Gaussian 09 GINC-KIMIK2064 CBGUSER 000065695 EM64L-G09RevD.01 29-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 312.2401999999998 0 1 AuxInfo=1/0/N:9,13,14,25,24,22,23,20,21,18,19,16,17,11,6,15,12,10,7,8,4,5,2,3,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.2,25.1/rA:47O1NNNN2CC3C3CC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s2;s3s4;s1s4s6;s6;s5;s7s10;s3;s2;s2;s10;s12;s12;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s6;s4;s9;s9;s9;s11;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22506.inp" -scrdir="/scratch/" chk=000065695.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000065695 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 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 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 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 (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 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 9 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 8 6 13 14 5 7 12 7 8 27 10 8 9 26 11 28 29 30 11 15 31 16 17 32 33 34 35 36 37 18 19 20 38 21 39 22 40 23 41 24 42 24 43 25 44 25 45 46 47 1.2275 1.461 1.4629 1.4629 1.3439 1.3492 1.3956 1.3972 1.3925 1.0141 1.3356 1.5276 1.5242 1.098 1.3562 1.0965 1.0947 1.0967 1.4078 1.4395 1.0809 1.3886 1.3885 1.0946 1.0963 1.0968 1.0948 1.0968 1.0965 1.3931 1.3931 1.3949 1.0844 1.3949 1.0868 1.3949 1.087 1.3949 1.0873 1.3948 1.0861 1.395 1.086 1.3948 1.0861 1.395 1.086 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 13 5 5 7 7 7 8 3 2 2 2 8 8 9 3 3 4 1 1 4 6 6 6 28 28 29 5 5 11 7 7 10 3 3 16 2 2 2 32 32 33 2 2 2 35 35 36 10 10 18 12 12 20 12 12 21 15 15 22 15 15 23 16 16 24 17 17 24 18 18 25 19 19 25 20 20 21 22 22 23 2 2 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 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 13 14 14 7 12 12 8 27 27 10 8 9 26 9 26 26 4 11 11 4 6 6 28 29 30 29 30 30 11 15 15 10 31 31 16 17 17 32 33 34 33 34 34 35 36 37 36 37 37 18 19 19 20 38 38 21 39 39 22 40 40 23 41 41 24 42 42 24 43 43 25 44 44 25 45 45 21 46 46 23 47 47 110.5105 110.519 110.3984 112.8699 119.6276 127.5025 126.1099 116.1282 117.6136 103.1282 106.7225 109.5604 110.6161 111.8121 110.2572 107.8919 122.9178 107.6873 129.3949 127.6207 121.3709 111.0032 112.0133 112.4979 109.9327 108.7737 106.5807 106.739 112.7097 120.6044 126.686 103.6049 127.5424 128.8483 119.5306 119.5556 120.9136 112.0777 112.4309 110.3491 109.107 104.8916 107.6221 112.6004 110.2468 112.2654 104.9264 108.8307 107.6005 119.8706 119.869 120.2604 119.5472 124.1084 115.9608 119.54 122.1797 118.2765 119.873 121.8555 118.2685 119.8681 121.8226 118.3072 119.995 120.05 119.9363 119.9974 120.0283 119.9742 119.9971 120.0262 119.9766 119.9982 120.0303 119.9714 120.0068 119.9909 120.0014 120.0032 120.0021 119.9946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 D113 13 13 13 14 14 14 6 6 6 14 14 14 6 6 6 13 13 13 7 12 5 5 12 12 5 5 7 7 8 8 27 27 7 7 27 27 3 3 2 2 9 9 26 26 2 2 2 8 8 8 26 26 26 3 3 4 4 5 5 15 15 5 5 11 11 3 3 17 17 3 3 16 16 10 10 19 19 10 10 18 18 12 12 38 38 12 12 39 39 15 15 40 40 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 44 19 19 45 45 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 6 6 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 5 5 7 7 7 7 12 12 12 12 7 7 7 7 8 8 8 8 10 10 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 8 9 26 8 9 26 32 33 34 32 33 34 35 36 37 35 36 37 10 10 4 11 4 11 16 17 16 17 3 11 3 11 1 6 1 6 11 15 1 4 1 4 1 4 28 29 30 28 29 30 28 29 30 10 31 10 31 7 31 7 31 18 19 18 19 20 38 20 38 21 39 21 39 22 40 22 40 23 41 23 41 24 42 24 42 24 43 24 43 25 44 25 44 25 45 25 45 21 46 21 46 20 46 20 46 23 47 23 47 22 47 22 47 -179.998 -58.7675 60.0492 57.4983 178.7288 -62.4545 69.4045 -53.9338 -174.0941 -168.0212 68.6405 -51.5198 -67.5346 175.6627 55.7105 169.8962 53.0935 -66.8588 0.0164 -179.9637 -179.9846 -0.0262 -0.0064 179.9521 149.9748 -30.1906 -30.0021 149.8325 149.9489 -29.9999 -25.4949 154.5563 -0.8203 -179.9948 174.563 -4.6115 -0.0008 -179.9606 60.8522 -119.9136 -58.9352 120.299 -178.964 0.2702 -48.0275 74.8731 -166.324 70.0786 -167.0208 -48.2179 -168.5159 -45.6153 73.1876 0.0231 179.2988 179.978 -0.7463 -0.0141 -179.2768 179.9427 0.68 -150.0446 29.96 30.0016 -149.9937 179.8506 -7.5555 0.0183 172.6122 -179.8403 -0.5659 -0.008 179.2664 -179.9843 0.6644 0.0111 -179.3403 179.9906 0.5168 -0.0048 -179.4785 -0.0183 178.405 -173.2009 5.2224 -0.0023 179.913 -179.3049 0.6103 -0.0125 -179.8621 179.362 -0.4876 -0.0001 -179.8862 179.492 -0.3941 0.0083 179.6706 -178.4169 1.2455 0.0021 -179.6602 -179.9132 0.4245 0.0077 -179.9859 179.8573 -0.1362 -0.0014 179.9922 179.8848 -0.1217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 282 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 15718 LenP2D= 48285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.99D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00396 0.00411 0.00478 0.00839 0.00865 0.00926 0.01472 0.01823 0.01872 0.01949 0.01991 0.02085 0.02123 0.02156 0.02156 0.02156 0.02156 0.02157 0.02158 0.02161 0.02161 0.02162 0.02166 0.02168 0.02175 0.02180 0.02197 0.02205 0.02231 0.02304 0.02346 0.02406 0.02941 0.03454 0.03649 0.04830 0.05423 0.05572 0.05811 0.06421 0.07019 0.07058 0.07543 0.07554 0.14786 0.15380 0.15981 0.15993 0.15996 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16010 0.16013 0.16024 0.16039 0.16046 0.16097 0.16141 0.17320 0.18205 0.18824 0.21511 0.21996 0.21998 0.21999 0.22006 0.22546 0.23464 0.23513 0.23857 0.24421 0.24925 0.24962 0.25001 0.25441 0.25613 0.29934 0.30399 0.30808 0.33594 0.34016 0.34034 0.34055 0.34075 0.34094 0.34195 0.34288 0.34370 0.34502 0.34977 0.35129 0.35164 0.35197 0.35261 0.35268 0.35274 0.35276 0.35277 0.35474 0.35821 0.36003 0.36407 0.37098 0.37520 0.40385 0.42173 0.42229 0.42451 0.42592 0.43374 0.45320 0.45925 0.46449 0.46474 0.46482 0.46506 0.46618 0.46754 0.46852 0.47216 0.47987 0.49163 0.50294 0.53946 0.57059 0.58690 0.90393 RFO step: Lambda=-1.30009656D-07. 1 2 3 0.00159719 0.00000116 0.00000000 0.00000077 0.00000024 0.00000024 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 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 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 D112 D113 2.38145 2.80053 2.79073 2.79269 2.65102 2.65039 2.70201 2.65320 2.65132 1.93533 2.59239 2.92828 2.92240 2.13503 2.64461 2.08364 2.08377 2.08764 2.71444 2.78795 2.04912 2.68166 2.67710 2.08185 2.11794 2.08618 2.08497 2.08557 2.11896 2.68529 2.68848 2.66999 2.07057 2.66365 2.06572 2.66659 2.07009 2.66268 2.06856 2.67037 2.07012 2.67531 2.06989 2.67223 2.07074 2.67568 2.07106 2.06926 2.07067 1.98741 1.96490 1.95438 1.94237 2.08328 2.25618 2.18200 2.05196 2.04707 1.82489 1.91714 1.96508 1.92672 1.87641 1.88642 1.88972 2.12099 1.86848 2.29184 2.14401 2.15677 1.98155 1.90501 1.95100 1.92457 1.91219 1.89077 1.87926 1.94759 2.09933 2.23627 1.84108 2.18304 2.25902 2.10728 2.07635 2.09923 1.93257 1.98115 1.89726 1.89118 1.87572 1.88253 1.92191 1.90620 1.98000 1.87687 1.89195 1.88383 2.10935 2.10091 2.07292 2.08649 2.10048 2.09386 2.08656 2.07363 2.12296 2.10446 2.09309 2.08563 2.10383 2.07073 2.10862 2.10192 2.08458 2.09634 2.10459 2.08451 2.09408 2.09941 2.08897 2.09480 2.10028 2.08970 2.09321 2.08693 2.09776 2.09838 2.08547 2.09832 2.09940 -3.06454 -0.97405 1.14007 0.96983 3.06032 -1.10874 1.08579 -1.04579 -3.14068 -2.94325 1.20835 -0.88654 -1.03551 -3.09278 1.08833 2.98181 0.92454 -1.17753 0.02621 3.11693 3.05808 -0.02473 -0.02623 -3.10904 2.46041 -0.65378 -0.74242 2.42657 3.11576 -0.10068 -0.09864 2.96811 -0.02010 -3.11886 -3.08908 0.09535 -0.01792 3.12112 1.10166 -2.08313 -1.04208 2.05632 -3.07840 0.02000 -0.95432 1.16385 -3.02941 