Gaussian 09 GINC-KIMIK2026 CBGUSER 000208499 EM64L-G09RevD.01 10-Nov-2017 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 278.1974999999998 0 1 AuxInfo=1/0/N:17,18,12,13,22,8,9,19,14,6,11,15,20,5,16,7,10,21,4,3,2,1/E:(1,2)(3,4)(6,7)/CRV:8.3,9.3,12.3,15.3,16.3,17.3,18.3,20.1/rA:51OOO1NCCC3CCC3CCCC3C3C3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4;s4;s1s7;s2s6;s5;s5;s7;s10;s15;s8;s9;s14s16;s1;s2s3s20;s16;s5;s6;s6;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22356.inp" -scrdir="/scratch/" chk=000208499.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 000208499 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 16 16 16 14 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 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 20 20 20 22 22 22 10 20 11 21 21 6 8 9 7 12 13 23 11 24 25 10 14 17 26 27 18 28 29 15 30 31 32 33 34 35 36 37 19 38 16 39 19 22 40 41 42 43 44 45 46 21 47 48 49 50 51 1.3936 1.4353 1.4622 1.3751 1.203 1.4946 1.4918 1.5009 1.5143 1.5344 1.5342 1.1243 1.5351 1.1123 1.1126 1.4147 1.397 1.5307 1.1131 1.1137 1.5292 1.1134 1.1119 1.3945 1.1047 1.102 1.0959 1.095 1.0947 1.095 1.0966 1.0944 1.3995 1.0909 1.4047 1.0892 1.4012 1.4943 1.0953 1.0962 1.0957 1.095 1.0955 1.0983 1.0865 1.5256 1.1066 1.1116 1.0981 1.1005 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A88 A89 A90 A91 A92 10 11 6 6 8 7 7 7 12 12 13 4 4 4 11 11 24 5 5 10 4 4 4 17 17 26 4 4 4 18 18 28 1 1 7 2 2 2 6 6 30 5 5 5 32 32 33 5 5 5 35 35 36 7 7 19 10 10 16 15 15 19 8 8 8 40 40 41 9 9 9 43 43 44 14 14 16 1 1 1 21 21 47 2 2 3 16 16 16 49 49 50 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 20 21 8 9 9 12 13 23 13 23 23 11 24 25 24 25 25 10 14 14 17 26 27 26 27 27 18 28 29 28 29 29 7 15 15 6 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 19 38 38 16 39 39 19 22 22 40 41 42 41 42 42 43 44 45 44 45 45 16 46 46 21 47 48 47 48 48 3 20 20 49 50 51 50 51 51 118.8941 118.4575 112.2242 111.2644 113.1227 110.6808 110.4619 108.5705 111.3628 107.8452 107.7973 106.6845 113.9949 111.1242 110.1249 109.1698 105.7127 120.9776 122.0352 116.9866 116.2453 107.2082 107.1744 109.9091 109.7476 106.0399 110.0196 108.2767 112.6723 109.1748 110.1201 106.4499 112.746 124.5311 122.7218 108.2524 101.783 109.2246 112.9723 113.1375 110.7789 111.0091 111.0457 112.0364 107.6939 107.4215 107.427 111.1045 110.8892 112.0704 107.5756 107.5415 107.4521 121.4867 119.2045 119.3089 118.7997 121.4363 119.7622 119.7006 120.1333 120.1648 111.0226 111.7084 112.047 107.2636 107.3152 107.2264 110.8881 112.0115 111.0315 107.7754 107.81 107.1282 120.3044 119.5928 120.1028 110.2619 111.3612 101.7202 112.3463 110.1856 110.4747 122.8857 107.5254 129.5663 112.7661 110.665 111.8466 106.9758 107.1625 107.1206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D114 D115 20 20 10 10 10 21 21 21 11 11 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 12 12 13 13 23 23 7 7 7 13 13 13 23 23 23 7 7 7 12 12 12 23 23 23 4 4 4 24 24 24 25 25 25 5 5 14 14 5 5 10 10 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 1 1 7 7 7 7 38 38 10 10 39 39 15 15 22 22 15 15 15 19 19 19 1 1 47 47 48 48 