Gaussian 09 GINC-KIMIK2035 CBGUSER 000292012 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 314.23619999999977 0 1 AuxInfo=1/0/N:23,24,25,20,21,11,8,17,18,14,15,22,12,13,7,9,10,19,16,5,6,2,4,3,1/E:(4,5)(13,14)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.2,25.1/rA:48O1NNN2N2N2C3CC3C3CC3C3C3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2;s4s9;s8;s5s7;s6s7;;s14;s2s3s4;s9s14;s10s15;s3s5s6;s12;s13;s1s11;s14;s15;s22;s8;s8;s11;s11;s17;s2;s18;s3;s20;s20;s20;s21;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22196.inp" -scrdir="/scratch/" chk=000292012.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 000292012 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 16 14 14 14 14 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 1 1 1 1 1 1 15.9949146 14.0030740 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 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 1.0078250 0 2 2 2 2 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 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 (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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 13 14 14 14 15 15 17 18 20 20 20 21 21 21 22 23 23 23 24 24 24 25 25 25 22 9 16 31 16 19 33 10 16 12 19 13 19 8 12 13 11 26 27 10 17 18 22 28 29 20 21 15 17 23 18 24 30 32 34 35 36 37 38 39 25 40 41 42 43 44 45 46 47 48 1.2098 1.4102 1.4154 1.0121 1.4121 1.3938 1.0338 1.4091 1.3622 1.3592 1.3866 1.3671 1.3796 1.4976 1.42 1.4112 1.5358 1.1131 1.1101 1.4383 1.4024 1.4061 1.5147 1.1103 1.1073 1.4911 1.4923 1.4354 1.3902 1.4961 1.3886 1.4964 1.0852 1.0887 1.1017 1.0991 1.1045 1.0994 1.1017 1.1024 1.5031 1.0995 1.0973 1.0995 1.0982 1.099 1.099 1.1014 1.0983 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A85 A86 A87 9 9 16 16 16 19 10 12 13 8 8 12 7 7 7 11 11 26 2 2 10 4 4 9 8 8 8 22 22 28 5 5 7 6 6 7 15 15 17 14 14 18 2 2 3 9 9 14 10 10 15 3 3 5 12 12 12 34 34 35 13 13 13 37 37 38 1 1 11 14 14 14 40 40 41 15 15 15 43 43 44 22 22 22 46 46 47 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 16 31 31 19 33 33 16 19 19 12 13 13 11 26 27 26 27 27 10 17 17 9 18 18 22 28 29 28 29 29 7 20 20 7 21 21 17 23 23 18 24 24 3 4 4 14 30 30 15 32 32 5 6 6 34 35 36 35 36 36 37 38 39 38 39 39 11 25 25 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 105.7069 127.5459 126.7459 126.456 115.7728 117.7689 104.9559 117.2869 117.1224 121.0178 121.4533 117.5281 111.3631 111.0196 111.0517 109.4868 109.7843 103.8769 106.3439 132.009 121.6471 109.972 130.3209 119.7071 111.8161 110.0176 110.3163 109.0855 110.6076 104.757 121.7176 115.5332 122.7487 121.8804 115.2482 122.8708 121.0979 119.7458 119.1563 121.119 119.686 119.195 125.6139 113.0212 121.3643 117.7695 120.6021 121.6284 118.6594 119.2604 122.0803 114.6994 120.838 124.4625 111.102 111.8213 112.0201 107.5358 106.7828 107.3075 111.5807 110.9786 112.3228 107.6098 107.2263 106.8583 122.7403 121.9688 115.2903 111.2041 112.7308 111.1848 107.0431 107.3685 107.026 112.4859 111.3058 111.2911 106.9559 106.9461 107.5793 110.955 111.2929 112.8594 106.6247 107.4536 107.3528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 16 16 31 31 9 9 31 31 19 19 33 33 16 16 33 33 16 16 10 10 19 19 12 12 19 19 13 13 12 12 12 13 13 13 8 8 13 13 8 8 12 12 7 7 7 26 26 26 27 27 27 2 2 17 17 2 2 10 10 4 4 9 9 8 8 28 28 29 29 5 5 5 7 7 7 6 6 6 7 7 7 17 17 23 23 15 15 23 23 15 15 15 17 17 17 14 14 24 24 14 14 14 18 18 18 1 1 1 11 11 11 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 9 9 9 9 16 16 16 16 16 16 16 16 19 19 19 19 10 10 16 16 12 12 19 19 13 13 19 19 8 8 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 10 10 10 10 17 17 17 17 18 18 18 18 22 22 22 22 22 22 20 20 20 20 20 20 21 21 21 21 21 21 15 15 15 15 17 17 17 17 23 23 23 23 23 23 18 18 18 18 24 24 24 24 24 24 25 25 25 25 25 25 10 17 10 17 3 4 3 4 2 4 2 4 5 6 5 6 9 18 2 3 7 20 3 6 7 21 3 5 11 26 27 11 26 27 5 20 5 20 6 21 6 21 22 28 29 22 28 29 22 28 29 4 18 4 18 14 30 14 30 15 32 15 32 1 25 1 25 1 25 34 35 36 34 35 36 37 38 39 37 38 39 18 24 18 24 9 30 9 30 40 41 42 40 41 42 10 32 10 32 43 44 45 43 44 45 46 47 48 46 47 48 -0.0803 179.9773 -179.6875 0.3701 179.787 0.0621 -0.6016 179.6734 1.9867 -178.3098 -178.5802 1.1234 179.6276 -0.4215 0.2045 -179.8446 -0.0376 179.9749 -0.0153 -179.7535 0.2876 -179.4616 -179.936 0.1151 -0.0498 179.6697 179.8205 -0.2336 -89.6958 32.583 147.6205 89.9743 -147.7468 -32.7094 179.1383 -1.1307 -0.5444 179.1866 -179.2617 1.0405 0.4195 -179.2783 172.2865 50.9084 -64.1768 49.1273 -72.2509 172.664 -64.3046 174.3173 59.2321 0.0755 -179.9355 -179.9748 0.0143 179.9207 -0.0338 -0.0144 -179.9689 179.9776 -0.0393 -0.0089 179.9742 -11.3474 168.9236 110.5679 -69.1611 -134.7195 45.5514 114.9808 -124.86 -4.355 -64.7656 55.3936 175.8987 124.9445 -115.0489 4.5017 -55.3392 64.6674 -175.7819 -0.005 -179.9885 179.9762 -0.0073 0.0097 179.9637 -179.9715 -0.0176 59.7426 179.9664 -59.8455 -120.2759 -0.0521 120.136 0.0044 -179.9782 179.988 0.0054 -179.9711 -59.9567 60.0375 0.0451 120.0594 -119.9463 -12.5168 106.0423 -133.1807 167.2145 -74.2263 46.5506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 288 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 48 48 48 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= 19306 NPrTT= 98497 LenC2= 14569 LenP2D= 44654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.39D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00092 0.00246 0.00797 0.00811 0.00828 0.00846 0.00877 0.01419 0.01465 0.01471 0.01511 0.01514 0.01543 0.01636 0.01659 0.01669 0.01740 0.01807 0.01882 0.01895 0.01979 0.02056 0.02124 0.02133 0.02138 0.02376 0.02650 0.03461 0.03700 0.03826 0.04110 0.05265 0.05491 0.05557 0.07064 0.07137 0.07154 0.07158 0.07177 0.07211 0.07260 0.07302 0.07420 0.07467 0.09317 0.09600 0.11195 0.12819 0.13068 0.15353 0.15984 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16010 0.16016 0.16021 0.16044 0.16117 0.16328 0.16959 0.21796 0.22070 0.23048 0.23433 0.23896 0.24229 0.24499 0.24741 0.24942 0.24987 0.24993 0.24999 0.25000 0.25001 0.25003 0.25015 0.25145 0.25363 0.26368 0.29024 0.31102 0.32054 0.32300 0.32507 0.32577 0.32642 0.32789 0.32833 0.33012 0.33194 0.33324 0.33407 0.33493 0.33506 0.33546 0.33733 0.33745 0.33759 0.33776 0.33792 0.33810 0.33869 0.33936 0.33966 0.34313 0.34498 0.35042 0.35399 0.35974 0.37117 0.39653 0.40305 0.41054 0.41999 0.42125 0.42567 0.42796 0.43580 0.44725 0.45104 0.45708 0.46667 0.46721 0.47812 0.49096 0.49962 0.51908 0.53383 0.61963 0.91160 RFO step: Lambda=-2.69071586D-08. 