319 2.407777 2.505373 2.189316 2.620868 2.571774 2.712304 2.691988 2.710961 2.260695 2.392732 2.590903 2.637839 2.668335 2.528659 2.622638 2.917122 2.930646 2.909723 2.965567 2.858147 2.830938 2.828348 2.558048 2.678313 2.833596 2.785132 2.708338 2.597062 2.650007 2.798137 2.815028 2.923265 2.812585 2.851241 2.844036 2.827966 2.702776 2.750912 2.499111 2.499017 2.550926 2.495915 2.495900 2.658105 2.618070 2.698365 2.659849 2.774650 2.671962 2.796869 2.897573 2.846344 2.895263 2.900232 2.826167 2.867215 2.844242 2.891218 2.850427 2.740239 2.738135 3.152616 2.959512 3.284238 3.357254 3.318744 3.268470 3.144451 3.139044 3.875087 4.031963 5.113796 5.180060 5.336480 5.336319 5.429694 5.420008 57.411307 57.411471 57.421174 57.390835 57.390815 57.395172 57.395109 57.406546 57.407644 57.383399 57.406277 57.406312 57.405167 57.405091 57.390502 57.390442 57.399402 57.399421 57.382583 57.382609 80.093149 80.093223 80.047396 80.046412 105.846057 105.842654 105.842645 105.844043 105.840467 105.840456 1.437190944327D+03 PT4826.500S 2018-01-20T20:17:20.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13230 0.85935 0.94698 0.89279 1.14487 1.30883 0.99134 0.34295 0.47162 0.14268 1.13230 0.85935 0.94698 0.89279 1.14487 1.30883 0.99133 0.34295 0.47163 0.14267 1.13231 0.85934 0.94819 0.88988 1.06193 1.30063 1.08119 0.25399 0.46797 0.22465 1.13231 0.85934 0.94819 0.88988 1.06193 1.30063 1.08119 0.25399 0.46797 0.22465 1.13244 0.85924 0.97424 0.82587 1.31605 1.02289 1.07402 0.42913 0.36180 0.19215 1.13244 0.85924 0.97424 0.82587 1.31604 1.02289 1.07403 0.42913 0.36180 0.19215 1.15984 0.83013 0.89840 0.76569 0.83906 0.87637 1.16879 -0.07698 0.26877 0.21736 1.15984 0.83013 0.89840 0.76569 0.83907 0.87637 1.16879 -0.07698 0.26877 0.21736 1.15919 0.83106 0.83374 0.73398 0.91728 1.16946 1.00316 0.09337 0.46350 0.18064 1.15919 0.83106 0.83374 0.73398 0.91728 1.16946 1.00316 0.09337 0.46350 0.18064 1.17431 0.81395 0.75498 0.40865 0.89599 0.80311 0.92655 -0.14217 0.20869 -0.33323 1.17431 0.81395 0.75498 0.40865 0.89599 0.80311 0.92655 -0.14217 0.20869 -0.33323 1.17435 0.81390 0.77204 0.29420 0.86257 0.83793 0.86927 0.01885 0.20277 -0.06377 1.17435 0.81390 0.77204 0.29420 0.86257 0.83793 0.86927 0.01885 0.20277 -0.06377 1.17437 0.81393 0.77513 0.29371 0.79154 0.83082 0.94249 0.00087 0.20294 -0.01881 1.17437 0.81393 0.77513 0.29371 0.79155 0.83082 0.94249 0.00087 0.20294 -0.01881 1.17425 0.81401 0.74181 0.54930 0.91246 0.81374 0.93846 0.11916 0.29969 0.16613 1.17425 0.81401 0.74181 0.54929 0.91246 0.81374 0.93846 0.11916 0.29969 0.16613 1.17433 0.81399 0.74748 0.58554 0.93475 0.76293 0.93323 0.12372 0.21785 0.11565 1.17433 0.81399 0.74748 0.58553 0.93475 0.76293 0.93323 0.12372 0.21785 0.11565 1.17428 0.81408 0.74568 0.51517 0.91813 0.80312 0.93767 -0.01920 0.28778 0.14973 1.17428 0.81408 0.74568 0.51517 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-0.000000168 -0.000000819 -0.000001179 -0.000000312 0.000000135 0.000001184 0.000000140 -0.000000153 0.000000236 0.000000023 -0.000002928 -0.000000241 0.000000408 0.000002930 0.000000245 0.000002050 0.000004672 -0.000000257 -0.000000411 -0.000004667 0.000001717 0.000000223 0.000001826 0.000003649 0.000003211 0.000003380 0.000003749 -0.000002885 0.000003119 -0.000001708 -0.000000125 -0.000001829 -0.000003705 0.000002873 -0.000003427 -0.000003742 -0.000003280 -0.000003074 0.000001921 0.000002609 -0.000005584 0.000001957 -0.000002960 -0.000005750 