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 10 10 20 20 20 11 11 11 21 21 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 10 10 10 10 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 19 19 19 19 22 22 22 22 22 22 21 21 21 21 21 21 7 15 21 47 48 6 30 31 3 20 11 24 25 11 24 25 17 26 27 17 26 27 18 28 29 18 28 29 10 14 10 14 10 14 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 2 30 31 2 30 31 2 30 31 1 15 1 15 19 38 19 38 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 16 39 16 39 16 46 16 46 19 22 19 22 14 46 14 46 49 50 51 49 50 51 2 3 2 3 2 3 176.5234 -3.8333 77.2083 -48.2113 -165.9043 -77.9098 162.8413 45.6769 -4.8047 176.7731 141.8616 -96.3638 22.9609 -90.2433 31.5313 150.8561 62.0104 -61.3677 -174.8504 -64.8931 171.7289 58.2461 160.5452 41.3044 -76.1578 -72.0462 168.713 51.2508 -119.9966 60.2895 116.194 -63.52 -1.8086 178.4775 54.9982 174.7747 -65.0975 178.2885 -61.935 58.1929 -63.6309 56.1456 176.2735 -175.9515 -56.3644 63.7105 60.6333 -179.7796 -59.7047 -57.476 62.111 -177.814 -168.7423 -56.82 70.0616 67.0661 178.9885 -54.13 -48.5759 63.3464 -169.7721 0.0473 -179.6035 179.7751 0.1244 179.7246 -0.2767 -0.0002 179.9986 179.0089 59.3257 -61.0145 -59.0273 -178.7105 60.9494 57.2201 -62.463 177.1968 -168.7154 70.8385 -48.8823 -50.0246 -170.4707 69.8085 66.5069 -53.9392 -173.66 -179.7176 -0.2074 -0.1085 179.4016 -0.1367 179.831 179.8645 -0.1678 -0.0326 -179.6173 -179.5512 0.8641 0.1527 -179.8149 179.7373 -0.2303 -14.7967 104.9849 -135.6623 165.6205 -74.5979 44.7549 -115.2518 66.467 9.6064 -168.6748 133.2533 -45.028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 306 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 51 51 51 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= 18145 NPrTT= 90649 LenC2= 15674 LenP2D= 47814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.50D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00100 0.00147 0.00231 0.00302 0.00317 0.00357 0.00379 0.00448 0.00599 0.00625 0.00775 0.01002 0.01445 0.01594 0.01685 0.01813 0.02015 0.02056 0.02108 0.02126 0.02159 0.02423 0.02430 0.03226 0.03870 0.04077 0.04146 0.04410 0.04823 0.04961 0.05264 0.05341 0.05355 0.05411 0.05461 0.05485 0.05505 0.05556 0.05594 0.05598 0.05615 0.05657 0.05712 0.06078 0.06183 0.07155 0.07218 0.07446 0.08914 0.09441 0.09962 0.11442 0.11832 0.12459 0.12972 0.13236 0.13818 0.14394 0.15390 0.15688 0.15737 0.15831 0.15951 0.15962 0.15984 0.16001 0.16008 0.16013 0.16017 0.16038 0.16049 0.16081 0.16148 0.16188 0.16249 0.16305 0.17014 0.18370 0.19323 0.20042 0.21277 0.22167 0.22478 0.22589 0.22831 0.23353 0.23646 0.24478 0.24609 0.24779 0.25241 0.25513 0.26410 0.27513 0.29008 0.29097 0.29323 0.29606 0.30187 0.30292 0.31359 0.31799 0.32021 0.32196 0.32291 0.32360 0.32393 0.32425 0.32579 0.32708 0.32980 0.33167 0.33220 0.33373 0.33593 0.33729 0.33805 0.33891 0.33928 0.34009 0.34118 0.34148 0.34169 0.34227 0.34232 0.34252 0.34255 0.34317 0.34331 0.34442 0.34576 0.34848 0.34920 0.35211 0.36677 0.37679 0.41334 0.42168 0.43049 0.44506 0.45821 0.45991 0.47777 0.49650 0.57697 0.90367 RFO step: Lambda=-3.17628127D-09. 