1.15960 -3.00542 -0.91549 -3.08943 -0.97126 1.11866 0.01256 -3.13766 -3.06231 0.07065 0.00356 -3.12888 -3.13523 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0.00017 0.00003 -0.00004 0.00012 -0.00003 -0.00003 -0.00005 0.00012 0.00009 -0.00019 0.00010 0.00000 -0.00008 0.00011 -0.00007 -0.00005 -0.00006 0.00009 -0.00001 -0.00009 0.00009 0.00000 -0.00004 -0.00010 0.00014 0.00004 0.00005 -0.00008 0.00002 0.00004 -0.00001 -0.00004 -0.00004 0.00002 0.00002 0.00001 0.00003 -0.00008 0.00000 0.00001 0.00004 -0.00001 -0.00003 0.00005 0.00009 -0.00014 0.00006 0.00008 -0.00014 0.00003 0.00006 -0.00009 0.00002 0.00004 -0.00006 0.00002 -0.00003 0.00001 0.00002 -0.00004 0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00007 0.00003 0.00004 -0.00003 0.00002 0.00002 0.00033 0.00028 0.00027 0.00008 0.00003 0.00002 -0.00041 -0.00040 -0.00045 -0.00011 -0.00011 -0.00015 0.00038 0.00046 0.00042 0.00021 0.00029 0.00025 -0.00025 -0.00006 0.00032 -0.00007 0.00011 -0.00028 0.00031 0.00021 0.00052 0.00042 -0.00041 0.00011 -0.00018 0.00033 0.00018 -0.00013 -0.00004 -0.00035 0.00048 0.00025 0.00020 0.00052 0.00025 0.00057 0.00034 0.00066 -0.00054 -0.00058 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0.00045 0.00002 0.00044 0.00030 0.00072 -0.00103 -0.00111 -0.00128 -0.00102 -0.00110 -0.00127 -0.00122 -0.00130 -0.00148 0.00052 0.00065 -0.00002 0.00011 -0.00064 -0.00078 -0.00045 -0.00059 -0.00101 -0.00104 -0.00122 -0.00125 0.00005 0.00009 0.00010 0.00014 -0.00006 -0.00013 -0.00011 -0.00018 -0.00009 -0.00025 -0.00006 -0.00021 0.00005 0.00006 0.00002 0.00003 -0.00004 0.00004 -0.00009 -0.00001 0.00006 0.00002 0.00013 0.00009 0.00004 0.00003 0.00020 0.00018 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00005 -0.00009 -0.00014 0.00000 0.00005 0.00004 0.00009 0.00001 0.00004 0.00003 0.00005 -0.00005 -0.00007 -0.00002 -0.00004 2.38145 2.80022 2.79057 2.79263 2.65111 2.65037 2.70195 2.65337 2.65127 1.93537 2.59234 2.92840 2.92249 2.13508 2.64462 2.08364 2.08382 2.08770 2.71456 2.78803 2.04916 2.68170 2.67715 2.08193 2.11798 2.08623 2.08501 2.08564 2.11900 2.68527 2.68852 2.67004 2.07061 2.66369 2.06573 2.66667 2.07011 2.66273 2.06857 2.67043 2.07014 2.67537 2.06991 2.67228 2.07076 2.67575 2.07108 2.06928 2.07069 1.98749 1.96510 1.95438 1.94225 2.08325 2.25634 2.18190 2.05186 2.04720 1.82499 1.91721 1.96514 1.92692 1.87625 1.88638 1.88957 2.12100 1.86858 2.29176 2.14405 2.15680 1.98150 1.90513 1.95094 1.92447 1.91210 1.89097 1.87921 1.94755 2.09940 2.23623 1.84104 2.18289 2.25922 2.10731 2.07643 2.09912 1.93268 1.98117 1.89729 1.89116 1.87556 1.88253 1.92200 1.90627 1.98003 1.87666 1.89201 1.88378 2.10939 2.10091 2.07288 2.08654 2.10059 2.09370 2.08664 2.07369 2.12281 2.10450 2.09319 2.08550 2.10386 2.07080 2.10851 2.10196 2.08458 2.09632 2.10460 2.08451 2.09408 2.09941 2.08896 2.09481 2.10029 2.08969 2.09320 2.08687 2.09779 2.09842 2.08543 2.09833 2.09942 -3.06439 -0.97403 1.14009 0.96972 3.06009 -1.10898 1.08515 -1.04651 -3.14143 -2.94354 1.20799 -0.88693 -1.03501 -3.09211 1.08899 2.98202 0.92492 -1.17716 0.02607 3.11704 3.05830 -0.02498 -0.02628 -3.10956 2.46130 -0.65294 -0.74125 2.42770 3.11455 -0.10128 -0.10087 2.96649 -0.02030 -3.11948 -3.08825 0.09576 -0.01744 3.12143 1.10168 -2.08268 -1.04206 2.05676 -3.07810 0.02072 -0.95535 1.16274 -3.03069 1.15858 -3.00651 -0.91676 -3.09066 -0.97257 1.11719 0.01309 -3.13701 -3.06233 0.07076 0.00291 -3.12967 -3.13568 0.01492 3.11145 -0.02899 -0.03336 3.10938 3.13109 -0.08416 -0.03821 3.02973 3.13978 0.00802 0.02541 -3.10634 -3.13903 0.00146 0.00143 -3.14126 3.13908 -0.00654 -0.00139 3.13617 0.02069 3.13450 -3.04754 0.06626 0.00505 -3.14093 3.13652 -0.00946 -0.00033 3.14143 -3.14082 0.00094 0.00023 3.14010 -3.13724 0.00264 0.00940 3.13459 -3.10421 0.02098 -0.02243 3.13557 3.12358 -0.00161 -0.00085 -3.14118 3.14058 0.00025 0.00089 3.14122 -3.13898 0.00135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000016 0.006371 0.001597 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.391433e-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 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 9 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 8 6 13 14 5 7 12 7 8 27 10 8 9 26 11 28 29 30 11 15 31 16 17 32 33 34 35 36 37 18 19 20 38 21 39 22 40 23 41 24 42 24 43 25 44 25 45 46 47 1.2602 1.482 1.4768 1.4778 1.4029 1.4025 1.4298 1.404 1.403 1.0241 1.3718 1.5496 1.5465 1.1298 1.3995 1.1026 1.1027 1.1047 1.4364 1.4753 1.0843 1.4191 1.4167 1.1017 1.1208 1.104 1.1033 1.1036 1.1213 1.421 1.4227 1.4129 1.0957 1.4095 1.0931 1.4111 1.0954 1.409 1.0946 1.4131 1.0955 1.4157 1.0953 1.4141 1.0958 1.4159 1.096 1.095 1.0958 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 13 5 5 7 7 7 8 3 2 2 2 8 8 9 3 3 4 1 1 4 6 6 6 28 28 29 5 5 11 7 7 10 3 3 16 2 2 2 32 32 33 2 2 2 35 35 36 10 10 18 12 12 20 12 12 21 15 15 22 15 15 23 16 16 24 17 17 24 18 18 25 19 19 25 20 20 21 22 22 23 2 2 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 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 13 14 14 7 12 12 8 27 27 10 8 9 26 9 26 26 4 11 11 4 6 6 28 29 30 29 30 30 11 15 15 10 31 31 16 17 17 32 33 34 33 34 34 35 36 37 36 37 37 18 19 19 20 38 38 21 39 39 22 40 40 23 41 41 24 42 42 24 43 43 25 44 44 25 45 45 21 46 46 23 47 47 113.8705 112.5804 111.9775 111.2894 119.3634 129.2694 125.0192 117.5686 117.2882 104.5583 109.8442 112.5909 110.3928 107.5105 108.0839 108.273 121.5241 107.0558 131.3126 122.8426 123.5741 113.5347 109.1491 111.7842 110.2699 109.5607 108.3332 107.6737 111.5885 120.2828 128.1286 105.4863 125.079 129.4324 120.7381 118.9663 120.2768 110.7281 113.5115 108.7048 108.3567 107.4706 107.8611 110.1176 109.2172 113.4456 107.5368 108.4007 107.9354 120.8571 120.3733 118.7695 119.5468 120.3489 119.9694 119.5508 118.81 121.6366 120.5768 119.9255 119.4977 120.5406 118.6439 120.815 120.4312 119.4379 120.1115 120.5841 119.4337 119.9817 120.2873 119.6894 120.0232 120.3372 119.7308 119.9319 119.5725 120.1928 120.2281 119.4884 120.2248 120.2867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D111 D112 13 13 13 14 14 14 6 6 6 14 14 14 6 6 6 13 13 13 7 12 5 5 12 12 5 5 7 7 8 8 27 27 7 7 27 27 3 3 2 2 9 9 26 26 2 2 2 8 8 8 26 26 26 3 3 4 4 5 5 15 15 5 5 11 11 3 3 17 17 3 3 16 16 10 10 19 19 10 10 18 18 12 12 38 38 12 12 39 39 15 15 40 40 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 44 19 19 45 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 6 6 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 5 5 7 7 7 7 12 12 12 12 7 7 7 7 8 8 8 8 10 10 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 8 9 26 8 9 26 32 33 34 32 33 34 35 36 37 35 36 37 10 10 4 11 4 11 16 17 16 17 3 11 3 11 1 6 1 6 11 15 1 4 1 4 1 4 28 29 30 28 29 30 28 29 30 10 31 10 31 7 31 7 31 18 19 18 19 20 38 20 38 21 39 21 39 22 40 22 40 23 41 23 41 24 42 24 42 24 43 24 43 25 44 25 44 25 45 25 45 21 46 21 46 20 46 20 46 23 47 23 47 22 47 22 -175.5853 -55.8089 65.3213 55.5671 175.3435 -63.5263 62.2113 -59.9194 -179.9477 -168.6361 69.2333 -50.795 -59.3302 -177.2033 62.3568 170.8452 52.9722 -67.4678 1.5019 178.5869 175.2151 -1.4169 -1.503 -178.135 140.9713 -37.4589 -42.5376 139.0322 178.5199 -5.7684 -5.6515 170.0602 -1.1519 -178.6977 -176.9911 5.4632 -1.0267 178.827 63.1203 -119.3545 -59.7067 117.8184 -176.3791 1.1461 -54.6784 66.6838 -173.5722 66.4402 -172.1976 -52.4537 -177.0114 -55.6492 64.0948 0.7199 -179.7749 -175.4572 4.048 0.2039 -179.2719 -179.6355 0.8888 178.331 -1.6012 -1.842 178.2258 179.3951 -4.8269 -2.1953 173.5827 179.8999 0.4675 1.4623 -177.9701 -179.8479 0.0977 0.0854 -179.969 179.8533 -0.3785 -0.0804 179.6878 1.1881 179.5909 -174.6061 3.7967 0.286 -179.9632 179.7018 -0.5474 -0.0212 179.9894 -179.9671 0.0436 0.0113 179.9145 -179.7519 