1 2 3 0.00122711 0.00000120 0.00000000 0.00000089 0.00000002 0.00000002 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 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 A85 A86 A87 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.38023 2.65396 2.62918 1.94676 2.63421 2.61932 1.93180 2.67611 2.54426 2.57585 2.59043 2.59111 2.59366 2.86789 2.70837 2.69145 2.92968 2.08567 2.08697 2.71611 2.65884 2.66756 2.89766 2.09855 2.09595 2.85925 2.86063 2.72308 2.67448 2.87192 2.67086 2.87267 2.07054 2.06885 2.09094 2.08886 2.07890 2.08739 2.09080 2.08000 2.88073 2.09303 2.08554 2.09263 2.08473 2.09293 2.09305 2.08087 2.09378 2.08791 1.85829 2.32466 2.10024 2.23094 2.02425 2.02799 1.80922 2.04089 2.03769 2.12069 2.12641 2.03600 1.96257 1.93558 1.93422 1.88989 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0.00010 0.00015 0.00028 -0.00009 0.00005 -0.00026 -0.00012 0.00022 0.00009 0.00000 -0.00009 0.00008 -0.00007 -0.00001 -0.00013 -0.00008 0.00008 -0.00052 -0.00059 -0.00057 -0.00052 -0.00059 -0.00056 0.00005 0.00015 0.00005 0.00015 -0.00005 0.00007 -0.00005 0.00007 0.00061 0.00106 0.00100 0.00070 0.00116 0.00109 0.00067 0.00112 0.00105 0.00021 0.00008 0.00013 0.00000 -0.00013 -0.00007 -0.00002 0.00004 -0.00014 -0.00010 0.00001 0.00005 -0.00175 -0.00184 -0.00214 -0.00223 -0.00209 -0.00218 0.00016 0.00020 0.00015 0.00007 0.00011 0.00006 0.00039 0.00035 0.00033 0.00028 0.00024 0.00022 -0.00002 -0.00007 -0.00004 -0.00009 0.00003 -0.00003 0.00004 -0.00001 -0.00003 -0.00003 -0.00003 -0.00005 -0.00005 -0.00005 0.00000 -0.00005 0.00005 0.00001 -0.00027 -0.00028 -0.00027 -0.00032 -0.00033 -0.00033 -0.00169 -0.00188 -0.00181 -0.00160 -0.00178 -0.00171 2.38017 2.65392 2.62916 1.94678 2.63419 2.61929 1.93180 2.67610 2.54422 2.57586 2.59043 2.59110 2.59364 2.86788 2.70838 2.69148 2.92971 2.08566 2.08699 2.71610 2.65888 2.66759 2.89766 2.09861 2.09591 2.85922 2.86059 2.72318 2.67441 2.87189 2.67080 2.87264 2.07057 2.06887 2.09095 2.08888 2.07891 2.08740 2.09082 2.08002 2.88075 2.09305 2.08557 2.09264 2.08476 2.09296 2.09306 2.08092 2.09381 2.08791 1.85826 2.32474 2.10018 2.23102 2.02414 2.02801 1.80921 2.04087 2.03768 2.12074 2.12636 2.03600 1.96256 1.93552 1.93426 1.88987 1.89604 1.84088 1.83311 2.32253 2.12754 1.92999 2.26890 2.08429 1.97898 1.92652 1.94350 1.87876 1.89928 1.82973 2.12762 2.02086 2.13462 2.12743 2.02073 2.13494 2.10280 2.09512 2.08526 2.10163 2.09352 2.08804 2.13986 1.99421 2.14911 2.06475 2.12385 2.09458 2.08535 2.09148 2.10636 2.00664 2.07990 2.19665 1.93889 1.95642 1.90490 1.86638 1.89384 1.90196 1.95228 1.93835 1.91473 1.86903 1.89773 1.88993 2.12334 2.12542 2.03439 1.94980 1.94175 1.94963 1.87898 1.86007 1.87950 1.93766 1.95102 1.95125 1.87945 1.87928 1.86119 1.92525 1.90782 1.94935 1.88930 1.92176 1.86852 0.00026 -3.14002 -3.13825 0.00465 3.13959 -0.00031 -0.00460 3.13869 0.00909 -3.13435 -3.12826 0.01148 -3.13640 0.00408 0.00094 3.14143 -0.00002 -3.14146 0.00020 -3.13969 0.00555 -3.12276 -3.13408 0.00871 0.00065 3.12839 3.13103 -0.01180 -1.55544 0.56342 2.60185 1.57138 -2.59295 -0.55452 3.11236 -0.04338 -0.01519 3.11226 -3.11559 0.04076 0.01190 -3.11493 3.07994 0.97049 -1.05429 0.93523 -1.17422 3.08419 -1.05577 3.11796 1.09319 -0.00016 3.14131 3.14031 -0.00141 3.14128 0.00093 0.00118 -3.13917 -3.14127 0.00005 0.00048 -3.14139 -0.15187 2.98160 1.98431 -1.16540 -2.32497 0.80850 1.99040 -2.20586 -0.09712 -1.13786 0.94907 3.05781 2.23940 -1.95664 0.13201 -0.91611 1.17103 -3.02350 -0.00084 3.14151 3.14115 0.00032 -0.00005 3.14032 3.14114 -0.00167 1.05770 -3.12505 -1.02405 -2.08350 0.01694 2.11794 0.00061 -3.14070 3.14145 0.00014 -3.14033 -1.04127 1.04385 0.00202 2.10108 -2.09699 -0.31401 1.76141 -2.45729 2.83572 -1.37205 0.69244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.008970 0.001227 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.635657e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 13 14 14 14 15 15 17 18 20 20 20 21 21 21 22 23 23 23 24 24 24 25 25 25 22 9 16 31 16 19 33 10 16 12 19 13 19 8 12 13 11 26 27 10 17 18 22 28 29 20 21 15 17 23 18 24 30 32 34 35 36 37 38 39 25 40 41 42 43 44 45 46 47 48 1.2596 1.4044 1.3913 1.0302 1.394 1.3861 1.0223 1.4161 1.3464 1.3631 1.3708 1.3712 1.3725 1.5176 1.4332 1.4243 1.5503 1.1037 1.1044 1.4373 1.407 1.4116 1.5334 1.1105 1.1091 1.5131 1.5138 1.441 1.4153 1.5198 1.4134 1.5202 1.0957 1.0948 1.1065 1.1054 1.1001 1.1046 1.1064 1.1007 1.5244 1.1076 1.1036 1.1074 1.1032 1.1075 1.1076 1.1012 1.108 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A85 A86 A87 9 9 16 16 16 19 10 12 13 8 8 12 7 7 7 11 11 26 2 2 10 4 4 9 8 8 8 22 22 28 5 5 7 6 6 7 15 15 17 14 14 18 2 2 3 9 9 14 10 10 15 3 3 5 12 12 12 34 34 35 13 13 13 37 37 38 1 1 11 14 14 14 40 40 41 15 15 15 43 43 44 22 22 22 46 46 47 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 16 31 31 19 33 33 16 19 19 12 13 13 11 26 27 26 27 27 10 17 17 9 18 18 22 28 29 28 29 29 7 20 20 7 21 21 17 23 23 18 24 24 3 4 4 14 30 30 15 32 32 5 6 6 34 35 36 35 36 36 37 38 39 38 39 39 11 25 25 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 106.4719 133.1931 120.3347 127.8233 115.9809 116.1954 103.6608 116.9342 116.7508 121.5068 121.8341 116.6541 112.4468 110.9004 110.8227 108.2829 108.6338 105.4728 105.0281 133.0713 121.9006 110.581 129.9999 119.4191 113.3884 110.3906 111.3461 107.6595 108.8082 104.8322 121.9038 115.7858 122.3058 121.8929 115.7778 122.3244 120.4807 120.0437 119.4756 120.4153 119.9503 119.6344 122.6077 114.2581 123.1341 118.3016 121.6909 120.0075 119.4827 119.8352 120.6821 114.9704 119.1729 125.8567 111.0862 112.0957 109.1433 106.9356 108.5101 108.9761 111.8542 111.0594 109.705 107.0908 108.7312 108.286 121.6569 121.7707 116.5707 111.7147 111.2549 111.7057 107.657 106.5746 107.6868 111.0211 111.7847 111.7975 107.6846 107.6745 106.6387 110.3027 109.3183 111.688 108.2563 110.1077 107.0516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 16 16 31 31 9 9 31 31 19 19 33 33 16 16 33 33 16 16 10 10 19 19 12 12 19 19 13 13 12 12 12 13 13 13 8 8 13 13 8 8 12 12 7 7 7 26 26 26 27 27 27 2 2 17 17 2 2 10 10 4 4 9 9 8 8 28 28 29 29 5 5 5 7 7 7 6 6 6 7 7 7 17 17 23 23 15 15 23 23 15 15 15 17 17 17 14 14 24 24 14 14 14 18 18 18 1 1 1 11 11 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 22 22 22 22 22 9 9 9 9 16 16 16 16 16 16 16 16 19 19 19 19 10 10 16 16 12 12 19 19 13 13 19 19 8 8 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 10 10 10 10 17 17 17 17 18 18 18 18 22 22 22 22 22 22 20 20 20 20 20 20 21 21 21 21 21 21 15 15 15 15 17 17 17 17 23 23 23 23 23 23 18 18 18 18 24 24 24 24 24 24 25 25 25 25 25 10 17 10 17 3 4 3 4 2 4 2 4 5 6 5 6 9 18 2 3 7 20 3 6 7 21 3 5 11 26 27 11 26 27 5 20 5 20 6 21 6 21 22 28 29 22 28 29 22 28 29 4 18 4 18 14 30 14 30 15 32 15 32 1 25 1 25 1 25 34 35 36 34 35 36 37 38 39 37 38 39 18 24 18 24 9 30 9 30 40 41 42 40 41 42 10 32 10 32 43 44 45 43 44 45 46 47 48 46 47 0.0191 -179.9112 -179.7915 0.2782 179.8835 -0.0118 -0.2765 179.8282 0.5369 -179.5772 -179.2336 0.6523 -179.7111 0.2177 0.059 179.9877 0.0139 -179.9859 -0.0013 -179.8959 0.318 -178.916 -179.5738 0.5029 0.0383 179.2511 179.3991 -0.6806 -89.0903 32.3152 149.1075 90.0629 -148.5316 -31.7393 178.3218 -2.4943 -0.8733 178.3107 -178.5076 2.3313 0.6846 -178.4766 176.4327 55.5438 -60.4634 53.5445 -67.3444 176.6484 -60.5292 178.5819 62.5747 -0.0209 179.9788 179.9191 -0.0812 179.9894 0.0574 0.0687 -179.8633 -179.9731 0.0083 0.0272 -179.9914 -8.6014 170.9386 113.8153 -66.6447 -133.0912 46.4488 114.032 -126.398 -5.5732 -65.1986 54.3714 175.1962 128.2859 -112.1274 7.5448 -52.505 67.0816 -173.2461 -0.0474 179.9993 179.9766 0.0233 -0.0046 179.9286 179.9715 -0.0953 60.6036 -179.0502 -58.6721 -119.3726 0.9736 121.3516 0.0352 -179.9461 179.9886 0.0074 -179.9124 -59.6442 59.8236 0.134 120.4022 -120.13 -17.8944 101.0291 -140.6885 162.5662 -78.5103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.23619999999977 AuxInfo=1/0/N:23,24,25,20,21,11,8,17,18,14,15,22,12,13,7,9,10,19,16,5,6,2,4,3,1/E:(4,5)(13,14)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.2,25.1/rA:48O1NNN2N2N2C3CC3C3CC3C3C3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2;s4s9;s8;s5s7;s6s7;;s14;s2s3s4;s9s14;s10s15;s3s5s6;s12;s13;s1s11;s14;s15;s22;s8;s8;s11;s11;s17;s2;s18;s3;s20;s20;s20;s21;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.335389 0.000000 8.343227 2.514997 0.000000 10.658418 2.316636 2.419089 0.000000 6.335663 4.433310 2.341115 4.749170 0.000000 6.542007 2.821232 2.411950 4.300079 2.447656 0.000000 4.246571 5.243020 4.134065 6.432996 2.427606 2.428703 0.000000 2.780263 6.614063 5.631335 7.920987 3.794503 3.800198 1.497600 0.000000 10.714267 1.410164 3.624791 2.332160 5.750584 4.225615 6.650900 8.008410 0.000000 11.437107 2.280107 3.556118 1.409124 5.881409 4.917304 7.250067 8.694536 1.438332 0.000000 2.395883 7.276316 6.342858 8.577923 4.550136 4.559087 2.505463 1.535841 8.637435 9.331334 0.000000 4.991190 5.330730 3.583526 6.000179 1.359224 2.791324 1.419987 2.539850 6.716810 7.036584 3.359413 0.000000 5.238506 4.110145 3.634468 5.661488 2.788478 1.367131 1.411238 2.537721 5.489185 6.268571 3.361101 2.420812 0.000000 12.876252 3.761896 5.975421 4.194812 8.141003 6.512365 8.937135 10.228473 2.390809 2.804755 10.809007 9.092038 7.690855 0.000000 13.490656 4.167267 5.939687 3.763007 8.241263 6.985665 9.397964 10.780643 2.784995 2.403734 11.377658 9.338179 8.270192 1.435382 0.000000 9.356607 1.415384 1.412133 1.362174 3.694334 2.940554 5.133651 6.609048 2.252229 2.198154 7.291250 4.840147 4.304576 4.571146 4.548102 0.000000 11.505725 2.569455 4.980531 3.659593 7.002738 5.205320 7.615944 8.874309 1.402354 2.480329 9.465085 7.861963 6.338353 1.390214 2.460562 3.639345 0.000000 12.838216 3.610906 4.895785 2.554760 7.235042 6.315855 8.656036 10.098728 2.459741 1.406078 10.716914 8.420775 7.660911 2.459388 1.388563 3.582515 2.871064 0.000000 6.962718 3.064967 1.393846 3.730301 1.386639 1.379586 2.741574 4.239114 4.413676 4.696434 4.998878 2.344861 2.343502 6.802371 6.995160 2.505209 5.631814 6.087328 0.000000 4.747182 6.739888 4.750339 7.146114 2.412039 4.280837 2.555462 2.998559 8.101556 8.293053 3.624831 1.491070 3.816423 10.489259 10.646215 6.102928 9.293925 9.645849 3.688073 0.000000 5.287222 4.592609 4.827652 6.532459 4.279012 2.415832 2.550369 3.002792 5.829869 6.867155 3.635084 3.820002 1.492254 7.769701 8.579017 5.183962 6.379965 8.196749 3.684335 5.103127 0.000000 1.209820 8.742112 7.819416 10.078968 5.919974 6.007489 3.847349 2.526320 10.099965 10.828014 1.514724 4.642212 4.742311 12.237970 12.852112 8.786138 10.879536 12.215483 6.461337 4.573749 4.792904 0.000000 13.841158 5.050771 7.388432 5.689749 9.480296 7.672598 10.064365 11.271827 3.765041 4.300577 11.819162 10.350649 8.749939 1.496062 2.535630 6.000320 2.489473 3.817230 8.115636 11.782978 8.619614 13.198235 0.000000 14.984801 5.661609 7.330446 5.039191 9.655727 8.477783 10.885352 12.274511 4.281218 3.775227 12.859554 10.787937 9.766243 2.535179 1.496426 5.965378 3.818457 2.488878 8.443148 12.066748 10.060653 14.337002 2.918757 0.000000 2.376641 9.598598 8.790245 10.957915 7.006344 6.997954 5.052684 3.888828 10.904094 11.655758 2.549281 5.816197 5.796731 12.956804 13.601908 9.692401 11.618959 13.011687 7.486022 5.746815 5.711928 1.503060 13.859362 15.064676 0.000000 2.535299 7.355339 6.111021 8.473899 4.044993 4.550406 2.162783 1.113095 8.760584 9.347348 2.176777 2.709077 3.402730 11.029279 11.508071 7.208255 9.694742 10.751836 4.755044 2.642741 3.997159 2.692331 12.119800 12.994398 4.166819 0.000000 2.871059 6.767962 6.135454 8.306464 4.546429 4.055316 2.160872 1.110062 8.121366 8.946157 2.178344 3.404459 2.712017 10.232018 10.903984 6.961045 8.853759 10.335540 4.757226 3.989744 2.654487 2.813878 11.173041 12.399070 4.145581 1.750402 0.000000 3.049294 7.299985 6.090225 8.346362 4.204172 4.660281 2.693943 2.181521 8.655256 9.204693 1.110305 3.097319 3.677979 10.882432 11.331395 7.134708 9.584860 10.575814 4.829059 3.150721 4.273339 2.151045 11.972623 12.792369 2.878042 2.598731 3.098337 0.000000 3.184576 6.886875 6.291879 8.363007 4.834642 4.345246 2.800400 2.183114 8.187827 8.983637 1.107341 3.835011 3.193196 10.249165 10.901079 7.068474 8.905782 10.340121 4.999823 4.410273 3.160049 2.168251 11.180606 12.371819 2.726446 3.097191 2.516246 1.756512 0.000000 11.145154 2.900760 5.415359 4.498076 7.207668 5.143525 7.467172 8.608528 2.166464 3.464119 9.174291 7.906743 6.111931 2.166222 3.453881 4.198881 1.085161 3.956195 5.821271 9.379554 5.906253 10.526627 2.715234 4.700003 11.231148 9.483382 8.472427 9.404408 8.545486 0.000000 8.589768 1.012128 2.863139 3.283889 4.309201 2.243587 4.641649 5.915640 2.180025 3.267609 6.576540 4.977026 3.378219 4.314195 4.954263 2.177570 2.975136 4.552598 2.931964 6.446898 3.657057 8.003692 5.430833 6.447135 8.856393 6.725299 5.966716 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8.450839 4.314582 4.789363 2.780760 2.199187 8.690447 9.274728 1.110507 3.190186 3.797016 10.930207 11.411878 7.240379 9.593459 10.654275 4.936296 3.210455 4.394367 2.148863 12.011494 12.900427 2.889312 2.560403 3.098583 0.000000 3.209770 6.839570 6.288892 8.355428 4.855200 4.394605 2.832775 2.210310 8.114201 8.935462 1.109130 3.857885 3.252281 10.175805 10.852612 7.072858 8.803964 10.291253 5.014526 4.435866 3.252353 2.162877 11.097224 12.345869 2.758281 3.101325 2.547215 1.758976 0.000000 10.990056 2.943175 5.386327 4.536179 7.137705 5.038043 7.351960 8.491043 2.190867 3.486074 9.074707 7.814470 5.973086 2.180493 3.472405 4.219065 1.095681 3.970070 5.767814 9.313462 5.737869 10.393467 2.736744 4.743162 11.129297 9.370108 8.335068 9.400728 8.437239 0.000000 8.430630 1.030183 2.678004 3.248856 4.074312 2.006925 4.424950 5.730896 2.239246 3.276824 6.419856 4.740586 3.161393 4.439691 5.048223 2.108260 3.082836 4.584672 2.713920 6.232387 3.519745 7.848499 5.590293 6.567075 8.741331 6.529926 5.800141 6.627810 5.984274 3.085645 0.000000 13.510812 4.428724 5.279617 2.869735 7.588682 6.935222 9.221465 10.710442 3.454699 2.174608 11.352709 8.844556 8.300716 3.474046 2.185236 4.099284 3.969196 1.094787 6.567555 10.002559 8.956621 12.872422 4.748337 2.750010 13.692339 11.307004 11.005959 11.222458 10.999534 5.064853 5.451388 0.000000 8.877050 3.329863 1.022265 2.586156 2.437841 3.279935 4.649454 6.139533 4.291920 3.921716 6.848161 3.796566 4.388600 6.585194 6.357947 2.058317 5.689955 5.148805 2.053588 4.727792 5.708539 8.336100 8.064355 7.681725 9.315786 6.484634 