1 2 0.00111301 0.00000045 0.00000027 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A88 A89 A90 A91 A92 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 D114 D115 2.68246 2.74681 2.83232 2.63762 2.35745 2.79385 2.80371 2.81040 2.89231 2.91977 2.94229 2.09296 2.91556 2.10623 2.08918 2.69546 2.66749 2.93615 2.09193 2.08897 2.90998 2.08982 2.11262 2.66670 2.07820 2.08525 2.08929 2.08904 2.09128 2.09090 2.08511 2.09063 2.67597 2.06893 2.68322 2.07093 2.66895 2.87224 2.09000 2.08803 2.09061 2.08907 2.08854 2.08692 2.07150 2.90303 2.08916 2.08565 2.09325 2.09093 2.08513 2.05616 2.03048 1.99992 1.97444 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3.03849 -1.17291 3.11301 -1.07634 0.99545 -1.13119 0.96265 3.03444 -3.06626 -0.96782 1.12931 1.01085 3.10929 -1.07676 -1.04164 1.05680 -3.12925 3.06157 -1.20241 0.95710 0.89914 2.91835 -1.20533 -1.13565 0.88356 3.04307 0.05670 -3.09675 -3.12397 0.00577 3.09210 -0.04939 -0.00893 3.13275 -3.10650 1.08766 -1.02088 -0.98311 -3.07213 1.10251 1.03618 -1.05285 3.12180 -3.04193 1.15388 -0.95091 -0.96151 -3.04889 1.12951 1.05064 -1.03673 -3.14152 3.13312 -0.01335 0.00440 3.14112 0.00195 -3.13661 -3.13973 0.00488 -0.01146 3.12616 3.13489 -0.01068 0.00840 -3.13622 -3.12916 0.00941 -1.07722 1.00954 3.11042 2.06026 -2.13616 -0.03529 -2.59737 0.57394 -0.40081 2.77050 1.67115 -1.44072 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00035 0.00034 0.00034 0.00011 0.00010 0.00009 0.00009 0.00010 0.00010 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00004 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00006 -0.00004 -0.00003 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00004 -0.00001 0.00002 0.00000 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00007 0.00004 0.00001 -0.00004 0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00005 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00004 -0.00001 -0.00014 -0.00012 -0.00016 -0.00013 -0.00015 -0.00043 -0.00037 -0.00043 0.00005 0.00001 -0.00010 -0.00009 -0.00007 -0.00020 -0.00018 -0.00017 0.00022 0.00020 0.00021 0.00033 0.00031 0.00032 0.00066 0.00071 0.00069 0.00055 0.00060 0.00058 -0.00009 -0.00012 -0.00010 -0.00013 -0.00009 -0.00012 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00004 0.00004 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 0.00077 0.00075 0.00079 0.00076 0.00074 0.00077 0.00079 0.00077 0.00080 -0.00006 -0.00008 -0.00003 -0.00005 0.00005 0.00006 0.00002 0.00003 -0.00022 -0.00019 -0.00021 -0.00023 -0.00020 -0.00022 -0.00021 -0.00018 -0.00020 0.00032 0.00032 0.00029 0.00028 0.00028 0.00025 0.00030 0.00030 0.00026 0.00001 0.00001 0.00003 0.00004 0.00003 0.00002 0.00002 0.00002 0.00002 0.00012 0.00002 0.00012 -0.00005 -0.00004 -0.00015 -0.00015 0.00139 0.00135 0.00133 0.00150 0.00146 0.00143 0.00043 0.00039 0.00040 0.00035 0.00043 0.00038 2.68245 2.74682 2.83231 2.63761 2.35745 2.79386 2.80375 2.81043 2.89231 2.91976 2.94230 2.09296 2.91554 2.10623 2.08918 2.69547 2.66748 2.93612 2.09193 2.08896 2.90997 2.08982 2.11262 2.66668 2.07820 2.08525 2.08929 2.08905 2.09128 2.09089 2.08511 2.09063 2.67599 2.06892 2.68324 2.07093 2.66893 2.87224 2.09001 2.08803 2.09061 2.08907 2.08853 2.08692 