0.1513 0.539 179.6021 -177.853 1.21 -1.285 179.6523 178.9655 -0.0972 -0.0491 -179.9782 179.9403 0.0111 0.054 179.9831 -179.849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.2401999999998 AuxInfo=1/0/N:9,13,14,25,24,22,23,20,21,18,19,16,17,11,6,15,12,10,7,8,4,5,2,3,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.2,25.1/rA:47O1NNNN2CC3C3CC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s2;s3s4;s1s4s6;s6;s5;s7s10;s3;s2;s2;s10;s12;s12;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s6;s4;s9;s9;s9;s11;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.884511 0.000000 4.229159 5.784711 0.000000 2.352172 3.383821 2.412717 0.000000 5.012846 6.870123 1.343932 3.568546 0.000000 2.406799 1.461045 4.777421 2.407767 5.959613 0.000000 2.969368 4.632385 1.349205 1.397156 2.244081 3.763449 0.000000 1.227536 2.398445 3.669124 1.392485 4.700075 1.527582 2.486803 0.000000 3.006542 2.439048 5.665404 3.503171 6.840722 1.524193 4.762972 2.527235 0.000000 4.447518 6.549547 2.098910 3.552258 1.335619 5.835414 2.172410 4.415257 6.768712 0.000000 3.117027 5.201199 2.184383 2.489279 2.284192 4.586958 1.356209 3.130366 5.578626 1.407784 0.000000 5.059392 6.183443 1.395575 2.958817 2.368161 5.026364 2.461829 4.264839 5.785825 3.432472 3.545847 0.000000 4.264373 1.462921 6.974340 4.596778 8.139797 2.402619 5.925558 3.721581 2.840644 7.925767 6.608465 7.171734 0.000000 3.307704 1.462927 5.525426 3.337116 6.504711 2.402749 4.378035 2.772688 3.747730 6.118936 4.814246 6.035393 2.402533 0.000000 5.477972 7.721133 3.482227 4.926594 2.411169 7.122412 3.578404 5.652201 8.034553 1.439514 2.544693 4.737700 9.137612 7.219371 0.000000 4.850420 5.661945 2.405436 2.842918 3.577735 4.352423 2.963712 3.926086 4.866646 4.464554 4.243027 1.388588 6.476507 5.796954 5.838696 0.000000 6.402686 7.405147 2.405685 4.250015 2.814019 6.303132 3.641554 5.599743 7.097530 4.079172 4.534564 1.388524 8.330502 7.125228 5.167354 2.416043 0.000000 5.451874 7.906572 4.510972 5.498024 3.619623 7.435110 4.288741 5.916856 8.249363 2.451585 3.036206 5.837402 9.363512 7.478228 1.393055 6.785673 6.430405 0.000000 6.784633 8.872021 4.150143 5.951938 2.879073 8.254125 4.570486 6.838720 9.219428 2.451598 3.733984 5.193687 10.253165 8.266894 1.393092 6.454586 5.256478 2.416034 0.000000 6.085155 6.527307 3.679029 4.099676 4.733634 5.212375 4.338204 5.092148 5.554522 5.754165 5.621467 2.405013 7.106932 6.728422 7.086202 1.394851 2.789880 8.097894 7.564284 0.000000 7.382189 8.085975 3.679166 5.175633 4.186392 6.924870 4.826698 6.470889 7.585700 5.460581 5.844635 2.404908 8.829433 7.901530 6.544145 2.789718 1.394897 7.802650 6.571731 2.416061 0.000000 6.747046 9.197980 5.806897 6.885427 4.785054 8.793717 5.667251 7.277710 9.596833 3.729320 4.411577 7.092189 10.658340 8.719755 2.412912 8.102800 7.549227 1.394922 2.789865 9.383005 8.909388 0.000000 7.863251 10.040013 5.531199 7.252999 4.252460 9.496258 5.883308 8.045103 10.442439 3.729268 4.917909 6.572466 11.447813 9.404900 2.412858 7.827553 6.578009 2.789766 1.394891 8.926474 7.853801 2.416070 0.000000 7.246558 7.698468 4.172476 5.114545 4.976895 6.455410 5.106432 6.257603 6.912338 6.168662 6.299045 2.776904 8.277269 7.725565 7.387907 2.415828 2.416051 8.543588 7.614509 1.394777 1.394955 9.741702 8.937961 0.000000 7.847002 10.185571 6.232339 7.654876 5.038561 9.735367 6.342479 8.235370 10.611033 4.225627 5.190863 7.406716 11.631323 9.607164 2.786113 8.559616 7.612510 2.415940 2.416082 9.751552 8.931797 1.394807 1.394985 9.917006 0.000000 3.287002 2.114211 4.600269 2.421928 5.878945 1.097975 3.808856 2.168065 2.134713 5.970192 4.852212 4.584250 2.664237 2.683775 7.337152 3.814887 5.751565 7.838214 8.345244 4.493372 6.222246 9.217010 9.651861 5.680699 10.040550 0.000000 3.211576 3.524499 2.625049 1.014119 3.920694 2.468784 2.056312 2.067977 3.566775 4.184800 3.311356 2.691735 4.498698 3.469096 5.603456 2.340470 3.887868 6.324458 6.485568 3.409240 4.610830 7.703494 7.836272 4.417316 8.369421 2.022260 0.000000 2.914571 2.633290 6.274747 4.105790 7.343987 2.185920 5.253956 2.885498 1.096473 7.099313 5.850078 6.570693 3.071822 4.019130 8.255981 5.748421 7.923979 8.286699 9.521166 6.529551 8.507631 9.579621 10.665455 7.893099 10.691533 3.061230 4.379946 0.000000 4.066561 2.847321 6.448351 4.313559 7.687998 2.190513 5.636860 3.483240 1.094667 7.713759 6.548028 6.389106 2.672503 4.180342 9.020685 5.338359 7.625471 9.296404 10.162834 5.790041 7.948176 10.653888 11.417742 7.131664 11.639358 2.415876 4.162540 1.781325 0.000000 3.154207 3.378688 5.251050 3.414233 6.407039 2.160010 4.523565 2.684273 1.096697 6.457663 5.408635 5.272582 3.896024 4.543131 7.734756 4.267402 6.585849 7.997518 8.890618 4.922781 7.028248 9.349528 10.124014 6.310722 10.328592 2.555102 3.477747 1.758210 1.758570 0.000000 2.755993 4.927096 3.235706 2.910153 3.326933 4.568806 2.189591 3.103500 5.561035 2.249293 1.080938 4.561993 6.380948 4.511246 2.962375 5.126427 5.590441 2.994390 4.248057 6.512658 6.883846 4.296068 5.247453 7.277834 5.266906 5.031597 3.839536 5.652468 6.570554 5.541305 0.000000 4.528759 2.131182 7.526155 5.142922 8.705547 2.760269 6.487082 4.125866 2.574806 8.499241 7.176634 7.685994 1.094570 3.363714 9.712213 6.861708 8.898853 9.867676 10.883705 7.435596 9.348431 11.165317 12.072628 8.685677 12.200477 3.156727 5.086240 2.603704 2.193868 3.642711 6.937237 0.000000 4.844051 2.136793 6.906585 4.649892 8.139751 2.644593 6.009374 4.057976 3.160206 8.089738 6.857844 6.910824 1.096285 2.759049 9.374641 6.149740 7.968070 9.752420 10.400344 6.606702 8.325705 11.078897 11.653303 7.706846 11.961848 2.434235 4.312552 3.696637 2.773544 4.084844 6.784459 1.784796 0.000000 4.916929 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7.859831 1.420993 7.104695 6.610689 0.000000 6.779022 9.217234 4.257564 6.136844 2.886961 8.473420 4.736078 6.991353 9.231820 2.514587 3.879660 5.282281 10.655822 8.782440 1.422681 6.483834 5.404828 2.447286 0.000000 6.642285 6.794616 3.761055 4.354489 4.827321 5.727661 4.530264 5.559031 6.448194 5.916780 5.820630 2.446942 7.472182 6.664684 7.251624 1.412898 2.830468 8.424289 7.589372 0.000000 7.535990 7.925245 3.741722 5.246347 4.287395 7.104444 4.928075 6.607673 8.136773 5.588253 5.954249 2.442011 8.790203 7.366025 6.689475 2.827481 1.409545 8.009345 6.688620 2.444531 0.000000 6.722642 9.484426 6.006276 7.054326 4.929226 8.952635 5.827109 7.406729 9.539464 3.813283 4.503063 7.324435 10.954731 9.170195 2.459767 8.401632 7.739947 1.411101 2.823713 9.688185 9.117779 0.000000 7.864970 10.413466 5.661673 7.452656 4.295835 9.723643 6.062562 8.209817 10.438031 3.808321 5.073532 6.684024 11.871612 9.969678 2.458997 7.882138 6.738541 2.822768 1.409031 8.970488 7.982083 2.444506 0.000000 7.620824 7.724442 4.258329 5.282764 5.087218 6.807590 5.265726 6.566059 7.687325 6.327899 6.467729 2.828593 8.416321 7.361187 7.554986 2.452686 2.453916 8.827571 7.685898 1.413100 1.415714 10.013928 9.022847 0.000000 7.848332 10.540489 6.413583 7.856413 5.149541 9.944065 6.528807 8.397960 10.583356 4.322437 5.332953 7.594102 12.014645 10.150331 2.847126 8.748964 7.802057 2.450218 2.450618 9.937786 9.112891 1.414086 1.415908 10.107854 0.000000 3.354426 2.153972 4.680350 2.469769 6.006216 1.129808 3.867591 2.182783 2.182588 6.114131 4.964458 4.700631 2.805012 2.768376 7.521919 4.117732 5.814443 8.013472 8.602119 4.822307 6.330906 9.418967 9.922094 5.899329 10.294547 0.000000 3.226023 3.575065 2.629116 1.024130 3.988266 2.545383 2.085912 2.082025 3.650014 4.300233 3.414611 2.701054 4.650493 3.522914 5.763653 2.485246 3.876323 6.489728 6.705815 3.550496 4.629925 7.894501 8.070875 4.499878 8.599984 2.079426 0.000000 2.807011 2.728901 6.335376 4.010820 7.364061 2.173939 5.097311 