0.000000942 -0.000000252 -0.000002878 -0.000000947 0.000000005 0.000002873 -0.000001958 -0.000002627 0.000005848 -0.000001894 0.000002945 0.000005516 0.000001219 0.000002010 0.000003173 -0.000001223 0.000000144 -0.000003169 392.2371999999997 AuxInfo=1/0/N:27,28,25,26,19,20,21,22,17,18,23,24,11,12,15,16,13,14,29,30,7,8,9,10,5,6,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1,26.1/rA:52OOOOO1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;;;s1;s2;s3s13;s4s14;s11s13;s12s14;s11;s12;s15s19;s16s20;s7s11;s8s12;s1;s2;s3;s4;s5s9;s6s10s29;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000243464 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H22N4O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 392.2371999999997 0 1 AuxInfo=1/0/N:27,28,25,26,19,20,21,22,17,18,23,24,11,12,15,16,13,14,29,30,7,8,9,10,5,6,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1,26.1/rA:52OOOOO1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;;;s1;s2;s3s13;s4s14;s11s13;s12s14;s11;s12;s15s19;s16s20;s7s11;s8s12;s1;s2;s3;s4;s5s9;s6s10s29;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6843.inp" -scrdir="/scratch/" chk=000243464-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 000243464 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 16 16 16 16 16 16 14 14 14 14 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 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000121 0.000033 0.009635 0.004581 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.172337e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2452.5609423021 344 808 344 109 109 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 52 52 52 1.00e+00 60 F C20H22N4O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.2371999999997 AuxInfo=1/0/N:27,28,25,26,19,20,21,22,17,18,23,24,11,12,15,16,13,14,29,30,7,8,9,10,5,6,3,4,1,2/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1,26.1/rA:52OOOOO1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;;;s1;s2;s3s13;s4s14;s11s13;s12s14;s11;s12;s15s19;s16s20;s7s11;s8s12;s1;s2;s3;s4;s5s9;s6s10s29;s17;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5606115 0.0273901 0.0261321 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= 25200 NPrTT= 129982 LenC2= 14531 LenP2D= 44724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 4.48D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 287 287 287 288 288 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1443.28568098232 -1443.40388912325 -0.118208140931 -1443.60258545729 -0.198696334034 -1442.54634620962 1.056239247668 -1443.66825225951 -1.121906049888 -1443.75595406098 -0.087701801472 -1443.76522311815 -0.009269057171 -1443.76603310404 -0.000809985887 -1443.76609859497 -0.000065490934 -1443.76612259806 -0.000024003089 -1443.76614729615 -0.000024698089 -1443.76614908073 -0.000001784577 -1443.76614767422 0.000001406504 -1443.76615056459 -0.000002890370 -1443.76615069290 -0.000000128304 -1443.76615069749 -0.000000004589 -1443.76615069791 -0.000000000422 -1443.76615069793 -0.000000000026 -1443.76615069795 -0.000000000017 -1443.76615070 19 1.437191068708e+03 -8.278475678846e+03 2.944957517138e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378358 IEndB= 378358 NGot= 939524096 MDV= 939281059 LenX= 939281059 LenY= 939162282 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523228 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 470000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.56D-14 1.00D-09 XBig12= 2.86D+03 4.07D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.56D-14 1.00D-09 XBig12= 1.21D+03 8.51D+00. 