2.07150 2.90304 2.08916 2.08565 2.09325 2.09094 2.08513 2.05613 2.03055 1.99988 1.97441 2.01916 1.98452 1.91771 1.87079 1.93176 1.88800 1.86603 1.90816 1.97111 1.91103 1.90271 1.89836 1.87102 2.09373 2.15394 2.03481 2.02773 1.87535 1.88699 1.90569 1.90775 1.85234 1.97455 1.87354 1.95133 1.89875 1.91295 1.84721 2.00299 2.15103 2.12910 1.91721 1.82918 1.90069 1.94483 1.93951 1.92890 1.95016 1.91720 1.94940 1.88673 1.88796 1.86949 1.92722 1.93663 1.92824 1.89211 1.88778 1.89053 2.13128 2.07585 2.07606 2.10160 2.11197 2.06961 2.06453 2.09680 2.12184 1.92245 1.95055 1.94313 1.87989 1.88103 1.88417 1.92153 1.95845 1.92337 1.87500 1.89592 1.88779 2.10499 2.09013 2.08807 1.96328 1.96179 1.82790 1.91360 1.89498 1.89851 2.17356 1.90507 2.20415 1.94222 1.94672 1.94196 1.86958 1.87911 1.88083 -3.08241 0.07123 1.20839 -0.96178 -3.02002 -1.52138 2.67065 0.60638 -0.03550 3.13513 2.40924 -1.75231 0.33109 -1.50832 0.61331 2.69672 1.18748 -0.95190 -2.94436 -1.15780 2.98599 0.99354 2.78461 0.68976 -1.32872 -1.14190 3.04643 1.02795 -2.77212 0.41130 1.33511 -1.76465 -0.68649 2.49693 0.94463 3.03847 -1.17294 3.11302 -1.07633 0.99545 -1.13120 0.96265 3.03443 -3.06623 -0.96778 1.12935 1.01087 3.10931 -1.07674 -1.04161 1.05683 -3.12922 3.06234 -1.20165 0.95789 0.89990 2.91908 -1.20456 -1.13486 0.88433 3.04387 0.05664 -3.09683 -3.12400 0.00572 3.09215 -0.04934 -0.00891 3.13278 -3.10672 1.08746 -1.02109 -0.98334 -3.07233 1.10230 1.03597 -1.05303 3.12160 -3.04161 1.15420 -0.95062 -0.96123 -3.04861 1.12976 1.05094 -1.03643 -3.14126 3.13313 -0.01334 0.00443 3.14115 0.00198 -3.13659 -3.13971 0.00490 -0.01144 3.12628 3.13491 -0.01056 0.00835 -3.13626 -3.12931 0.00927 -1.07583 1.01090 3.11175 2.06176 -2.13470 -0.03385 -2.59694 0.57433 -0.40041 2.77085 1.67158 -1.44034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.004339 0.001113 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.569679e-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 R51 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 20 20 20 22 22 22 10 20 11 21 21 6 8 9 7 12 13 23 11 24 25 10 14 17 26 27 18 28 29 15 30 31 32 33 34 35 36 37 19 38 16 39 19 22 40 41 42 43 44 45 46 21 47 48 49 50 51 1.4195 1.4535 1.4988 1.3958 1.2475 1.4784 1.4837 1.4872 1.5305 1.5451 1.557 1.1075 1.5428 1.1146 1.1055 1.4264 1.4116 1.5537 1.107 1.1054 1.5399 1.1059 1.1179 1.4112 1.0997 1.1035 1.1056 1.1055 1.1067 1.1065 1.1034 1.1063 1.4161 1.0948 1.4199 1.0959 1.4123 1.5199 1.106 1.1049 1.1063 1.1055 1.1052 1.1043 1.0962 1.5362 1.1055 1.1037 1.1077 1.1065 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A88 A89 A90 A91 A92 10 11 6 6 8 7 7 7 12 12 13 4 4 4 11 11 24 5 5 10 4 4 4 17 17 26 4 4 4 18 18 28 1 1 7 2 2 2 6 6 30 5 5 5 32 32 33 5 5 5 35 35 36 7 7 19 10 10 16 15 15 19 8 8 8 40 40 41 9 9 9 43 43 44 14 14 16 1 1 1 21 21 47 2 2 3 16 16 16 49 49 50 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 20 21 8 9 9 12 13 23 13 23 23 11 24 25 24 25 25 10 14 14 17 26 27 26 27 27 18 28 29 28 29 29 7 15 15 6 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 19 38 38 16 39 39 19 22 22 40 41 42 41 42 42 43 44 45 44 45 45 16 46 46 21 47 48 47 48 48 3 20 