2.770560 1.102616 6.933519 5.541904 6.887033 3.237940 4.092275 8.054946 6.433817 8.192452 8.056272 9.360244 7.404184 8.969054 9.336272 10.479277 8.622429 10.476162 3.096174 4.385099 0.000000 4.075861 2.861313 6.677220 4.370435 7.904991 2.207525 5.669175 3.477968 1.102684 7.772287 6.473206 6.858134 2.740864 4.245493 9.056281 6.103371 8.106977 9.289390 10.256344 6.776072 8.619220 10.636508 11.487878 8.025520 11.667420 2.509088 4.322188 1.801613 0.000000 3.191649 3.465067 5.449526 3.372984 6.579133 2.189920 4.452172 2.670081 1.104732 6.411424 5.178985 5.783639 4.017119 4.640674 7.654600 5.090111 7.145081 7.923235 8.820759 5.988764 7.802516 9.255935 10.032284 7.304286 10.234399 2.543144 3.536270 1.789547 1.782136 0.000000 2.420595 5.201204 3.299912 2.955056 3.373657 4.577939 2.208747 3.035951 5.226677 2.284243 1.084348 4.667449 6.656257 5.125463 3.053241 5.328440 5.661968 3.017657 4.447511 6.721299 6.985510 4.379000 5.460785 7.446451 5.440697 5.119473 3.940746 5.123825 6.311545 5.075218 0.000000 4.614399 2.132190 7.652546 5.227280 8.852156 2.771186 6.561526 4.158636 2.646333 8.629299 7.269495 7.879538 1.101669 3.400550 9.869277 7.342641 8.964113 9.984626 11.130231 7.972581 9.485937 11.305330 12.325928 9.030647 12.413085 3.231798 5.188530 2.753156 2.182933 3.708808 6.983731 0.000000 5.075231 2.181192 7.149974 4.919164 8.438201 2.804508 6.292653 4.250639 3.365388 8.460989 7.237592 7.106558 1.120765 2.840934 9.804298 6.542144 8.011441 10.137952 10.944582 6.948821 8.348417 11.506446 12.220432 7.853698 12.483808 2.664402 4.569163 3.919841 2.938523 4.264263 7.190444 1.802079 0.000000 5.032477 2.108386 7.845770 5.543764 8.990612 3.416379 6.803729 4.588441 3.979326 8.773966 7.471569 8.066594 1.103958 2.615876 9.976721 7.746824 8.957950 10.086797 11.212133 8.339192 9.477895 11.378954 12.384626 9.187034 12.467995 3.787218 5.473087 4.060002 3.773662 5.051615 7.201341 1.778382 1.798279 0.000000 2.891147 2.126712 4.857144 3.017234 5.767431 2.717852 3.833816 2.506037 4.130216 5.476588 4.318000 5.398381 3.399737 1.103319 6.611754 5.647480 6.185884 6.812283 7.791689 6.582439 7.054648 8.103690 8.940155 7.229779 9.085254 3.144205 3.277738 4.274824 4.767069 4.776366 4.182977 4.224294 3.865896 3.598396 0.000000 4.263378 2.115576 6.525622 4.569294 7.500529 3.408215 5.554655 3.881438 4.630252 7.254746 6.088873 6.879952 2.640591 1.103636 8.369596 6.952303 7.586265 8.506052 9.543273 7.679000 8.263735 9.754892 10.668758 8.301926 10.771289 3.773772 4.615760 4.726632 4.922001 5.533018 5.884389 3.606590 3.135076 2.323206 1.780206 0.000000 4.181546 2.181730 5.353809 3.544665 6.492645 2.799935 4.624864 3.327807 4.258551 6.549521 5.508128 5.422749 2.826268 1.121307 7.837293 5.375219 6.090898 8.263348 8.885652 5.965168 6.623838 9.598395 10.136661 6.561374 10.464306 2.634304 3.254236 4.748713 4.538561 4.944726 5.614259 3.862381 2.765408 3.080500 1.804352 1.799309 0.000000 4.788121 5.523670 2.719837 2.720627 3.952053 4.223112 2.981409 3.822529 4.737248 4.661550 4.241295 2.187596 6.396005 5.691744 6.058546 1.095699 3.451031 7.025261 6.702889 2.177961 3.920285 8.353944 8.083000 3.442270 8.826689 3.591733 2.218088 5.583145 5.277565 4.125075 4.997803 6.729723 6.144127 7.351166 5.490158 6.788782 5.324778 0.000000 6.690551 7.680007 2.652180 4.706955 2.626570 6.958788 3.909340 6.052646 8.091713 3.864593 4.528516 2.166661 8.816311 6.979286 4.774599 3.440248 1.093131 6.094513 4.722017 3.923296 2.190470 7.122111 5.989441 3.453638 7.084304 6.486360 4.489155 8.711409 8.801528 7.807773 5.569326 9.539060 8.635681 9.412983 6.365272 7.826800 6.478686 4.341345 0.000000 4.576548 7.382373 4.760272 5.199854 4.106903 6.878145 4.161766 5.347820 7.444418 2.742565 2.762483 6.183163 8.842414 7.181409 2.184567 7.098139 6.888800 1.095445 3.443635 8.469726 8.292264 2.171050 3.918183 9.001961 3.438551 7.439743 6.130973 7.201029 8.542905 7.244382 2.323532 9.156049 9.441590 9.279795 6.146321 7.787802 7.701865 6.897492 6.483629 0.000000 7.095179 9.330029 3.917054 6.089140 2.522190 8.520516 4.702367 7.116315 9.327040 2.711420 4.147314 4.699626 10.725170 8.859689 2.171471 5.924426 4.637580 3.433855 1.094633 6.903412 5.834161 3.918266 2.182614 6.873468 3.447265 8.504522 6.506781 9.580857 10.299903 8.875333 4.917194 11.239324 10.902916 11.324062 7.929685 9.671875 8.826749 6.276563 3.937204 4.341960 0.000000 7.030902 6.946075 4.644588 4.855627 5.768669 5.833192 5.238590 5.901409 6.358964 6.781754 6.559751 3.437728 7.445497 6.994617 8.138365 2.172030 3.925716 9.258962 8.529349 1.095461 3.439320 10.543854 9.908014 2.179471 10.842281 4.857585 4.004561 7.379514 6.532076 5.858881 7.385529 7.847686 6.832436 8.366075 7.055390 8.005514 6.286956 2.499438 5.018404 9.239583 7.870246 0.000000 8.480252 8.814223 4.618711 6.225983 4.957594 8.083322 5.842117 7.579652 9.173180 6.270710 6.770915 3.432791 9.662263 8.139707 7.237368 3.922765 2.168873 8.583928 7.070707 3.438099 1.095340 9.602565 8.277544 2.180332 9.473862 7.308411 5.628926 9.996762 9.644707 8.874837 7.809868 10.410922 9.195462 10.287953 7.815916 8.969997 7.355150 5.015083 2.521316 8.951926 6.151233 4.346403 0.000000 7.009575 9.803471 6.877551 7.661623 5.896119 9.359987 6.533021 7.836634 9.871882 4.690693 5.154214 8.239838 11.256755 9.540237 3.449170 9.268877 8.722543 2.173404 3.919495 10.591339 10.114124 1.095788 3.439466 10.978161 2.179683 9.932175 8.561249 9.550054 10.973600 9.640587 4.816469 11.555560 11.895079 11.625070 8.475016 10.047958 10.072945 9.147494 8.125802 2.493229 5.014027 11.415727 10.623484 0.000000 8.876602 11.358908 6.338317 8.307038 4.938736 10.642110 6.905286 9.151316 11.375962 4.685050 6.024896 7.209029 12.805567 10.875324 3.449279 8.420246 7.094338 3.918722 2.172130 9.402087 8.233798 3.438717 1.095958 9.327756 2.180483 10.770057 8.850823 11.467961 12.407932 10.936262 6.491900 13.284142 13.102369 13.330186 9.859931 11.584509 10.972819 8.705574 6.296553 5.014140 2.513318 10.355310 8.412127 4.347060 0.000000 8.611488 8.489201 5.353308 6.278307 6.154812 7.613685 6.341929 7.512809 8.454289 7.413162 7.559539 3.923591 9.049207 8.129498 8.617134 3.444594 3.445059 9.905688 8.685715 2.179963 2.182697 11.073852 9.996818 1.095003 11.121926 6.633804 5.436293 9.437091 8.684930 8.084451 8.530834 9.662582 8.383341 9.805629 8.092778 9.029968 7.252717 4.345994 4.360896 10.094610 7.828573 2.513444 2.514356 12.049516 10.240911 0.000000 8.847688 11.562161 7.501693 8.941085 6.220696 10.995189 7.620874 9.447037 11.609329 5.418187 6.408341 8.661584 13.037320 11.165206 3.942877 9.822129 8.818934 3.443351 3.443690 10.993263 10.104775 2.181814 2.184119 11.128579 1.095750 11.371391 9.693252 11.460150 12.699296 11.261531 6.459477 13.424495 13.533244 13.464365 10.089810 11.748717 11.503278 9.903983 8.065465 4.342409 4.354786 11.900778 10.414509 2.513960 2.515380 12.126375 0.000000 0.2516958 0.1290850 0.0912633 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= 280 280 280 280 280 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 15552 LenP2D= 47446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 8.71D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 278 279 279 279 279 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1067.59394133882 -1067.46756188122 0.126379457603 -1067.90243710945 -0.434875228228 -1067.97331685289 -0.070879743443 -1068.07947832536 -0.106161472466 -1068.08505154916 -0.005573223797 -1068.08630329726 -0.001251748100 -1068.08649172596 -0.000188428705 -1068.08652702944 -0.000035303476 -1068.08654299512 -0.000015965686 -1068.08655362504 -0.000010629914 -1068.08654924624 0.000004378798 -1068.08655462964 -0.000005383400 -1068.08655478996 -0.000000160316 -1068.08655479449 -0.000000004537 -1068.08655479469 -0.000000000196 -1068.08655479474 -0.000000000051 -1068.08655479477 -0.000000000034 -1068.08655479 18 1.064739445867e+03 -6.643454914241e+03 2.431627898303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 402653184 MDV= 402475075 LenX= 402475075 LenY= 402388198 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. -1.41193643e+00 -1.25988310e+00 -9.11239805e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 0.028552922 0.028493962 0.018037690 -0.004515973 0.006756899 -0.006892606 -0.021824317 -0.033590307 0.002926672 0.009654488 0.000806058 -0.001053536 0.028894834 -0.019263356 -0.004961271 -0.003793563 0.015870679 0.011037247 -0.043843890 0.022138095 0.002648561 -0.025094401 -0.028821965 -0.010841154 0.002423598 -0.006510546 0.014219850 0.022590800 0.019219015 0.000457030 0.013101632 0.030908068 0.001404991 0.000626523 0.004693134 -0.002156928 -0.007468057 0.014459552 -0.000027247 0.002782599 0.013293351 -0.007624256 -0.006579805 -0.002633471 -0.000061671 -0.020913845 -0.005672270 0.016080965 0.013184586 -0.015328166 -0.011836854 0.002676247 0.015609811 0.005799673 0.013399636 -0.011815454 -0.007342602 -0.006609725 -0.003815042 0.001789031 0.003689187 -0.004994907 -0.002281945 0.001336899 0.009432225 0.004056707 0.005873031 -0.006378255 -0.003747171 -0.009599622 -0.013710459 -0.000138367 0.013924006 0.004790830 0.000386540 -0.002079057 -0.015715949 -0.009661956 -0.007147115 -0.001293165 -0.005404687 0.002247116 0.004874919 -0.001777231 -0.004653010 -0.001282697 -0.002071299 0.001897742 -0.004958822 0.004833113 -0.000030881 0.002011578 0.000277128 -0.000722102 -0.001790116 0.005552737 -0.006379452 -0.012772774 -0.005724972 0.001703308 0.003649012 -0.004713684 0.005192882 -0.001629941 0.004763118 -0.004047254 0.003562102 -0.001987657 0.000004703 -0.012389441 -0.008923189 0.002952122 0.006546284 0.001996727 0.004177670 0.006349790 0.000926750 -0.006613676 0.000416906 0.001904603 -0.006233857 -0.003591391 -0.000389595 -0.005437290 0.000176166 0.002925234 0.003186049 -0.004590074 -0.002505733 0.001433386 0.005739827 0.002857448 0.004738065 -0.003794745 -0.002872501 -0.003205991 -0.005736039 0.000048019 0.006548849 0.002281086 0.000068276 0.043843890 0.010852484 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1068.12125285266 -1068.12128285460 -0.000030001942 -1068.12128509973 -0.000002245126 -1068.12125864652 0.000026453205 -1068.12126482603 -0.000006179503 -1068.12126052302 0.000004303003 -1068.12126586026 -0.000005337240 -1068.12126602285 -0.000000162583 -1068.12126602417 -0.000000001324 -1068.12126602424 -0.000000000074 -1068.12126602432 -0.000000000075 -1068.12126602434 -0.000000000019 -1068.12126602 12 1.062769201922e+03 -6.548889287388e+03 2.385657234179e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 402653184 MDV= 402475075 LenX= 402475075 LenY= 402388198 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.747323 -14.085789 -14.059956 -14.018711 -13.999464 -10.013568 -9.989212 -9.971218 -9.951983 -9.932264 -9.930739 -9.928501 -9.925489 -9.923837 -9.922862 -9.916839 -9.914946 -9.913563 -9.900447 -9.900045 -9.899672 -9.899456 -9.898380 -9.895410 -9.893952 -0.975171 -0.960292 -0.874620 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57.409977 57.406225 57.389353 57.406008 57.400200 57.401282 57.393926 57.400424 57.383444 57.395967 57.397686 57.401093 57.381522 57.389825 57.379982 80.078747 80.077928 80.075994 80.049727 105.842672 1.062769201922D+03 PT8757.100S 2017-05-29T14:49:48.000+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 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 -0.162086 -0.043539 -0.267582 -0.446271 -0.071351 -0.150999 0.426256 0.126060 -0.761779 0.061008 -0.529586 0.441637 -0.652500 -0.653119 0.387566 -0.438568 -0.402743 -0.397539 -0.400509 -0.235328 -0.209731 -0.253213 -0.240890 -0.251672 -0.245026 0.182983 0.331905 0.267063 0.230549 0.215839 0.298901 0.252606 0.188862 0.230241 0.263191 0.230165 0.186813 0.292877 0.282721 0.249327 0.256667 0.238335 0.239787 0.231383 0.230148 0.239175 0.231965 0.00000 -10.01357 -9.98921 -9.97122 -9.95198 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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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|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 1.13252 0.85915 0.97574 0.85734 1.25399 1.10788 1.01559 0.37147 0.26879 0.36699 1.15939 0.83093 0.83348 0.73448 0.92878 1.18143 0.89920 0.08326 0.35595 0.07530 1.15922 0.83092 0.82678 0.75785 0.92961 0.98101 1.15199 0.11700 0.17103 0.42475 1.15913 0.83108 0.82492 0.73618 0.96652 1.00496 1.15686 0.14485 0.14150 0.46202 1.16002 0.82993 0.90057 0.85619 0.80991 1.07121 0.94461 0.02526 0.19615 0.30542 1.17439 0.81402 0.72920 0.60070 0.85470 0.87875 0.85072 0.06661 0.12505 0.03203 1.17430 0.81417 0.76418 0.21262 0.85620 0.84570 0.87575 -0.09221 -0.04671 0.19356 1.17456 0.81393 0.78645 0.30417 0.91529 0.81958 0.73555 0.04214 0.06022 0.17363 1.17423 0.81429 0.72517 0.70499 0.91867 0.93568 0.85900 0.21177 0.24413 0.14578 1.17435 0.81383 0.76536 0.42394 0.93564 0.84662 0.80615 -0.10913 0.02406 0.23897 1.17424 0.81405 0.73984 0.57898 0.86583 0.96034 0.83399 0.03920 0.21640 0.25777 1.17436 0.81410 0.76421 0.31947 0.87756 0.82138 0.88142 -0.03374 -0.02639 -0.02994 1.17428 0.81434 0.73362 0.69146 0.78937 0.93382 0.95538 0.08651 0.21364 0.23150 1.17429 0.81432 0.73316 0.69984 0.93344 0.92337 0.82189 0.21126 0.20812 0.11071 1.17435 0.81384 0.75603 0.44830 0.90112 0.92472 0.77966 -0.11023 -0.25214 0.20912 1.17435 0.81408 0.74845 0.54958 0.86772 0.90553 0.85467 0.15724 0.15586 0.20698 1.17438 0.81405 0.75536 0.54933 0.89317 0.89050 0.83178 0.20037 0.08236 0.19032 1.17437 0.81401 0.75077 0.56280 0.93367 0.91958 0.76089 0.08606 0.11918 0.24524 1.17438 0.81402 0.75248 0.55637 0.91524 0.94649 0.75083 0.04049 0.19097 0.23325 1.17442 0.81414 0.75597 0.53017 0.87524 0.88235 0.84528 0.18590 0.00498 0.14374 1.17442 0.81414 0.75704 0.52926 0.86070 0.89872 0.84224 0.06110 0.09041 0.17551 1.17441 0.81411 0.75351 0.53054 0.91413 0.93570 0.75559 -0.01786 0.14057 0.24731 1.17441 0.81413 0.75358 0.53128 0.92956 0.92145 0.75395 0.07202 0.03519 0.24936 1.17442 0.81417 0.75571 0.53470 0.86328 0.90785 0.83257 0.09845 0.15352 0.11035 1.17442 0.81416 0.75572 0.52799 0.93463 0.91099 0.75501 0.13757 -0.01463 0.24590 0.51269 0.31954 0.48873 0.18258 0.50500 0.23166 0.51237 0.26420 0.50947 0.27075 0.50480 0.19325 0.51509 0.24073 0.50892 0.30696 0.51251 0.26269 0.51407 0.22505 0.51281 0.26030 0.50830 0.31009 0.51426 0.21063 0.50986 0.21105 0.51754 0.25241 0.51351 0.22074 0.51530 0.25182 0.51488 0.25051 0.51634 0.25852 0.51643 0.25931 0.51503 0.24958 0.51612 0.25694 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 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 -0.209453 -0.082212 -0.350159 -0.428012 -0.099257 -0.126171 0.402450 0.174473 -0.733730 0.080203 -0.480649 0.437579 -0.623921 -0.630395 0.355220 -0.434469 -0.381632 -0.366574 -0.374509 -0.212173 -0.203526 -0.248020 -0.234925 -0.245033 -0.241751 0.167766 0.328691 0.263348 0.223429 0.219779 0.301948 0.244184 0.184125 0.224792 0.260879 0.226894 0.181614 0.275115 0.279097 0.230044 0.265750 0.232871 0.234607 0.225134 0.224255 0.235392 0.226934 0.00000 -1.67386355e+00 -1.38715486e+00 -4.22595762e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2545 -3.5258 -1.0741 5.6290 -124.1548 -143.9106 -147.9841 8.9547 -1.8403 1.6354 14.5284 -5.2275 -9.3009 8.9547 -1.8403 1.6354 27.5349 -111.8231 6.5471 28.9475 15.1016 5.0256 -16.1116 -9.4138 -23.6849 22.4019 -9130.7458 -4681.0902 -746.2366 31.8960 -162.7465 411.7516 -1.1249 -170.8271 -154.3016 -2335.3414 -1892.7437 -918.4017 -74.7655 -53.8154 -42.0814 0 -1068.121266 4.229E-9 3.159E-5 10.8015169,-3.886494,-6.9150229,6.6576124,-1.3681832,1.2158693 