6.750624 6.530904 6.870641 6.249576 3.681981 5.344723 0.000000 4.767202 7.234704 5.402924 7.770276 3.142404 4.818066 2.941235 3.098071 8.606985 8.867794 4.007307 2.172153 4.239963 11.004689 11.222290 6.713460 9.751615 10.234708 4.320169 1.106478 5.416861 4.811100 12.275486 12.675068 6.119397 2.406713 3.925040 3.751472 4.887902 9.795009 6.748286 10.614424 5.391560 0.000000 4.367731 7.320102 5.506608 7.885607 3.225935 4.860159 2.886675 2.934589 8.699227 8.976693 3.123981 2.183897 4.229433 11.098096 11.329194 6.816090 9.836114 10.348861 4.397318 1.105376 5.388109 4.011062 12.362152 12.786961 5.030520 2.569970 4.010935 2.443512 3.956149 9.866103 6.816030 10.736896 5.512131 1.777274 0.000000 5.999144 6.818119 4.643576 6.923690 2.476357 4.746847 3.467692 4.111563 8.130858 8.158819 4.672971 2.142719 4.572885 10.551263 10.584757 6.033918 9.396903 9.472208 3.845422 1.100104 5.982558 5.720711 11.920356 11.982542 6.792383 3.764863 5.097388 4.063512 5.362214 9.606493 6.531260 9.721543 4.377143 1.790922 1.795251 0.000000 4.720474 5.342397 5.571833 7.298050 4.856625 3.240510 2.866166 2.909585 6.501631 7.576805 3.126217 4.221557 2.180953 8.361173 9.230986 5.977712 6.957238 8.884315 4.406494 5.373663 1.104599 4.125547 9.137009 10.721336 4.913302 3.982669 2.534605 3.911820 2.462136 6.420784 4.344780 9.738712 6.417338 5.692867 5.383475 6.270199 0.000000 5.151817 5.158927 5.449849 7.132635 4.820306 3.136754 2.948089 3.122684 6.304280 7.389282 4.051100 4.251601 2.172401 8.151059 9.025509 5.818787 6.749026 8.689716 4.318590 5.430283 1.106402 4.957268 8.924890 10.513523 6.065363 3.942980 2.434778 4.884011 3.800835 6.211220 4.162508 9.550253 6.307282 5.472389 5.729864 6.322630 1.778370 0.000000 6.340258 3.900499 4.738735 6.059813 4.757897 2.493572 3.464549 4.110137 4.935986 6.127840 4.678208 4.580505 2.150966 6.690100 7.619337 4.794287 5.282515 7.377630 3.863312 5.987225 1.100688 5.827803 7.446520 9.098765 6.680430 5.095855 3.763714 5.302238 4.092250 4.714235 2.872405 8.296482 5.710696 6.321073 6.280960 6.718056 1.792351 1.788808 0.000000 14.358366 5.770142 7.998812 6.267810 10.082066 8.272307 10.658023 11.861080 4.470154 4.873615 12.315483 10.951089 9.325316 2.186769 2.895254 6.637357 3.273540 4.229423 8.740431 12.405108 9.164093 13.663474 1.107586 2.935651 14.256289 12.748829 11.777884 12.525115 11.606199 3.503731 6.282903 4.999991 8.628088 12.985020 12.951610 12.533518 9.745278 9.696528 8.126583 0.000000 13.227951 5.140354 7.545219 6.204582 9.441551 7.394830 9.702681 10.805566 4.026766 4.874145 11.348831 10.165311 8.313535 2.178000 3.486534 6.256586 2.624200 4.654160 8.071523 11.659477 7.962662 12.625314 1.103623 4.054955 13.285424 11.697889 10.589392 11.693547 10.649783 2.358005 5.427218 5.626673 8.314073 12.137480 12.215542 11.916903 8.579113 8.365910 6.896777 1.785008 0.000000 14.455879 5.781797 8.006412 6.268263 10.092829 8.293302 10.683456 11.896166 4.478377 4.873065 12.557763 10.967439 9.352236 2.186492 2.882090 6.644125 3.284799 4.220067 8.753874 12.414910 9.194681 13.895871 1.107370 2.908926 14.648822 12.706612 11.737875 12.838091 11.948316 3.521704 6.299508 4.986081 8.630390 12.866351 13.075640 12.550137 9.923309 9.552295 8.184775 1.775604 1.785173 0.000000 15.424069 6.131931 7.475906 5.101986 9.800661 8.823983 11.214757 12.657740 4.846113 4.031063 13.273488 10.997379 10.148031 3.483618 2.175095 6.181658 4.653739 2.622277 8.677465 12.234477 10.561368 14.768909 4.054182 1.103194 15.531020 13.331812 12.836696 13.229460 12.809443 5.621111 7.073058 2.370180 7.655073 12.828460 12.947644 12.020711 11.319555 11.116590 9.745342 3.998424 5.141205 3.973095 0.000000 15.388868 6.226145 7.974546 5.773524 10.254143 8.930391 11.359810 12.722990 4.851459 4.490866 13.222010 11.340778 10.171791 2.888665 2.187955 6.609879 4.227145 3.280656 9.023946 12.678070 10.361747 14.674498 2.922748 1.107533 15.324552 13.508655 12.818683 13.253552 12.626908 4.987079 7.035229 3.526565 8.335718 13.308979 13.300227 12.589816 11.021920 10.954932 9.436859 2.483667 3.990236 3.026075 1.784935 0.000000 15.459604 6.226240 7.972837 5.771794 10.252146 8.934735 11.366743 12.737196 4.851762 4.489833 13.429395 11.341760 10.179369 2.890095 2.188161 6.608889 4.228222 3.279261 9.024321 12.673177 10.369857 14.871435 2.925680 1.107594 15.670634 13.450534 12.762310 13.532375 12.923390 4.988133 7.036428 3.524024 8.330876 13.178016 13.405905 12.593699 11.160196 10.807726 9.468369 3.061389 3.985408 2.460245 1.784868 1.776482 0.000000 2.590694 10.639658 9.843972 12.042572 8.000959 8.095199 6.033792 4.742103 11.930068 12.716080 3.517143 6.761773 6.863219 13.979613 14.668090 10.780369 12.604949 14.079963 8.536276 6.533328 6.757677 2.168238 14.849696 16.157946 1.101151 4.819654 4.918664 3.760715 3.818214 12.183867 9.783459 14.746733 10.260966 6.654373 5.639257 7.431111 5.892745 6.919181 7.671319 15.336913 14.338196 15.705024 16.607215 16.416490 16.740716 0.000000 3.031828 9.504919 9.056433 11.091094 7.521576 7.136071 5.440082 4.324475 10.716440 11.610831 3.007141 6.402130 5.937013 12.625249 13.403644 9.818899 11.264336 12.935052 7.784528 6.578453 5.582109 2.160781 13.399911 14.873548 1.107981 4.803876 4.346498 3.499626 2.774958 10.770662 8.613424 13.673446 9.607717 6.846733 5.815561 7.517894 4.584226 5.864097 6.360818 13.848000 12.838383 14.283788 15.393256 15.064642 15.445938 1.790129 0.000000 3.262006 9.472326 8.628151 10.746973 6.916794 7.061747 5.227423 4.272955 10.734559 11.439361 2.761809 5.827788 5.989355 12.793419 13.401704 9.543612 11.461959 12.774136 7.410798 5.730224 6.075419 2.188482 13.718882 14.865584 1.104875 4.580346 4.723582 2.641668 2.838295 11.126714 8.692370 13.398948 9.015462 6.139990 4.793015 6.525049 5.208808 6.510778 6.899739 14.132786 13.285285 14.622680 15.269882 15.082473 15.523764 1.808260 1.779414 0.000000 0.5862358 0.0713066 0.0654228 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= 276 277 277 277 278 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 19306 NPrTT= 98497 LenC2= 14591 LenP2D= 44667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.76D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 277 277 277 277 278 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1084.86936430673 -1085.04867444652 -0.179310139795 -1085.22860816830 -0.179933721780 -1084.21182371134 1.016784456968 -1085.32046026734 -1.108636556008 -1085.40704407955 -0.086583812202 -1085.41413943210 -0.007095352558 -1085.41453180244 -0.000392370338 -1085.41461952606 -0.000087723619 -1085.41463297854 -0.000013452480 -1085.41463543273 -0.000002454188 -1085.41464744570 -0.000012012973 -1085.41464379296 0.000003652747 -1085.41464790250 -0.000004109548 -1085.41464803241 -0.000000129904 -1085.41464803315 -0.000000000741 -1085.41464803324 -0.000000000094 -1085.41464803327 -0.000000000025 -1085.41464803 18 1.080729140868e+03 -6.535532987108e+03 2.364566964851e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 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. -1.10602126e+00 -6.84644106e-01 