20 49 50 51 50 51 51 117.8095 116.3381 114.587 113.1273 115.69 113.7039 109.8755 107.1896 110.6825 108.1737 106.916 109.3271 112.9367 109.493 109.0178 108.771 107.2014 119.9627 123.411 116.5857 116.1796 107.4514 108.1174 109.1864 109.3063 106.1311 113.1317 107.347 111.8033 108.7925 109.6031 105.8357 114.7632 123.2446 121.9885 109.8521 104.8023 108.9011 111.4326 111.1236 110.516 111.7352 109.8476 111.6926 108.1022 108.1724 107.1141 110.4218 110.9608 110.4799 108.4096 108.1621 108.3193 122.1131 118.9378 118.9491 120.4129 121.0057 118.5809 118.2885 120.1399 121.5712 110.1486 111.7584 111.3306 107.7107 107.7755 107.9556 110.0966 112.209 110.2015 107.4304 108.6291 108.1617 120.6071 119.7557 119.637 112.4869 112.4034 104.7315 109.6422 108.574 108.7748 124.5353 109.1534 126.2879 111.2805 111.5403 111.2658 107.12 107.6628 107.7642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D113 D114 20 20 10 10 10 21 21 21 11 11 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 12 12 13 13 23 23 7 7 7 13 13 13 23 23 23 7 7 7 12 12 12 23 23 23 4 4 4 24 24 24 25 25 25 5 5 14 14 5 5 10 10 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 1 1 7 7 7 7 38 38 10 10 39 39 15 15 22 22 15 15 15 19 19 19 1 1 47 47 48 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 10 10 20 20 20 11 11 11 21 21 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 10 10 10 10 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 19 19 19 19 22 22 22 22 22 22 21 21 21 21 21 7 15 21 47 48 6 30 31 3 20 11 24 25 11 24 25 17 26 27 17 26 27 18 28 29 18 28 29 10 14 10 14 10 14 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 2 30 31 2 30 31 2 30 31 1 15 1 15 19 38 19 38 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 16 39 16 39 16 46 16 46 19 22 19 22 14 46 14 46 49 50 51 49 50 51 2 3 2 3 2 -176.6009 4.0878 69.245 -55.0985 -173.0256 -87.1442 153.0383 34.7675 -2.0369 179.629 138.045 -100.3953 18.9743 -86.4091 35.1506 154.5201 68.0252 -54.5515 -168.7118 -66.356 171.0673 56.9069 159.5089 39.48 -76.1696 -65.4576 174.5134 58.8638 -158.8257 23.5728 76.5017 -101.0998 -39.3282 143.0703 54.1242 174.0924 -67.2029 178.3622 -61.6696 57.0351 -64.8124 55.1558 173.8605 -175.684 -55.4522 64.7047 57.9174 178.1492 -61.6939 -59.6814 60.5504 -179.2927 175.415 -68.8928 54.8377 51.5168 167.209 -69.0605 -65.0678 50.6244 174.3549 3.2486 -177.4305 -178.9902 0.3307 177.1645 -2.8301 -0.5119 179.4935 -177.9896 62.3181 -58.4923 -56.3279 -176.0203 63.1693 59.3687 -60.3236 178.866 -174.2898 66.1125 -54.483 -55.0906 -174.6883 64.7161 60.1974 -59.4002 -179.9958 179.5147 -0.7647 0.2521 179.9727 0.1119 -179.7147 -179.8935 0.2799 -0.6565 179.1156 179.6162 -0.6117 0.4811 -179.6921 -179.2875 0.5393 -61.7202 57.8426 178.2138 118.0442 -122.393 -2.0218 -148.8182 32.8843 -22.9645 158.738 95.7501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:17,18,12,13,22,8,9,19,14,6,11,15,20,5,16,7,10,21,4,3,2,1/E:(1,2)(3,4)(6,7)/CRV:8.3,9.3,12.3,15.3,16.3,17.3,18.3,20.1/rA:51OOO1NCCC3CCC3CCCC3C3C3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4;s4;s1s7;s2s6;s5;s5;s7;s10;s15;s8;s9;s14s16;s1;s2s3s20;s16;s5;s6;s6;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4059556 