156 vectors produced by pass 2 Test12= 2.56D-14 1.00D-09 XBig12= 2.68D+00 1.44D-01. 156 vectors produced by pass 3 Test12= 2.56D-14 1.00D-09 XBig12= 2.95D-03 4.62D-03. 115 vectors produced by pass 4 Test12= 2.56D-14 1.00D-09 XBig12= 6.31D-07 7.33D-05. 28 vectors produced by pass 5 Test12= 2.56D-14 1.00D-09 XBig12= 6.56D-11 7.49D-07. 2 vectors produced by pass 6 Test12= 2.56D-14 1.00D-09 XBig12= 9.43D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.35D-14 Solved reduced A of dimension 769 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 400.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 785.937 -0.871 292.152 -0.006 -0.002 124.341 1304.262 -58.447 599.765 -0.024 -0.007 188.866 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5651.900S 2018-01-20T20:41:17.000+01:00 -18.80050 -18.80050 -18.79632 -18.79632 -18.75283 -18.75283 -14.07024 -14.07023 -14.04402 -14.04402 -10.01292 -10.01286 -9.97374 -9.97374 -9.97160 -9.97160 -9.95543 -9.95543 -9.95433 -9.95433 -9.95033 -9.95033 -9.92285 -9.92285 -9.91606 -9.91606 -9.91374 -9.91374 -9.90697 -9.90697 -0.98482 -0.98469 -0.98468 -0.96710 -0.96710 -0.95962 -0.93166 -0.92325 -0.80092 -0.79967 -0.77608 -0.77505 -0.70807 -0.70536 -0.69030 -0.69010 -0.65667 -0.65200 -0.64559 -0.64137 -0.61447 -0.59366 -0.56718 -0.55777 -0.55365 -0.54756 -0.53876 -0.53504 -0.50458 -0.49683 -0.48300 -0.48055 -0.46748 -0.45694 -0.45325 -0.43427 -0.43004 -0.42288 -0.42280 -0.41925 -0.41633 -0.41279 -0.41278 -0.41170 -0.41057 -0.40992 -0.39006 -0.38971 -0.38677 -0.38588 -0.37158 -0.37107 -0.35775 -0.35774 -0.35322 -0.35137 -0.35026 -0.33654 -0.32895 -0.32883 -0.31578 -0.29273 -0.29270 -0.28842 -0.28727 -0.28373 -0.28372 -0.27828 -0.27819 -0.26371 -0.24017 -0.23758 -0.23376 -0.23297 -0.21276 -0.21113 -0.20060 -0.17981 -0.17899 -0.10336 -0.08001 -0.05310 -0.03523 -0.03517 0.00537 0.00891 0.02251 0.02269 0.04061 0.05574 0.05583 0.05836 0.07130 0.07938 0.08571 0.08618 0.08769 0.08992 0.09115 0.10498 0.10711 0.10835 0.10836 0.11519 0.13005 0.14034 0.14140 0.15131 0.15451 0.15469 0.16455 0.16455 0.16525 0.16525 0.16605 0.16754 0.17242 0.17531 0.18709 0.18869 0.19534 0.19641 0.21345 0.21692 0.22372 0.22374 0.23273 0.23307 0.23307 0.23457 0.24882 0.24955 0.25718 0.25821 0.26239 0.26494 0.26554 0.26999 0.27293 0.27696 0.28000 0.28795 0.29608 0.29661 0.29667 0.29914 0.29997 0.30302 0.30399 0.30797 0.31755 0.31857 0.33624 0.33700 0.33705 0.34530 0.35261 0.35600 0.36046 0.36391 0.37376 0.38444 0.38479 0.38525 0.39112 0.39112 0.39157 0.39637 0.39883 0.40016 0.40032 0.40322 0.41645 0.41911 0.42111 0.43023 0.43283 0.43521 0.44097 0.44772 0.45781 0.45945 0.47073 0.47484 0.49676 0.50543 0.50547 0.50556 0.51055 0.51823 0.52978 0.54486 0.55455 0.57069 0.57358 0.57813 0.58519 0.59410 0.59988 0.60184 0.61659 0.61771 0.63222 0.63419 0.63952 0.64287 0.65469 0.68525 0.68858 0.69164 0.71890 0.72845 0.73420 0.73443 0.73512 0.74433 0.75927 0.77481 0.78464 0.79467 0.81911 0.82693 0.83299 0.83716 0.84289 0.84708 0.85048 0.85398 0.85423 0.86810 0.87779 0.88637 0.89860 0.92282 0.92734 0.93340 0.94738 0.95765 0.97580 0.98349 1.00921 1.01218 1.03138 1.03167 1.03848 1.04090 1.04093 1.04368 1.04403 1.04404 1.05158 1.07067 1.07077 1.07574 1.08611 1.09092 1.10948 1.11705 1.12774 1.13336 1.14310 1.14363 1.18281 1.18448 1.19796 1.22322 1.24952 