1.55072070e+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 8 7 7 7 7 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 1 1 1 1 1 1 -0.041439655 -0.034561293 -0.052202862 0.013091389 0.018543866 -0.011685678 0.007378239 -0.009659902 0.007217039 -0.014422862 -0.002811421 0.001088166 0.015714055 -0.000578839 0.001033469 0.013205137 0.009370197 -0.006374263 -0.002250581 -0.003606026 -0.002267468 -0.007336185 -0.007436489 -0.009207940 -0.003655303 0.004270583 -0.003098884 -0.013844553 -0.005197090 0.002756886 0.008238759 0.000745654 -0.002783279 0.012486264 0.003886345 -0.001404789 0.011032170 0.006352497 -0.003036424 0.008180498 0.001952442 -0.000882202 0.004563843 -0.005606973 0.003990090 0.005083682 0.001424612 -0.000968339 -0.016523939 0.002782345 -0.002569507 -0.012661908 0.008232821 -0.006075432 -0.013259555 0.002297052 -0.002202503 -0.008910254 0.008660421 -0.007586185 0.000881165 -0.011310695 0.006848742 0.033817003 0.030924425 0.047368149 0.006000404 -0.005325415 0.003763165 0.008944072 0.001483557 -0.000648835 -0.014426616 0.002480933 0.011491988 0.002732757 0.001119647 0.005217174 0.000291080 0.003130151 0.002043189 -0.001839337 -0.000101434 0.000555148 -0.001813522 0.000168478 0.001925515 -0.000423753 -0.006274597 0.004137106 -0.012395112 -0.000295818 -0.000114453 0.002681774 0.002588443 -0.001589388 -0.000937077 -0.008302862 0.005867940 -0.003151661 -0.002395837 -0.000756245 -0.004269537 -0.000318573 0.002591448 0.004017642 -0.003147935 0.002541981 -0.003600843 -0.000658410 0.002551090 -0.002882282 -0.002613592 -0.000672752 0.000699562 0.003998353 -0.002515602 0.004618109 0.001273072 0.003033977 -0.003746596 -0.002188266 0.001291618 0.004895684 -0.002027704 -0.002033806 -0.001240212 0.003045637 -0.002084845 0.003869780 -0.000774732 0.004563349 0.004122467 -0.004340679 -0.000753527 -0.001238383 -0.001183944 -0.002141595 0.004857397 -0.003222957 0.002933533 0.004866791 0.005209953 0.000846040 0.052202862 0.010242122 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1085.42744166682 -1085.42746990197 -0.000028235145 -1085.42746983806 0.000000063905 -1085.42747002510 -0.000000187033 -1085.42747010820 -0.000000083106 -1085.42747011068 -0.000000002482 -1085.42747011096 -0.000000000275 -1085.42747011098 -0.000000000026 -1085.42747011098 0.000000000009 -1085.42747011 9 1.080175327825e+03 -6.524026909593e+03 2.359076822834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.771137 -14.049811 -14.031919 -14.016678 -14.010729 -13.975095 -10.016685 -10.007328 -9.993991 -9.972787 -9.970257 -9.930360 -9.929363 -9.928994 -9.919722 -9.914534 -9.913194 -9.912477 -9.905496 -9.900509 -9.897199 -9.894921 -9.885454 -9.883745 -9.880273 -0.966797 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57.410908 57.416519 57.409208 57.402585 57.401002 57.413957 57.417236 57.386802 57.401957 57.393571 57.407335 57.386922 57.392172 57.402528 57.385754 57.387996 57.396293 57.392112 57.384196 80.073249 80.072379 80.073958 80.068534 80.068052 105.846397 1.080175327825D+03 PT9168.200S 2018-04-10T12:55:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O N N N N 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 H H H H H H -0.172448 -0.451694 -0.347373 -0.106638 -0.079880 -0.142747 0.248611 -0.559185 0.323627 0.007650 -0.535884 0.092304 0.142036 0.416956 0.391532 0.092820 -0.610660 -0.587168 -0.045588 -0.805427 -0.798479 0.240529 -0.837125 -0.838139 -0.795721 0.250460 0.234131 0.254875 0.241446 0.243312 0.347696 0.257406 0.361809 0.244347 0.227194 0.264858 0.230529 0.246937 0.247865 0.224632 0.231492 0.224989 0.237966 0.221843 0.222126 0.258424 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0.25388 0.50896 0.27062 0.50892 0.27026 0.50487 0.23472 0.50152 0.25676 0.50624 0.25945 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 O N N N N 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 H H H H H H -0.208788 -0.462065 -0.342980 -0.089019 -0.073868 -0.173090 0.239809 -0.542190 0.335419 0.002994 -0.523150 0.084771 0.139490 0.389619 0.360865 0.067388 -0.587477 -0.565943 -0.022640 -0.791268 -0.787779 0.239522 -0.826180 -0.827347 -0.766797 0.247348 0.235469 0.250449 0.240769 0.235711 0.368480 0.249918 0.359823 0.244091 0.225354 0.262339 0.231131 0.249885 0.244797 0.223727 0.226717 0.223385 0.233629 0.220424 0.220820 0.260406 0.241722 0.234310 0.00000 -1.32295087e+00 -5.36013695e-01 1.52963265e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3626 -1.3624 3.8879 5.3178 -150.0021 -148.6818 -143.8276 -17.8579 -6.3341 -2.0663 -2.4982 -1.1779 3.6762 -17.8579 -6.3341 -2.0663 207.6160 14.7647 79.7943 7.0320 88.7416 106.9920 -64.5815 2.1635 24.8729 -3.3022 -19339.8254 -1323.1987 -1456.9068 -847.3216 240.9054 -10.9007 421.4970 566.3480 417.1970 -3443.2460 -3059.4346 -461.2130 113.9007 236.5305 22.9431 0 -1085.4274701 4.665E-9 1.457E-5 -1.8573784,-0.8757639,2.7331423,-13.2769111,-4.7092456,-1.5362118 C01 [X(C19H23N5O1)] -1.3229509 -0.5360137 1.5296326 @ 0.000017649 0.000002427 0.000003360 -0.000037683 0.000015462 -0.000004433 0.000015079 -0.000028410 0.000035975 0.000004330 0.000011977 0.000010430 0.000005163 0.000005703 -0.000003394 0.000006140 0.000014779 -0.000001532 -0.000031310 0.000016676 -0.000015679 -0.000001082 -0.000019199 -0.000000943 -0.000001181 0.000012549 0.000006963 -0.000009691 -0.000022487 -0.000009539 0.000042478 -0.000018675 0.000032364 0.000006667 -0.000005527 -0.000002079 0.000024868 -0.000007044 0.000023972 -0.000044244 -0.000033978 0.000018837 0.000007577 0.000042981 -0.000031874 0.000001469 -0.000007466 -0.000008644 0.000038468 0.000003963 0.000010376 0.000030326 -0.000020485 0.000015134 -0.000025809 -0.000015756 -0.000017935 -0.000002484 -0.000005660 -0.000004334 0.000002761 0.000011666 -0.000007078 -0.000038324 0.000004119 -0.000040133 -0.000000309 0.000004879 -0.000005120 -0.000011066 -0.000007154 0.000003466 0.000006386 0.000012508 0.000027697 0.000006994 0.000017623 -0.000000251 -0.000003054 -0.000001108 -0.000002336 -0.000018402 0.000007957 -0.000015067 -0.000004830 0.000010832 -0.000003069 -0.000006536 -0.000004963 0.000003779 0.000021773 -0.000001230 -0.000006749 -0.000000084 0.000004449 -0.000002937 0.000007097 0.000004644 -0.000004146 -0.000000410 0.000000539 -0.000002881 0.000001336 -0.000001480 0.000002377 0.000005466 0.000002518 -0.000003915 -0.000005136 -0.000002868 -0.000000741 -0.000009563 -0.000001215 0.000001797 0.000004550 0.000001836 -0.000001289 0.000000541 0.000003507 0.000005415 -0.000007828 -0.000004081 0.000003876 0.000002050 0.000001666 0.000001848 -0.000001500 0.000003307 -0.000003546 0.000000547 0.000000081 0.000007352 0.000001100 -0.000005404 0.000005876 -0.000004340 0.000003244 0.000001079 -0.000000325 -0.000010067 -0.000006408 0.000004377 0.000002362 -0.000015926 314.23619999999977 