0.1456821 0.1297266 -9.96870 -9.95243 -9.95213 -9.92227 -9.91858 -9.91753 -9.90560 -9.89514 -9.89136 -9.89132 -9.89044 -9.88635 -9.88609 -9.88052 -9.87805 -9.86919 -9.86812 -1.03896 -0.98369 -0.95703 -0.83487 -0.78225 -0.73077 -0.71681 -0.69125 -0.68589 -0.67639 -0.66181 -0.63869 -0.61238 -0.60653 -0.58825 -0.56898 -0.55025 -0.53624 -0.50775 -0.50267 -0.49829 -0.47663 -0.46539 -0.44846 -0.44142 -0.42844 -0.42226 -0.41642 -0.40701 -0.40394 -0.38775 -0.38644 -0.37972 -0.37606 -0.37322 -0.37239 -0.36836 -0.36395 -0.36103 -0.34905 -0.34136 -0.33537 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80756 -18.79280 -18.77126 -13.98936 -10.03325 -9.96870 -9.95243 -9.95213 -9.92227 -9.91858 -9.91753 -9.90560 -9.89514 -9.89136 -9.89132 -9.89044 -9.88635 -9.88609 -9.88052 -9.87805 -9.86919 -9.86812 -1.03896 -0.98369 -0.95703 -0.83487 -0.78225 -0.73077 -0.71681 -0.69125 -0.68589 -0.67639 -0.66181 -0.63869 -0.61238 -0.60653 -0.58825 -0.56898 -0.55025 -0.53624 -0.50775 -0.50267 -0.49829 -0.47663 -0.46539 -0.44846 -0.44142 -0.42844 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1.1009 -1.9345 0.0545 2.2265 -131.3913 -135.9733 -128.5370 -1.5899 -0.8981 4.6747 0.5759 -4.0061 3.4302 -1.5899 -0.8981 4.6747 -130.0554 -111.8485 6.0781 -58.3138 -16.7312 -34.5629 -34.9756 -14.9529 -0.2944 0.4402 -8405.1174 -2337.5077 -1632.1100 509.7763 446.5405 401.0331 -257.1666 441.6461 -237.1615 -1762.7894 -1640.4398 -615.4753 -69.0280 144.7852 148.9512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:17,18,12,13,22,8,9,19,14,6,11,15,20,5,16,7,10,21,4,3,2,1/E:(1,2)(3,4)(6,7)/CRV:8.3,9.3,12.3,15.3,16.3,17.3,18.3,20.1/rA:51OOO1NCCC3CCC3CCCC3C3C3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4;s4;s1s7;s2s6;s5;s5;s7;s10;s15;s8;s9;s14s16;s1;s2s3s20;s16;s5;s6;s6;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4108727 0.1324700 0.1189270 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= 265 265 266 266 266 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 18145 NPrTT= 90649 LenC2= 15424 LenP2D= 46763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.15D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 265 265 265 265 265 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -981.891823936161 -981.949823345306 -0.057999409145 -982.232969269506 -0.283145924201 -981.100126455801 1.132842813705 -982.281621093282 -1.181494637482 -982.401351624418 -0.119730531135 -982.403291895362 -0.001940270944 -982.403563076917 -0.000271181555 -982.403602465191 -0.000039388273 -982.403606457180 -0.000003991989 -982.403605256050 0.000001201130 -982.403607198952 -0.000001942902 -982.403607232364 -0.000000033413 -982.403607334907 -0.000000102543 -982.403607338355 -0.000000003447 -982.403607338523 -0.000000000169 -982.403607338540 -0.000000000016 -982.403607338586 -0.000000000046 -982.403607339 18 9.783932875420e+02 -6.069464424271e+03 2.218509436446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114891. IVT= 253840 IEndB= 253840 NGot= 939524096 MDV= 187267886 LenX= 187267886 LenY= 187190161 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.33125575e-01 -7.61089096e-01 