1.25103 1.30745 1.31254 1.36168 1.37402 1.40212 1.40285 1.47114 1.47121 1.52659 1.58086 1.62381 1.70944 1.77213 1.77233 1.79588 1.79716 22.26403 22.26502 22.31856 22.50638 22.50645 22.50976 22.50980 22.52414 22.52434 22.52991 22.57291 22.57292 22.61952 22.61960 22.66919 22.66931 22.72285 22.72331 22.78404 22.78418 31.42785 31.42801 31.52396 31.55616 41.52354 41.54704 41.54706 41.54849 41.55969 41.55976 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O O O N N N N 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 H H H H H H -0.242071 -0.242071 -0.229495 -0.229494 -0.242363 -0.242364 0.035297 0.035297 -0.361827 -0.361827 0.489514 0.489513 0.227929 0.227929 0.205138 0.205138 -0.516924 -0.516924 -0.410803 -0.410804 -0.317231 -0.317230 -0.382120 -0.382120 -0.537452 -0.537452 -0.538073 -0.538074 0.121353 0.121353 0.240513 0.240513 0.279486 0.279486 0.246520 0.246519 0.209518 0.209518 0.249551 0.220609 0.220608 0.249551 0.220606 0.220611 0.224247 0.224239 0.249324 0.249325 0.224246 0.224240 0.334513 0.334513 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O O N N N N C C C C C C C C C C C C C C C C C C C C -0.242071 -0.242071 -0.229495 -0.229494 -0.242363 -0.242364 0.035297 0.035297 -0.027314 -0.027314 0.489514 0.489513 0.227929 0.227929 0.205138 0.205138 -0.276411 -0.276411 -0.131318 -0.131318 -0.070711 -0.070711 -0.172601 -0.172602 0.153316 0.153316 0.159737 0.159737 0.121353 0.121353 0.00000 3.96489124e-06 -1.45692630e-06 1.32924096e-03 7.85936614e+02 -8.71286744e-01 2.92151933e+02 -5.75857920e-03 -2.25473533e-03 1.24341050e+02 -0.0019 -0.0013 0.0020 1.7870 2.1261 8.8224 12.0106 16.9347 17.0589 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0106 16.9347 17.0589 37.9558 43.5459 46.0312 59.2305 88.8744 93.5130 100.0861 103.7067 104.8498 108.7190 137.7159 143.7967 161.9315 163.2634 165.0905 170.3706 191.6841 220.5686 226.6093 226.7415 235.8928 241.1562 260.5033 269.7151 273.3112 273.6643 303.3407 316.5473 333.8882 360.1159 370.1777 384.6354 388.6831 400.5267 424.7192 440.5949 461.5236 461.7580 483.4544 494.0190 504.5928 521.7208 578.9520 583.6911 609.7134 621.8848 622.2774 627.9297 731.1284 732.5141 744.0780 744.1066 758.1723 765.1643 774.1139 775.1286 777.5073 808.0477 823.4221 823.4256 854.0179 854.0410 906.4285 931.1825 945.5901 945.8067 963.1714 963.3832 971.8242 978.8201 979.3865 1000.1470 1001.1636 1024.1562 1085.2801 1110.9920 1110.9927 1113.1898 1113.1905 1128.6251 1130.2027 1146.1675 1146.8556 1157.3970 1158.0496 1175.6477 1186.8350 1191.2636 1194.5252 1230.6823 1231.1238 1263.2643 1265.8497 1295.1729 1295.9099 1334.1455 1341.0811 1386.1591 1389.7743 1417.7443 1417.9671 1437.4721 1437.6412 1442.7992 1443.4215 1467.5471 1467.5485 1469.1186 1469.2156 1469.2174 1469.7909 1471.0730 1471.1584 1499.4752 1501.2490 1511.7172 1519.2219 1562.7472 1566.9895 1590.5957 1592.3286 1607.7478 1608.2562 1626.5320 1637.7961 2956.8978 2956.9010 2963.8394 2963.9267 2968.2633 2968.2652 3044.3610 3044.3703 3054.1838 3054.1904 3127.2301 3127.2482 3130.5903 3130.6034 3143.3437 3143.3476 3154.3985 3154.4104 3174.5812 3174.5978 3315.5123 3315.5515 7.5541 6.3649 3.8538 5.6585 8.7313 5.7348 5.4619 3.5387 3.4075 3.3925 3.5371 5.9794 5.7930 5.2299 5.7950 5.7424 3.2331 3.4872 3.8243 4.2757 5.8435 1.3283 1.3193 1.6700 1.3250 1.8247 5.0481 2.0476 4.2469 3.1979 4.0847 6.1127 4.0754 4.0477 6.6344 4.8577 5.1033 6.9820 7.5375 3.1500 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