AuxInfo=1/0/N:23,24,25,20,21,11,8,17,18,14,15,22,12,13,7,9,10,19,16,5,6,2,4,3,1/E:(4,5)(13,14)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.2,25.1/rA:48O1NNN2N2N2C3CC3C3CC3C3C3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2;s4s9;s8;s5s7;s6s7;;s14;s2s3s4;s9s14;s10s15;s3s5s6;s12;s13;s1s11;s14;s15;s22;s8;s8;s11;s11;s17;s2;s18;s3;s20;s20;s20;s21;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000292012 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H23N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.23619999999977 0 1 AuxInfo=1/0/N:23,24,25,20,21,11,8,17,18,14,15,22,12,13,7,9,10,19,16,5,6,2,4,3,1/E:(4,5)(13,14)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.2,25.1/rA:48O1NNN2N2N2C3CC3C3CC3C3C3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2;s4s9;s8;s5s7;s6s7;;s14;s2s3s4;s9s14;s10s15;s3s5s6;s12;s13;s1s11;s14;s15;s22;s8;s8;s11;s11;s17;s2;s18;s3;s20;s20;s20;s21;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23171.inp" -scrdir="/scratch/" chk=000292012-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 000292012 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 16 14 14 14 14 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 1 1 1 1 1 1 15.9949146 14.0030740 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 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 1.0078250 0 2 2 2 2 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 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 (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| 0.000171 0.000049 0.081406 0.022218 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.031932e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1999.3472917631 296 692 296 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.23619999999977 AuxInfo=1/0/N:23,24,25,20,21,11,8,17,18,14,15,22,12,13,7,9,10,19,16,5,6,2,4,3,1/E:(4,5)(13,14)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.2,25.1/rA:48O1NNN2N2N2C3CC3C3CC3C3C3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2;s4s9;s8;s5s7;s6s7;;s14;s2s3s4;s9s14;s10s15;s3s5s6;s12;s13;s1s11;s14;s15;s22;s8;s8;s11;s11;s17;s2;s18;s3;s20;s20;s20;s21;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.308294 0.000000 8.441620 2.443174 0.000000 10.730672 2.299480 2.409884 0.000000 6.494730 4.346959 2.324761 4.723032 0.000000 6.618821 2.728741 2.378997 4.256811 2.442741 0.000000 4.338661 5.166205 4.126903 6.415677 2.444789 2.443788 0.000000 2.837722 6.557114 5.644002 7.922525 3.832683 3.836177 1.517623 0.000000 10.655930 1.404417 3.579208 2.345702 5.679235 4.120045 6.562467 7.932083 0.000000 11.439940 2.255002 3.526447 1.416137 5.833331 4.833198 7.192769 8.652297 1.437305 0.000000 2.442347 7.241678 6.374562 8.602619 4.608306 4.620140 2.550175 1.550321 8.583248 9.312442 0.000000 5.152998 5.244846 3.568141 5.975908 1.363081 2.794098 1.433210 2.575005 6.636062 6.983750 3.414969 0.000000 5.299011 4.020325 3.609898 5.623622 2.794972 1.371158 1.424251 2.571355 5.375761 6.184010 3.421297 2.431872 0.000000 12.793232 3.792887 5.966331 4.237034 8.102210 6.427478 8.862068 10.156195 2.422979 2.837654 10.756897 9.037182 7.585728 0.000000 13.465555 4.186379 5.942515 3.803311 8.221442 6.915050 9.349418 10.739667 2.813290 2.440094 11.358693 9.306791 8.188119 1.440993 0.000000 9.427442 1.391300 1.393965 1.346365 3.666504 2.911553 5.123182 6.618141 2.239683 2.172267 7.321774 4.816878 4.280012 4.587756 4.560007 0.000000 11.386980 2.578933 4.935542 3.677878 6.924574 5.087717 7.504303 8.767265 1.406998 2.486529 9.378509 7.767459 6.200238 1.415272 2.479599 3.632550 0.000000 12.840991 3.593249 4.877996 2.562811 7.199776 6.234036 8.603733 10.059447 2.460015 1.411612 10.701193 8.378844 7.576296 2.477134 1.413357 3.561990 2.874418 0.000000 7.063434 2.994712 1.386082 3.717290 1.370798 1.372504 2.741464 4.258829 4.354082 4.656450 5.040422 2.330197 2.336233 6.773329 6.980787 2.496810 5.566362 6.056292 0.000000 4.959759 6.677048 4.759900 7.145996 2.437548 4.305360 2.580948 3.035504 8.049037 8.269876 3.681587 1.513051 3.848216 10.465569 10.648460 6.100783 9.228073 9.636842 3.695973 0.000000 5.281371 4.529784 4.823499 6.508415 4.306994 2.444774 2.574046 3.034645 5.716233 6.784411 3.698075 3.850710 1.513782 7.639252 8.477012 5.180626 6.224169 8.103991 3.702606 5.151565 0.000000 1.259564 8.709336 7.882225 10.123934 6.030496 6.077593 3.922739 2.577224 10.039630 10.815586 1.533378 4.756511 4.806404 12.163733 12.823545 8.834109 10.771588 12.203571 6.532614 4.715879 4.826607 0.000000 13.719197 5.105530 7.396118 5.755317 9.452080 7.596343 9.986563 11.188870 3.817439 4.357344 11.753656 10.300414 8.643155 1.519754 2.564948 6.039010 2.535612 3.864519 8.098443 11.763635 8.474445 13.096235 0.000000 14.984212 5.703343 7.357782 5.095952 9.662556 8.431452 10.862469 12.258498 4.333391 3.831629 12.865694 10.783662 9.708194 2.564092 1.520154 5.996733 3.866419 2.536371 8.453847 12.097478 9.978830 14.332550 2.960808 0.000000 2.435629 9.591830 8.862274 11.016109 7.120282 7.094339 5.149078 3.965856 10.868242 11.661220 2.601197 5.934075 5.893621 12.906273 13.592327 9.756101 11.538760 13.016238 7.571093 5.881440 5.798324 1.524414 13.781860 15.077477 0.000000 2.640262 7.294716 6.124312 8.475440 4.081231 4.578672 2.171725 1.103687 8.686445 9.308296 2.166836 2.739373 3.427081 10.963048 11.474217 7.214465 9.591709 10.718529 4.769945 2.671393 4.020259 2.757263 12.043900 12.986628 4.240258 0.000000 2.842438 6.710728 6.143485 8.300588 4.580015 4.086472 2.171269 1.104379 8.033363 8.891270 2.171928 3.434346 2.736504 10.137776 10.841417 6.966960 8.729424 10.278838 4.773970 4.024945 2.668467 2.817135 11.063040 12.359161 4.195232 1.757307 0.000000 3.097262 7.342574 6.192690 8.450839 4.314582 4.789363 2.780760 2.199186 8.690447 9.274729 1.110507 3.190186 3.797015 10.930207 11.411877 7.240378 9.593459 10.654275 4.936296 3.210455 4.394366 2.148862 12.011494 12.900426 2.889312 2.560402 3.098583 0.000000 3.209771 6.839570 6.288892 8.355428 4.855199 4.394606 2.832775 2.210309 8.114201 8.935462 1.109130 3.857885 3.252280 10.175805 10.852611 7.072857 8.803964 10.291252 5.014526 4.435866 3.252353 2.162877 11.097224 12.345869 2.758281 3.101325 2.547215 1.758976 0.000000 10.990056 2.943175 5.386327 4.536178 7.137705 5.038043 7.351960 8.491043 2.190867 3.486074 9.074707 7.814470 5.973086 2.180493 3.472405 4.219065 1.095681 3.970070 5.767815 9.313462 5.737870 10.393467 2.736745 4.743162 11.129296 9.370108 8.335068 9.400727 8.437239 0.000000 8.430629 1.030183 2.678004 3.248856 4.074311 2.006924 4.424950 5.730896 2.239246 3.276825 6.419855 4.740585 3.161393 4.439692 5.048223 2.108260 3.082837 4.584672 2.713920 6.232386 3.519745 7.848498 5.590293 6.567075 8.741330 6.529925 5.800140 6.627809 5.984273 3.085645 0.000000 13.510813 4.428725 5.279618 2.869735 7.588683 6.935222 9.221466 10.710443 3.454700 2.174608 11.352709 8.844556 8.300716 3.474046 2.185236 4.099284 3.969196 1.094787 6.567555 10.002560 8.956622 12.872422 4.748337 2.750010 13.692339 11.307005 11.005959 11.222458 10.999534 5.064854 5.451388 0.000000 8.877049 3.329863 1.022265 2.586157 2.437841 3.279934 4.649454 6.139532 4.291920 3.921716 6.848160 3.796566 4.388600 6.585194 6.357948 2.058317 5.689955 5.148805 