2.14560172e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 7 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 1 1 1 1 1 1 -0.006956107 0.007949897 -0.000363546 -0.005261181 -0.009988481 0.016837652 0.017130986 0.054047570 -0.044107324 -0.011183144 0.006517445 -0.009955292 0.003892147 0.011387131 0.007436641 0.007853108 -0.005116140 0.001341366 0.002388332 0.002215240 0.002002731 0.010417535 -0.006547365 0.008500021 0.001475706 -0.001647494 0.009949449 -0.009877184 0.007309466 -0.005884399 0.000983668 -0.005939140 0.003296132 -0.002915004 0.001078834 0.003461723 0.002750036 0.003724722 -0.003014802 -0.006685741 -0.001396905 -0.004613253 0.003100687 -0.003483304 0.003071125 0.002951237 -0.003017269 0.000057943 -0.002464303 0.001394639 -0.004297278 0.003501381 0.001410385 -0.000316475 -0.002769557 -0.002301594 -0.003036346 -0.004217871 0.016225879 0.009133431 -0.016857326 -0.039646253 0.045006915 0.005902593 -0.010307948 0.002280195 -0.004772522 -0.009926108 -0.006963581 0.002340672 0.000238272 -0.000273226 0.006007149 0.000873702 0.001319705 0.001213888 0.002474054 -0.002106580 -0.004787158 0.000327346 0.001252102 -0.000561384 -0.005008013 -0.001372821 -0.001591686 0.000983135 -0.001335403 0.004131947 0.000394950 -0.007910967 0.002531572 0.000488713 -0.002227625 -0.000068178 -0.001804455 0.005889460 -0.003229393 0.006614388 -0.001044337 -0.003095703 -0.005268724 -0.004733041 -0.003957714 0.006366299 -0.000345639 0.005372724 0.000719513 -0.001694155 -0.003779891 -0.005806810 -0.003872300 -0.003135617 0.000052785 -0.002151298 0.001526656 -0.000643188 0.000836066 0.000273059 -0.006427629 -0.002534016 0.002507349 0.003316083 -0.004148861 -0.006092420 0.001533722 0.002395191 0.003635250 0.005139637 -0.003720421 0.000954849 -0.003989231 -0.004742804 -0.000733714 -0.000037006 0.004581214 -0.000897188 -0.006059114 -0.002918602 0.004044757 0.001416602 -0.001052282 0.007233964 -0.005021675 0.001313135 0.003380872 0.001820387 0.002277320 -0.001365248 -0.003995897 0.002480931 -0.000246887 -0.002641051 -0.003983771 0.054047570 0.009070898 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -982.421814678219 -982.421818877650 -0.000004199431 -982.421818874218 0.000000003433 -982.421818880145 -0.000000005927 -982.421818880895 -0.000000000751 -982.421818880930 -0.000000000034 -982.421818880944 -0.000000000015 -982.421818881 7 9.774298745536e+02 -5.993942422847e+03 2.181372865760e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114891. IVT= 253840 IEndB= 253840 NGot= 939524096 MDV= 187267886 LenX= 187267886 LenY= 187190161 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.814974 -18.794497 -18.770966 -13.990488 -10.036967 -9.973018 -9.956298 -9.954987 -9.928058 -9.922119 -9.918348 -9.910565 -9.901332 -9.897491 -9.895084 -9.894369 -9.891054 -9.890939 -9.886633 -9.882901 -9.873890 -9.865012 -1.016629 -0.970671 -0.939427 -0.838470 -0.774715 -0.724274 -0.712474 -0.687737 -0.685447 -0.672159 -0.659511 -0.637462 -0.611996 -0.599810 -0.584803 -0.572032 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0.303030 0.305499 0.312534 0.313973 0.320213 0.322959 0.325498 0.331348 0.338301 