C01 [X(C20H22N4O1)] -1.6738635 -1.3871549 -0.4225958 @ -0.000007910 0.000000358 -0.000015563 -0.000013602 -0.000083840 0.000038733 -0.000071698 -0.000024468 -0.000018273 -0.000096358 0.000057147 0.000014029 0.000004108 0.000045152 0.000024500 -0.000091682 0.000087234 -0.000114205 0.000070745 -0.000064039 -0.000044929 0.000091739 -0.000002490 0.000059055 0.000044634 0.000028989 0.000010376 0.000044257 -0.000086890 -0.000032741 -0.000004848 0.000073617 0.000044254 0.000037022 0.000030595 0.000018959 0.000092850 -0.000010344 -0.000005808 -0.000025907 0.000000910 0.000043142 0.000005090 0.000043487 -0.000007565 0.000019545 0.000021369 -0.000025893 -0.000002367 0.000011157 0.000024150 -0.000031504 -0.000039877 -0.000000374 -0.000015865 -0.000009879 0.000003582 -0.000016015 -0.000001400 0.000025147 0.000018334 -0.000010704 -0.000015693 0.000017991 0.000024000 -0.000001197 0.000009697 -0.000026673 -0.000003805 -0.000023392 -0.000032078 -0.000008324 0.000024457 0.000017408 -0.000004585 0.000004584 -0.000033678 0.000018776 -0.000003381 -0.000018813 -0.000012419 -0.000011153 0.000004914 0.000001600 -0.000020320 0.000006037 -0.000001337 0.000001997 -0.000027622 0.000011127 -0.000023163 0.000009261 0.000006997 -0.000019556 0.000015146 0.000018475 -0.000013816 -0.000016523 -0.000002203 -0.000009954 0.000019082 -0.000006855 0.000015501 0.000007671 -0.000009405 0.000007120 0.000017142 -0.000021619 -0.000006842 -0.000013115 -0.000009866 -0.000019255 0.000001519 0.000022270 -0.000000687 -0.000013970 -0.000014660 0.000002979 0.000016929 -0.000007894 0.000010306 -0.000010185 -0.000002780 -0.000010058 0.000002498 0.000004303 0.000004410 -0.000004384 -0.000002457 -0.000000424 0.000008132 -0.000000688 0.000006620 -0.000009247 -0.000003456 -0.000005546 -0.000011175 0.000005350 0.000011318 0.000001639 -0.000000231 312.2401999999998 AuxInfo=1/0/N:9,13,14,25,24,22,23,20,21,18,19,16,17,11,6,15,12,10,7,8,4,5,2,3,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.2,25.1/rA:47O1NNNN2CC3C3CC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s2;s3s4;s1s4s6;s6;s5;s7s10;s3;s2;s2;s10;s12;s12;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s6;s4;s9;s9;s9;s11;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000065695 EM64L-G09RevD.01 29-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H22N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.2401999999998 0 1 AuxInfo=1/0/N:9,13,14,25,24,22,23,20,21,18,19,16,17,11,6,15,12,10,7,8,4,5,2,3,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.2,25.1/rA:47O1NNNN2CC3C3CC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s2;s3s4;s1s4s6;s6;s5;s7s10;s3;s2;s2;s10;s12;s12;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s6;s4;s9;s9;s9;s11;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23393.inp" -scrdir="/scratch/" chk=000065695-Freq.chk nprocshared=4 mem=3GB #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 000065695 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 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 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 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 (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 0.000048 0.091166 0.025185 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.575928e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2032.3415953521 294 688 294 89 89 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 47 47 47 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 0 312.2401999999998 AuxInfo=1/0/N:9,13,14,25,24,22,23,20,21,18,19,16,17,11,6,15,12,10,7,8,4,5,2,3,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.2,25.1/rA:47O1NNNN2CC3C3CC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s2;s3s4;s1s4s6;s6;s5;s7s10;s3;s2;s2;s10;s12;s12;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s6;s4;s9;s9;s9;s11;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.046681 0.000000 4.291773 5.856907 0.000000 2.339744 3.490408 2.448981 0.000000 5.046398 6.986033 1.402858 3.641419 0.000000 2.479751 1.481979 4.903324 2.471012 6.107307 0.000000 2.893685 4.744269 1.402527 1.404011 2.315996 3.821157 0.000000 1.260211 2.481242 3.762192 1.403021 4.803394 1.549577 2.490084 0.000000 3.011497 2.519651 5.826654 3.497353 6.984398 1.546469 4.724802 2.496957 0.000000 4.385297 6.743433 2.194867 3.644489 1.371835 5.959034 2.257279 4.485765 6.756552 0.000000 2.948971 5.421480 2.253215 2.554220 2.322778 4.657834 1.399467 3.136496 5.430691 1.436421 0.000000 5.255250 6.219482 1.429843 3.043144 2.445322 5.233109 2.559342 4.445237 6.181146 3.552576 3.655621 0.000000 4.420623 1.476790 7.122722 4.764550 8.327706 2.479610 6.095106 3.829176 2.973846 8.169609 6.860578 7.301914 0.000000 3.479291 1.477826 5.538097 3.504153 6.589653 2.462142 4.568596 2.893133 3.843499 6.413465 5.232170 5.871041 2.449163 0.000000 5.427964 7.977995 3.608169 5.060261 2.469753 7.274412 3.701320 5.753675 8.004037 1.475321 2.618542 4.879669 9.434127 7.618649 0.000000 5.380111 5.981122 2.476364 3.111959 3.658182 4.835896 3.158208 4.390926 5.582083 4.618800 4.437144 1.419074 6.868859 5.889917 5.998988 0.000000 6.454875 7.238887 2.452215 4.275157 2.913180 6.409886 3.710747 5.663600 7.475356 4.193715 4.615167 1.416660 8.282265 6.667842 5.309205 2.459235 0.000000 5.407978 8.149446 4.704156 5.643292 3.763870 7.572765 4.427647 6.024399 8.198605 2.519186 3.092572 6.070959 9.620344 7.859831 1.420993 7.104695 6.610689 0.000000 6.779022 9.217234 4.257564 6.136845 2.886961 8.473420 4.736078 6.991354 9.231820 2.514588 3.879661 5.282281 10.655823 8.782441 1.422682 6.483834 5.404829 2.447286 0.000000 6.642285 6.794616 3.761055 4.354488 4.827321 5.727660 4.530264 5.559031 6.448193 5.916780 5.820630 2.446942 7.472181 6.664683 7.251624 1.412898 2.830467 8.424289 7.589372 0.000000 7.535990 7.925245 3.741722 5.246347 4.287395 7.104444 4.928075 6.607673 8.136773 5.588253 5.954248 2.442010 8.790204 7.366025 6.689474 2.827480 1.409544 8.009344 6.688620 2.444531 0.000000 6.722642 9.484426 6.006275 7.054326 4.929226 8.952635 5.827109 7.406729 9.539465 3.813282 4.503064 7.324434 10.954732 9.170195 2.459766 8.401631 7.739947 1.411101 2.823713 9.688185 9.117778 0.000000 7.864970 10.413465 5.661672 7.452656 4.295835 9.723643 6.062561 8.209816 10.438030 3.808321 5.073532 6.684023 11.871612 9.969678 2.458996 7.882137 6.738541 2.822768 1.409031 8.970487 7.982082 2.444505 0.000000 7.620824 7.724443 4.258329 5.282764 5.087218 6.807590 5.265726 6.566059 7.687325 6.327899 6.467729 2.828593 8.416321 7.361186 7.554986 2.452686 2.453916 8.827571 7.685898 1.413100 1.415715 10.013928 9.022847 0.000000 7.848331 10.540489 6.413582 7.856414 5.149541 9.944065 6.528807 8.397960 10.583356 4.322437 5.332953 7.594102 12.014645 10.150330 2.847126 8.748964 7.802058 2.450218 2.450618 9.937786 9.112890 1.414085 1.415909 10.107854 0.000000 3.354426 2.153973 4.680350 2.469768 6.006215 1.129808 3.867590 2.182782 2.182588 6.114131 4.964457 4.700631 2.805012 2.768376 7.521918 4.117732 5.814443 8.013472 8.602119 4.822306 6.330906 9.418966 9.922093 5.899328 10.294547 0.000000 3.226023 3.575065 2.629116 1.024129 3.988265 2.545384 2.085911 2.082026 3.650014 4.300233 3.414610 2.701054 4.650494 3.522914 5.763653 2.485246 3.876322 6.489728 6.705815 3.550496 4.629925 7.894501 8.070875 4.499878 8.599983 2.079426 0.000000 2.807011 2.728901 6.335375 4.010820 7.364061 2.173938 5.097311 2.770559 1.102616 6.933519 5.541904 6.887033 3.237940 4.092275 8.054945 6.433818 8.192451 8.056271 9.360244 7.404184 8.969054 9.336271 10.479276 8.622429 10.476162 3.096174 4.385100 0.000000 4.075861 2.861313 6.677220 4.370434 7.904990 2.207525 5.669175 3.477968 1.102683 7.772287 6.473205 6.858134 2.740864 4.245493 9.056281 