2.053588 4.727791 5.708539 8.336100 8.064355 7.681725 9.315786 6.484633 6.750623 6.530903 6.870641 6.249577 3.681981 5.344724 0.000000 4.767202 7.234704 5.402924 7.770277 3.142404 4.818066 2.941235 3.098071 8.606985 8.867794 4.007308 2.172154 4.239963 11.004689 11.222290 6.713460 9.751616 10.234708 4.320169 1.106478 5.416861 4.811100 12.275487 12.675068 6.119398 2.406714 3.925040 3.751472 4.887902 9.795010 6.748287 10.614425 5.391560 0.000000 4.367731 7.320101 5.506607 7.885607 3.225934 4.860159 2.886674 2.934588 8.699226 8.976693 3.123981 2.183897 4.229432 11.098095 11.329194 6.816089 9.836114 10.348860 4.397317 1.105376 5.388109 4.011063 12.362152 12.786960 5.030520 2.569969 4.010935 2.443512 3.956149 9.866102 6.816029 10.736896 5.512131 1.777274 0.000000 5.999144 6.818118 4.643576 6.923691 2.476356 4.746847 3.467692 4.111563 8.130858 8.158819 4.672971 2.142719 4.572885 10.551263 10.584756 6.033917 9.396903 9.472207 3.845421 1.100105 5.982558 5.720711 11.920356 11.982542 6.792383 3.764863 5.097388 4.063512 5.362214 9.606493 6.531260 9.721544 4.377142 1.790923 1.795250 0.000000 4.720474 5.342397 5.571834 7.298051 4.856625 3.240511 2.866166 2.909585 6.501631 7.576806 3.126216 4.221557 2.180953 8.361174 9.230986 5.977712 6.957239 8.884315 4.406495 5.373663 1.104599 4.125546 9.137010 10.721336 4.913301 3.982669 2.534605 3.911819 2.462136 6.420785 4.344781 9.738713 6.417338 5.692867 5.383475 6.270200 0.000000 5.151817 5.158926 5.449849 7.132635 4.820306 3.136755 2.948089 3.122685 6.304279 7.389282 4.051100 4.251601 2.172402 8.151059 9.025508 5.818787 6.749026 8.689715 4.318590 5.430283 1.106402 4.957269 8.924890 10.513522 6.065363 3.942980 2.434778 4.884011 3.800836 6.211220 4.162508 9.550253 6.307282 5.472389 5.729864 6.322630 1.778371 0.000000 6.340258 3.900499 4.738735 6.059813 4.757896 2.493572 3.464548 4.110137 4.935986 6.127840 4.678207 4.580504 2.150966 6.690101 7.619337 4.794287 5.282516 7.377629 3.863312 5.987225 1.100687 5.827802 7.446520 9.098766 6.680429 5.095854 3.763714 5.302237 4.092250 4.714236 2.872405 8.296483 5.710696 6.321073 6.280959 6.718056 1.792351 1.788808 0.000000 14.358366 5.770143 7.998812 6.267809 10.082066 8.272307 10.658023 11.861080 4.470154 4.873615 12.315482 10.951089 9.325316 2.186768 2.895254 6.637358 3.273539 4.229422 8.740431 12.405108 9.164093 13.663473 1.107585 2.935651 14.256288 12.748828 11.777883 12.525115 11.606199 3.503730 6.282903 4.999991 8.628088 12.985020 12.951610 12.533518 9.745278 9.696527 8.126583 0.000000 13.227951 5.140355 7.545219 6.204581 9.441551 7.394830 9.702681 10.805566 4.026766 4.874145 11.348831 10.165310 8.313536 2.178000 3.486534 6.256586 2.624200 4.654159 8.071523 11.659477 7.962662 12.625313 1.103623 4.054954 13.285424 11.697889 10.589392 11.693547 10.649783 2.358005 5.427218 5.626673 8.314073 12.137480 12.215542 11.916903 8.579114 8.365909 6.896777 1.785008 0.000000 14.455879 5.781797 8.006412 6.268263 10.092830 8.293302 10.683457 11.896167 4.478378 4.873065 12.557763 10.967439 9.352237 2.186492 2.882091 6.644126 3.284799 4.220068 8.753874 12.414911 9.194682 13.895871 1.107370 2.908926 14.648822 12.706612 11.737875 12.838091 11.948316 3.521704 6.299509 4.986081 8.630391 12.866351 13.075640 12.550137 9.923310 9.552295 8.184776 1.775604 1.785173 0.000000 15.424070 6.131932 7.475907 5.101986 9.800662 8.823983 11.214758 12.657740 4.846114 4.031063 13.273488 10.997379 10.148032 3.483618 2.175096 6.181659 4.653739 2.622278 8.677465 12.234478 10.561369 14.768910 4.054182 1.103194 15.531020 13.331812 12.836696 13.229460 12.809443 5.621112 7.073059 2.370180 7.655074 12.828460 12.947644 12.020711 11.319557 11.116590 9.745343 3.998424 5.141205 3.973095 0.000000 15.388868 6.226145 7.974546 5.773523 10.254143 8.930390 11.359810 12.722990 4.851459 4.490865 13.222009 11.340777 10.171791 2.888665 2.187955 6.609879 4.227145 3.280656 9.023946 12.678069 10.361747 14.674498 2.922748 1.107533 15.324551 13.508655 12.818682 13.253551 12.626908 4.987079 7.035229 3.526565 8.335718 13.308979 13.300226 12.589815 11.021920 10.954932 9.436859 2.483667 3.990236 3.026076 1.784935 0.000000 15.459603 6.226240 7.972836 5.771793 10.252146 8.934735 11.366743 12.737196 4.851762 4.489832 13.429394 11.341759 10.179369 2.890094 2.188162 6.608889 4.228221 3.279261 9.024321 12.673176 10.369857 14.871435 2.925680 1.107595 15.670633 13.450534 12.762309 13.532375 12.923390 4.988133 7.036428 3.524024 8.330876 13.178016 13.405904 12.593699 11.160197 10.807725 9.468369 3.061390 3.985408 2.460245 1.784868 1.776483 0.000000 2.590694 10.639657 9.843972 12.042573 8.000959 8.095199 6.033791 4.742103 11.930068 12.716080 3.517143 6.761773 6.863218 13.979613 14.668090 10.780368 12.604949 14.079962 8.536276 6.533328 6.757676 2.168238 14.849696 16.157946 1.101151 4.819654 4.918664 3.760715 3.818214 12.183867 9.783458 14.746733 10.260966 6.654373 5.639257 7.431111 5.892745 6.919182 7.671319 15.336912 14.338196 15.705024 16.607215 16.416489 16.740716 0.000000 3.031829 9.504919 9.056433 11.091094 7.521576 7.136071 5.440082 4.324475 10.716440 11.610831 3.007141 6.402130 5.937013 12.625249 13.403644 9.818899 11.264336 12.935052 7.784528 6.578453 5.582108 2.160781 13.399911 14.873548 1.107981 4.803876 4.346498 3.499626 2.774958 10.770661 8.613424 13.673446 9.607716 6.846733 5.815562 7.517894 4.584225 5.864097 6.360818 13.847999 12.838382 14.283788 15.393256 15.064642 15.445938 1.790129 0.000000 3.262007 9.472326 8.628151 10.746973 6.916794 7.061747 5.227422 4.272955 10.734559 11.439362 2.761810 5.827788 5.989355 12.793420 13.401704 9.543612 11.461959 12.774136 7.410798 5.730225 6.075419 2.188482 13.718882 14.865584 1.104875 4.580346 4.723582 2.641669 2.838295 11.126715 8.692369 13.398948 9.015462 6.139990 4.793015 6.525049 5.208808 6.510779 6.899739 14.132786 13.285285 14.622681 15.269883 15.082473 15.523764 1.808260 1.779414 0.000000 C19H23N5O 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 0 314.23619999999977 AuxInfo=1/0/N:23,24,25,20,21,11,8,17,18,14,15,22,12,13,7,9,10,19,16,5,6,2,4,3,1/E:(4,5)(13,14)(20,21)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,23.2,25.1/rA:48O1NNN2N2N2C3CC3C3CC3C3C3C3C3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2;s4s9;s8;s5s7;s6s7;;s14;s2s3s4;s9s14;s10s15;s3s5s6;s12;s13;s1s11;s14;s15;s22;s8;s8;s11;s11;s17;s2;s18;s3;s20;s20;s20;s21;s21;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5862358 0.0713066 0.0654228 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= 19306 NPrTT= 98497 LenC2= 14591 LenP2D= 44667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 3.76D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 275 277 277 277 277 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1084.90706867091 -1085.07191165841 -0.164842987498 -1085.22001893519 -0.148107276782 -1083.28904438565 1.930974549543 -1085.16932565427 -1.880281268623 -1085.40305364049 -0.233727986216 -1085.42047947525 -0.017425834760 -1085.42677007318 -0.006290597930 -1085.42725695306 -0.000486879886 -1085.42733527430 -0.000078321243 -1085.42733789696 -0.000002622660 -1085.42743652490 -0.000098627937 -1085.42744581494 -0.000009290043 -1085.42744197333 0.000003841611 -1085.42744641753 -0.000004444200 -1085.42744655116 -0.000000133627 -1085.42744655319 -0.000000002028 -1085.42744655328 -0.000000000092 -1085.42744655339 -0.000000000107 -1085.42744655340 -0.000000000015 -1085.42744655 20 1.080175434921e+03 -6.524026705693e+03 2.359076532455e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285538 IEndB= 285538 NGot= 939524096 MDV= 939343111 LenX= 939343111 LenY= 939255054 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523316 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= 620000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 1.02D+03 2.40D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 1.94D+02 2.51D+00. 144 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 6.68D-01 9.53D-02. 144 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 4.26D-04 1.49D-03. 94 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 5.57D-08 3.40D-05. 15 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 5.04D-12 2.19D-07. 2 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 2.26D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 687 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 469.188 -19.518 238.976 15.237 11.526 143.888 727.946 -26.373 481.290 52.281 41.595 253.496 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6028.900S 2018-04-10T13:21:17.000+02:00 -18.77113 -14.04981 -14.03193 -14.01670 -14.01073 -13.97509 -10.01670 -10.00732 -9.99400 -9.97280 -9.97026 -9.93036 -9.92936 -9.92899 -9.91972 -9.91454 -9.91319 -9.91248 -9.90550 -9.90051 -9.89719 -9.89493 -9.88546 -9.88374 -9.88027 -0.96679 -0.95081 -0.92338 -0.86116 -0.83385 -0.79496 -0.76643 -0.75860 -0.72226 -0.69364 -0.68914 -0.68119 -0.67726 -0.65180 -0.63168 -0.61853 -0.59998 -0.57189 -0.56855 -0.54576 -0.53581 -0.52153 -0.49976 -0.49307 -0.48965 -0.47157 -0.44506 -0.43923 -0.43528 -0.42515 -0.41742 -0.40763 -0.40353 -0.39900 -0.39561 -0.39154 -0.38872 -0.37988 -0.37737 -0.37513 -0.37110 -0.36504 -0.36254 -0.35877 -0.34932 -0.34400 -0.34248 -0.34053 -0.33164 -0.33121 -0.32770 -0.31642 -0.30774 -0.29967 -0.29319 -0.28059 -0.27111 -0.26784 -0.25659 -0.22593 -0.21662 -0.21341 -0.21286 -0.18540 -0.16989 -0.08000 -0.07671 -0.06192 -0.01996 0.00011 0.03228 0.05132 0.06139 0.06958 0.07334 0.07568 0.08853 0.09573 0.09860 0.10384 0.10912 0.11393 0.12348 0.12382 0.12595 0.12820 0.13227 0.13471 0.13800 0.14255 0.14697 0.14958 0.15029 0.15474 0.15819 0.15836 0.16143 0.17307 0.17376 0.17744 0.17816 0.18332 0.19041 0.19174 0.19921 0.20853 0.21968 0.22254 0.22609 0.23225 0.23489 0.23898 0.24222 0.24426 0.24675 0.24938 0.25187 0.26486 0.26620 0.26877 0.27509 0.28286 0.28609 0.29256 0.29399 0.29912 0.30333 0.31124 0.31718 0.32019 0.32700 0.32904 0.34047 0.34205 0.35241 0.35690 0.36003 0.36158 0.36577 0.37776 0.37910 0.38344 0.38651 0.39076 0.39502 0.40036 0.40519 0.40697 0.41659 0.41867 0.42432 0.42941 0.43370 0.44445 0.44976 0.45840 0.46286 0.46527 0.46938 0.47399 0.47852 0.48394 0.49537 0.49761 0.51428 0.51662 0.52660 0.53652 0.54705 0.55126 0.56828 0.56934 0.59186 0.59721 0.61940 0.62307 0.64034 0.64641 0.64858 0.66213 0.66734 0.67503 0.68176 0.69813 0.70750 0.73171 0.73628 0.74678 0.75490 0.76934 0.78052 0.80748 0.82152 0.82428 0.85013 0.85708 0.86532 0.87374 0.87977 0.88399 0.89851 0.90609 0.91918 0.95290 0.95912 0.98059 1.00251 1.00744 1.01633 1.01652 1.03811 1.03863 1.05641 1.05970 1.06662 1.07129 1.08483 1.09184 1.09683 1.10235 1.11232 1.11874 1.13714 1.14684 1.15164 1.16450 1.16658 1.17581 1.20409 1.21146 1.22459 1.23885 1.24920 1.26395 1.30615 1.31350 1.34697 1.37124 1.38288 1.41523 1.43502 1.45676 1.46925 1.51473 1.51713 1.61574 22.33048 22.37608 22.42614 22.46075 22.48212 22.55623 22.56930 22.59879 22.60305 22.61577 22.61955 22.63751 22.63849 22.66005 22.66457 22.69647 22.72514 22.72854 22.81457 31.45816 31.51041 31.53390 31.54231 31.58468 41.50712 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 O N N N N 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 H H H H H H -0.208815 -0.461917 -0.342762 -0.089028 -0.073896 -0.172869 0.239929 -0.542132 0.335511 0.003063 -0.523205 0.084910 0.139393 0.389767 0.360780 0.067028 -0.587530 -0.565989 -0.022947 -0.791304 -0.787811 0.239574 -0.826148 -0.827288 -0.766800 0.247312 0.235432 0.250429 0.240768 0.235713 0.368457 0.249897 0.359797 0.244089 0.225340 0.262337 0.231152 0.249911 0.244826 0.223689 0.226723 0.223360 0.233625 0.220402 0.220800 0.260403 0.241721 0.234302 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 O N N N N N C C C C C C C C C C C C C C C C C C C -0.208815 -0.093459 0.017035 -0.089028 -0.073896 -0.172869 0.239929 -0.059389 0.335511 0.003063 -0.032008 0.084910 0.139393 0.389767 0.360780 0.067028 -0.351817 -0.316093 -0.022947 -0.059537 -0.061921 0.239574 -0.152376 -0.152462 -0.030375 0.00000 -1.43805997e+00 -1.39011158e+00 6.14239943e-01 4.69187930e+02 -1.95181765e+01 2.38976032e+02 1.52370882e+01 1.15259042e+01 1.43887753e+02 -10.4318 -1.5095 -0.0014 -0.0004 0.0007 1.7656 16.5765 19.3297 28.9126 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3916 18.9913 28.8923 42.0693 53.2462 59.5073 84.7270 103.0249 107.9513 112.6400 114.3561 117.9600 124.3939 148.9759 162.5424 166.2173 186.4014 206.4445 232.3234 236.5995 274.8971 298.4167 304.2869 312.6587 327.0049 332.7110 362.4163 393.3852 433.1659 438.3682 439.7952 460.3797 474.6887 501.7749 529.6671 543.8262 551.5710 569.2382 571.4495 637.6161 651.6005 672.2105 683.3502 701.6182 720.4534 726.5320 755.9549 764.9655 768.1228 779.5925 788.7948 829.4125 846.1461 855.1328 861.1062 885.4934 890.7315 918.8255 946.8202 956.4836 990.5385 1000.8373 1002.8076 1009.0110 1028.8549 1031.4195 1040.3755 1050.9877 1051.1569 1058.0353 1080.1673 1095.3125 1161.6781 1166.4227 1169.6067 1183.7443 1197.3397 1236.2690 1246.9101 1257.0946 1272.2508 1284.7634 1302.7864 1309.8238 1343.0243 1370.3854 1374.4387 1386.2673 1389.7070 1391.5148 1393.5011 1401.9901 1404.3134 1426.8538 1432.2762 1436.8600 1442.9531 1450.0617 1455.8627 1460.1111 1461.9912 1462.6041 1467.4944 1469.2180 1474.9709 1477.1875 1481.1586 1489.4256 1490.0882 1518.0153 1555.1630 1577.3721 1601.3053 1634.7033 1652.8132 2964.3357 2965.4218 2966.4822 2981.5402 2985.3894 2987.3640 3010.6681 3020.2841 3034.0630 3037.1766 3061.6098 3065.9114 3067.3689 3074.9132 3077.5891 3081.5522 3116.1948 3121.1844 3122.2265 3132.4357 3148.7815 3395.2733 3558.1888 5.1367 5.9921 3.6375 4.0530 3.9901 4.1671 1.0759 1.7571 1.9675 1.1255 1.1100 1.5592 3.0478 3.0917 5.1319 1.2086 4.6412 3.6271 4.4766 4.7366 4.2742 2.5438 3.2012 2.2883 4.3467 3.7142 3.6895 5.3490 3.6906 3.2979 3.5584 2.2716 4.4576 4.1831 4.2812 4.6204 4.6315 3.5467 4.3049 2.3544 3.8628 2.7781 5.5166 2.4524 2.3367 2.2720 3.6407 4.9312 3.4648 4.7615 5.2377 1.1805 3.1309 3.1890 1.4129 1.4531 1.7844 2.8494 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