6.103372 8.106976 9.289390 10.256345 6.776071 8.619220 10.636508 11.487878 8.025520 11.667420 2.509088 4.322188 1.801613 0.000000 3.191649 3.465067 5.449526 3.372984 6.579133 2.189920 4.452172 2.670081 1.104732 6.411424 5.178985 5.783639 4.017119 4.640674 7.654600 5.090111 7.145080 7.923234 8.820760 5.988764 7.802516 9.255935 10.032284 7.304286 10.234399 2.543143 3.536270 1.789547 1.782135 0.000000 2.420595 5.201204 3.299912 2.955056 3.373657 4.577938 2.208747 3.035951 5.226676 2.284243 1.084348 4.667449 6.656257 5.125463 3.053241 5.328440 5.661968 3.017657 4.447512 6.721299 6.985509 4.379000 5.460785 7.446451 5.440697 5.119472 3.940746 5.123824 6.311544 5.075217 0.000000 4.614399 2.132191 7.652547 5.227280 8.852156 2.771187 6.561527 4.158636 2.646333 8.629300 7.269496 7.879539 1.101669 3.400550 9.869278 7.342641 8.964113 9.984626 11.130232 7.972581 9.485937 11.305330 12.325928 9.030648 12.413085 3.231799 5.188531 2.753156 2.182934 3.708808 6.983731 0.000000 5.075231 2.181193 7.149974 4.919164 8.438200 2.804507 6.292653 4.250639 3.365388 8.460989 7.237591 7.106558 1.120765 2.840933 9.804297 6.542144 8.011440 10.137952 10.944582 6.948821 8.348417 11.506445 12.220431 7.853698 12.483807 2.664402 4.569163 3.919840 2.938523 4.264263 7.190443 1.802079 0.000000 5.032476 2.108386 7.845770 5.543764 8.990612 3.416379 6.803729 4.588441 3.979325 8.773966 7.471569 8.066594 1.103958 2.615876 9.976721 7.746824 8.957950 10.086797 11.212133 8.339191 9.477895 11.378954 12.384626 9.187034 12.467995 3.787219 5.473087 4.060002 3.773662 5.051614 7.201341 1.778381 1.798279 0.000000 2.891147 2.126712 4.857143 3.017234 5.767430 2.717852 3.833815 2.506037 4.130216 5.476588 4.317999 5.398380 3.399737 1.103319 6.611754 5.647480 6.185884 6.812282 7.791689 6.582439 7.054648 8.103689 8.940154 7.229779 9.085253 3.144204 3.277738 4.274823 4.767068 4.776366 4.182976 4.224295 3.865896 3.598397 0.000000 4.263378 2.115575 6.525622 4.569293 7.500528 3.408215 5.554656 3.881438 4.630252 7.254746 6.088873 6.879953 2.640591 1.103636 8.369596 6.952304 7.586265 8.506052 9.543274 7.679000 8.263735 9.754892 10.668757 8.301926 10.771289 3.773772 4.615760 4.726632 4.922001 5.533018 5.884389 3.606590 3.135075 2.323206 1.780206 0.000000 4.181547 2.181730 5.353810 3.544665 6.492645 2.799935 4.624864 3.327807 4.258551 6.549522 5.508128 5.422749 2.826268 1.121307 7.837293 5.375220 6.090898 8.263349 8.885653 5.965168 6.623838 9.598395 10.136661 6.561374 10.464306 2.634304 3.254236 4.748712 4.538561 4.944726 5.614260 3.862381 2.765407 3.080500 1.804353 1.799309 0.000000 4.788121 5.523671 2.719837 2.720627 3.952052 4.223112 2.981409 3.822529 4.737247 4.661550 4.241295 2.187596 6.396005 5.691744 6.058546 1.095699 3.451031 7.025261 6.702889 2.177961 3.920285 8.353943 8.082999 3.442270 8.826689 3.591733 2.218088 5.583146 5.277565 4.125076 4.997802 6.729724 6.144127 7.351166 5.490158 6.788783 5.324778 0.000000 6.690552 7.680007 2.652181 4.706955 2.626571 6.958789 3.909340 6.052647 8.091713 3.864594 4.528516 2.166661 8.816312 6.979286 4.774599 3.440248 1.093131 6.094514 4.722017 3.923297 2.190470 7.122111 5.989440 3.453639 7.084304 6.486360 4.489155 8.711409 8.801528 7.807774 5.569327 9.539061 8.635681 9.412983 6.365272 7.826801 6.478687 4.341346 0.000000 4.576547 7.382372 4.760272 5.199854 4.106902 6.878145 4.161765 5.347819 7.444418 2.742565 2.762482 6.183162 8.842414 7.181409 2.184567 7.098139 6.888800 1.095445 3.443636 8.469726 8.292264 2.171051 3.918183 9.001961 3.438552 7.439742 6.130972 7.201028 8.542904 7.244382 2.323532 9.156049 9.441589 9.279794 6.146320 7.787801 7.701865 6.897492 6.483629 0.000000 7.095180 9.330029 3.917054 6.089140 2.522190 8.520516 4.702367 7.116315 9.327040 2.711419 4.147314 4.699625 10.725170 8.859688 2.171472 5.924426 4.637580 3.433856 1.094633 6.903411 5.834160 3.918267 2.182615 6.873468 3.447266 8.504522 6.506780 9.580857 10.299903 8.875333 4.917194 11.239325 10.902915 11.324062 7.929685 9.671875 8.826749 6.276563 3.937204 4.341961 0.000000 7.030902 6.946075 4.644587 4.855626 5.768668 5.833191 5.238589 5.901409 6.358964 6.781753 6.559750 3.437728 7.445497 6.994617 8.138365 2.172030 3.925716 9.258962 8.529348 1.095460 3.439320 10.543853 9.908014 2.179471 10.842281 4.857584 4.004560 7.379514 6.532076 5.858881 7.385528 7.847687 6.832436 8.366074 7.055390 8.005514 6.286956 2.499437 5.018404 9.239582 7.870245 0.000000 8.480252 8.814223 4.618711 6.225983 4.957594 8.083322 5.842117 7.579652 9.173180 6.270709 6.770915 3.432791 9.662264 8.139707 7.237368 3.922765 2.168873 8.583928 7.070707 3.438099 1.095340 9.602565 8.277543 2.180332 9.473861 7.308411 5.628925 9.996762 9.644707 8.874837 7.809868 10.410922 9.195462 10.287953 7.815916 8.969997 7.355150 5.015083 2.521316 8.951926 6.151232 4.346404 0.000000 7.009575 9.803471 6.877551 7.661624 5.896119 9.359988 6.533021 7.836634 9.871882 4.690693 5.154214 8.239838 11.256756 9.540237 3.449170 9.268876 8.722543 2.173404 3.919495 10.591339 10.114124 1.095788 3.439465 10.978161 2.179682 9.932175 8.561249 9.550054 10.973600 9.640587 4.816470 11.555560 11.895079 11.625071 8.475016 10.047959 10.072945 9.147494 8.125802 2.493229 5.014027 11.415727 10.623484 0.000000 8.876602 11.358908 6.338316 8.307038 4.938736 10.642109 6.905286 9.151315 11.375962 4.685049 6.024896 7.209029 12.805567 10.875324 3.449279 8.420245 7.094338 3.918722 2.172129 9.402086 8.233797 3.438716 1.095958 9.327756 2.180483 10.770056 8.850823 11.467961 12.407931 10.936262 6.491900 13.284142 13.102368 13.330185 9.859931 11.584508 10.972819 8.705574 6.296552 5.014140 2.513318 10.355309 8.412127 4.347059 0.000000 8.611488 8.489201 5.353309 6.278307 6.154812 7.613685 6.341929 7.512809 8.454289 7.413163 7.559539 3.923592 9.049207 8.129498 8.617134 3.444594 3.445059 9.905689 8.685715 2.179963 2.182697 11.073852 9.996818 1.095003 11.121927 6.633805 5.436293 9.437092 8.684930 8.084451 8.530834 9.662583 8.383341 9.805629 8.092779 9.029969 7.252717 4.345995 4.360897 10.094610 7.828573 2.513445 2.514356 12.049516 10.240911 0.000000 8.847688 11.562160 7.501692 8.941085 6.220696 10.995189 7.620874 9.447036 11.609329 5.418187 6.408340 8.661584 13.037320 11.165206 3.942876 9.822128 8.818935 3.443351 3.443690 10.993263 10.104774 2.181813 2.184119 11.128579 1.095750 11.371390 9.693251 11.460149 12.699295 11.261531 6.459477 13.424495 13.533244 13.464364 10.089810 11.748717 11.503278 9.903983 8.065465 4.342409 4.354787 11.900777 10.414508 2.513959 2.515380 12.126375 0.000000 C20H22N4O 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 0 312.2401999999998 AuxInfo=1/0/N:9,13,14,25,24,22,23,20,21,18,19,16,17,11,6,15,12,10,7,8,4,5,2,3,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,22.2,25.1/rA:47O1NNNN2CC3C3CC3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s2;s3s4;s1s4s6;s6;s5;s7s10;s3;s2;s2;s10;s12;s12;s15;s15;s16;s17;s18;s19;s20s21;s22s23;s6;s4;s9;s9;s9;s11;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2516958 0.1290850 0.0912633 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= 18915 NPrTT= 96732 LenC2= 15552 LenP2D= 47446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 8.71D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 278 279 279 279 279 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1067.64628651126 -1067.41641137136 0.229875139903 -1067.94195061588 -0.525539244528 -1068.02478974750 -0.082839131615 -1068.11265070875 -0.087860961251 -1068.11990004612 -0.007249337375 -1068.12105886536 -0.001158819240 -1068.12117672211 -0.000117856741 -1068.12120514037 -0.000028418263 -1068.12125187718 -0.000046736807 -1068.12125736219 -0.000005485011 -1068.12125206371 0.000005298482 -1068.12126039327 -0.000008329559 -1068.12126060186 -0.000000208596 -1068.12126060599 -0.000000004126 -1068.12126060636 -0.000000000371 -1068.12126060644 -0.000000000087 -1068.12126060642 0.000000000028 -1068.12126061 18 1.062769182404e+03 -6.548889048084e+03 2.385657009721e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 402653184 MDV= 402474587 LenX= 402474587 LenY= 402387710 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652416 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= 690000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 6.79D+02 1.37D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 2.37D+02 2.90D+00. 141 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 7.86D-01 8.43D-02. 141 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 5.35D-04 1.33D-03. 94 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 1.16D-07 2.75D-05. 11 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 1.04D-11 1.93D-07. 2 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 2.60D-15 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 671 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.943 -35.978 304.961 22.005 11.619 149.236 575.188 -62.239 606.229 62.639 33.922 251.062 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7705S 2017-05-29T15:22:07.000+02:00 -18.74734 -14.08580 -14.05997 -14.01872 -13.99946 -10.01358 -9.98922 -9.97121 -9.95199 -9.93228 -9.93073 -9.92849 -9.92549 -9.92383 -9.92286 -9.91684 -9.91494 -9.91356 -9.90044 -9.90004 -9.89967 -9.89945 -9.89840 -9.89541 -9.89396 -0.97518 -0.96030 -0.87463 -0.84706 -0.81419 -0.77765 -0.75914 -0.72693 -0.69891 -0.69713 -0.69073 -0.66743 -0.66218 -0.64645 -0.61027 -0.59195 -0.58584 -0.57520 -0.55487 -0.54397 -0.53458 -0.52209 -0.50872 -0.50233 -0.46888 -0.45606 -0.45026 -0.44451 -0.43295 -0.42955 -0.41557 -0.41087 -0.40498 -0.40034 -0.39250 -0.39035 -0.38816 -0.37946 -0.37028 -0.36666 -0.36475 -0.36002 -0.35616 -0.34947 -0.34468 -0.33983 -0.33541 -0.32648 -0.32344 -0.32224 -0.32169 -0.31471 -0.30173 -0.29398 -0.28075 -0.27143 -0.24858 -0.24099 -0.23332 -0.21980 -0.21381 -0.20350 -0.18891 -0.16914 -0.07340 -0.05957 -0.04952 -0.04484 -0.02966 0.01313 0.03960 0.04734 0.07166 0.07457 0.08032 0.08995 0.09615 0.10013 0.10427 0.11242 0.11539 0.12347 0.12488 0.12598 0.12693 0.13237 0.13434 0.13823 0.14315 0.14701 0.14850 0.15088 0.15529 0.15848 0.16252 0.16836 0.17460 0.18180 0.18358 0.18855 0.18945 0.19804 0.20268 0.20721 0.21639 0.21941 0.22424 0.22903 0.23958 0.24134 0.24606 0.25520 0.25767 0.26193 0.26399 0.26881 0.27514 0.27688 0.28225 0.29007 0.29205 0.30432 0.30752 0.31448 0.31822 0.32250 0.32920 0.33248 0.33640 0.33704 0.34005 0.34273 0.34638 0.35052 0.35464 0.35953 0.36378 0.36960 0.37206 0.37631 0.37868 0.38232 0.38698 0.39109 0.39813 0.40014 0.40229 0.40848 0.41568 0.41982 0.42205 0.42557 0.43343 0.44024 0.44522 0.44740 0.45276 0.45668 0.46586 0.47463 0.47817 0.48124 0.49618 0.50721 0.52087 0.52415 0.53373 0.54691 0.55647 0.57097 0.57852 0.59105 0.60075 0.60857 0.61904 0.62148 0.62989 0.63160 0.63999 0.65207 0.66243 0.67264 0.68064 0.68203 0.68747 0.70597 0.71900 0.74654 0.75522 0.77205 0.79311 0.80616 0.81695 0.83806 0.84961 0.87248 0.88946 0.89309 0.90233 0.90708 0.91376 0.91600 0.93111 0.94566 0.95778 0.96199 0.97363 0.98803 0.99359 1.01367 1.01773 1.02386 1.03789 1.06045 1.06410 1.08136 1.09337 1.09907 1.10399 1.11890 1.13170 1.14465 1.15122 1.15410 1.16355 1.18380 1.19094 1.21290 1.23555 1.24133 1.24695 1.27178 1.29368 1.30702 1.32139 1.33932 1.41938 1.43261 1.47643 1.48723 1.50970 1.53079 1.59650 1.76058 22.28009 22.32184 22.44674 22.48124 22.51891 22.53501 22.53872 22.54957 22.56625 22.59523 22.60338 22.61357 22.62103 22.64069 22.65411 22.68916 22.71183 22.75121 22.75648 22.79414 31.47483 31.51246 31.52197 31.58002 41.57264 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 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 -0.209396 -0.082139 -0.350197 -0.428024 -0.099203 -0.126284 0.402236 0.174491 -0.733790 0.080065 -0.480453 0.437665 -0.623895 -0.630417 0.355188 -0.434497 -0.381703 -0.366452 -0.374547 -0.212067 -0.203527 -0.248110 -0.234919 -0.245062 -0.241721 0.167821 0.328727 0.263359 0.223454 0.219788 0.301962 0.244176 0.184115 0.224785 0.260890 0.226895 0.181595 0.275131 0.279101 0.230029 0.265778 0.232821 0.234607 0.225161 0.224249 0.235401 0.226914 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 C C C C C C C C C C C C C C C C C C C C -0.209396 -0.082139 -0.350197 -0.099297 -0.099203 0.041537 0.402236 0.174491 -0.027188 0.080065 -0.178492 0.437665 0.029181 0.038962 0.355188 -0.159366 -0.102602 -0.136423 -0.108769 0.020754 0.031080 -0.022949 -0.010670 -0.009661 -0.014807 0.00000 -1.60804897e+00 1.49915544e+00 2.66894808e-01 3.55943250e+02 -3.59779300e+01 3.04960839e+02 2.20045558e+01 1.16190912e+01 1.49235740e+02 -5.2198 0.0009 0.0009 0.0009 0.9199 3.4862 16.2979 25.9498 30.1340 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2463 25.9424 30.1024 39.6994 48.3999 50.3774 61.5305 64.4645 114.4766 120.5063 157.7926 170.8281 192.5093 205.3328 214.8064 223.2950 236.5676 249.2575 266.9345 270.6852 292.2067 321.6675 357.0169 373.5687 402.1722 410.3599 414.4217 426.9103 436.9343 482.7464 491.4204 514.2729 570.9852 610.5342 615.2434 624.3510 647.4576 660.7704 673.2487 686.4745 688.5530 700.0936 702.2984 719.0219 761.9062 768.2948 783.0813 819.5632 847.3894 849.9832 860.2275 895.6227 920.1437 931.5639 936.0438 962.5083 974.1044 982.8083 987.9524 989.1241 995.2464 1000.1180 1007.9162 1022.8474 1033.2763 1035.7795 1038.8241 1053.5478 1069.0408 1082.5907 1087.6367 1092.4211 1094.2275 1116.3535 1132.6080 1158.7855 1171.8433 1173.6056 1183.7430 1190.1768 1210.3610 1223.8464 1240.6917 1261.5407 1300.9952 1306.5825 1317.6981 1344.9958 1351.8361 1375.5035 1382.0537 1383.5199 1390.2884 1419.4101 1432.1077 1444.5781 1445.2374 1447.0969 1462.7475 1465.2518 1471.7467 1475.8274 1481.4945 1485.0523 1491.3756 1511.2550 1517.3857 1565.7597 1587.9951 1595.4031 1611.0034 1618.7321 1630.2685 2742.8692 2837.8689 2854.3867 2998.6186 3032.3288 3038.4792 3087.9089 3090.9519 3098.3676 3114.3045 3123.7625 3130.4037 3132.8441 3139.8432 3146.4023 3151.2155 3156.8704 3166.9688 3167.4213 3182.3206 3271.6611 3496.4385 3.3116 3.7706 4.3241 3.3424 3.8078 5.8385 4.1359 4.4744 5.0859 5.6110 4.3879 3.7760 2.2615 1.4949 1.6202 1.2801 2.1156 5.2919 4.4213 4.0978 4.2116 3.4712 2.2968 5.5754 2.8146 2.9513 4.4149 5.0250 2.7888 3.5546 3.0334 3.9819 4.5148 4.6732 6.4286 1.2983 6.0648 6.2089 6.2229 3.4234 3.2437 1.9119 2.5349 4.2067 3.2014 1.8868 1.9170 3.6363 1.3756 1.2401 1.2929 3.9881 1.4020 1.4624 7.4301 2.2258 1.4156 1.3813 4.8047 6.1207 1.3400 1.3280 5.2668 2.4946 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1.3710 1.5004 1.3188 1.6984 0.8546 0.8559 0.9245 0.9445 1.8977 2.8529 3.2495 2.5310 1.3487 1.7456 1.4135 1.8102 2.6548 3.5940 1.5907 7.6365 5.3815 1.3489 3.2647 1.4599 2.7997 3.1223 1.3231 1.3354 1.3391 1.3688 1.3603 3.1231 1.3773 3.5702 5.8651 10.1949 9.2149 10.0796 9.4077 9.3288 10.6940 4.7835 5.0205 5.0794 5.4858 5.8025 5.8299 6.1850 6.1895 6.2169 6.2932 6.2351 6.2693 6.2917 6.3231 6.3752 6.4016 6.4355 6.4903 6.5065 6.5490 6.9279 7.7541 0.1761 0.3433 1.3743 1.2345 1.4454 0.0180 0.2557 1.1245 3.3789 5.5420 0.2840 0.5713 2.8763 0.1027 3.4237 0.2876 1.2500 3.0844 0.3096 3.8524 0.3890 7.9564 2.4604 1.3223 0.0140 1.0511 2.7702 1.2947 0.6862 8.8475 6.9026 5.8624 8.5635 6.1699 0.2109 64.1211 15.4405 14.5147 25.5493 10.4816 23.8562 37.3780 17.7804 3.7360 20.2122 48.1436 64.2372 3.5696 23.6334 2.1341 16.5769 23.5455 7.1628 5.8545 13.4211 20.2898 2.1196 0.0470 0.1377 0.2026 0.3765 0.5575 4.3417 21.2136 15.4509 0.3113 17.1022 5.8336 14.5297 14.6726 4.2630 0.7082 55.8149 25.6555 29.5597 64.2858 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