0.347787 0.356026 0.359196 0.366131 0.368348 0.376457 0.383658 0.389425 0.392327 0.395609 0.399003 0.408871 0.415465 0.417178 0.421923 0.425719 0.433884 0.435875 0.442841 0.452534 0.458304 0.467769 0.470276 0.474692 0.488670 0.494622 0.498020 0.506281 0.520205 0.529119 0.536195 0.546105 0.569045 0.581290 0.600706 0.621555 0.639358 0.655457 0.665215 0.699416 0.711866 0.735245 0.747599 0.756945 0.760487 0.780716 0.791064 0.802443 0.831046 0.845819 0.857568 0.865182 0.889609 0.902190 0.909767 0.916889 0.928690 0.939988 0.949136 0.954084 0.963388 0.970172 0.983643 0.991020 1.005064 1.009777 1.024843 1.029449 1.057363 1.067988 1.071173 1.074145 1.080061 1.087754 1.091482 1.108029 1.110318 1.112918 1.123506 1.130593 1.136453 1.142136 1.158219 1.164574 1.177062 1.184678 1.192847 1.212495 1.221948 1.234900 1.252364 1.259554 1.296829 1.316490 1.353955 1.373222 1.380896 1.412257 1.471101 1.482761 1.492363 1.705523 1.745465 1.839907 22.323919 22.399938 22.476426 22.527753 22.549838 22.555440 22.565347 22.593890 22.602569 22.617030 22.635519 22.647045 22.651745 22.657457 22.695753 22.722583 22.725677 22.817101 31.529314 41.511319 41.536168 41.575992 29.115773 29.115932 29.116779 22.049794 15.956480 15.956978 15.955196 15.958136 15.957880 15.959400 15.959170 15.956180 15.954251 15.952936 15.958923 15.954436 15.955922 15.954731 15.957407 15.957099 15.956900 15.957035 2.477192 2.537230 2.828328 1.727780 1.519039 1.474437 1.560216 1.574523 1.404369 1.478507 1.649611 1.610570 1.530425 1.354292 1.603760 1.376921 1.475815 1.612885 1.536393 1.380763 1.504894 1.459212 1.519703 1.219211 1.197215 1.267337 1.166903 1.401144 1.385245 1.668950 1.397592 1.283983 1.147122 1.244442 1.042809 1.126257 1.036862 1.333474 1.131998 1.322951 1.390708 1.239815 1.194397 1.174673 1.333998 1.548304 1.231334 1.228925 1.392215 1.389735 1.397666 1.726553 1.246987 1.317124 1.350983 1.509921 1.944235 1.958446 2.359278 1.252595 1.594636 1.744711 2.292929 1.442980 1.587768 2.182362 1.331278 1.608452 1.367153 1.163307 1.180945 1.416649 1.143830 1.170472 1.324155 1.175283 1.387780 1.482810 1.240498 1.263472 1.158063 1.087811 1.401286 1.308817 1.642237 1.194564 1.189675 1.361864 1.238895 1.179392 1.016440 1.141160 1.176043 1.387682 1.137290 1.108273 1.015631 1.331849 1.351903 1.458778 1.137959 1.197051 1.467004 1.381138 1.393795 1.373826 1.537734 1.385845 1.333086 1.267497 1.408414 1.378790 1.270549 1.230080 1.217242 1.584630 1.746442 1.545066 1.501488 1.635754 1.562591 1.676688 1.366397 1.661568 1.533514 1.572488 1.880002 1.546985 1.683539 1.759275 1.841931 1.526036 1.662423 1.494695 1.911723 1.940736 1.773489 2.037491 2.185810 1.934021 2.314771 1.894476 2.135520 2.043346 1.813970 1.801586 2.123560 2.219986 2.187368 2.190471 2.087250 2.304543 2.331975 1.930343 2.006274 1.873555 2.767024 2.115550 1.949546 1.999280 1.695609 1.970021 2.178060 2.099041 2.100470 2.668584 2.853894 2.678579 2.108130 2.631906 1.971925 2.449193 2.278878 2.252123 2.196922 2.570236 2.456404 2.638351 2.627626 2.684023 2.736064 2.850462 2.998554 2.907646 2.887471 2.941480 2.864387 2.871389 2.940152 3.006088 2.948609 2.872638 2.951845 2.873879 2.859093 3.034055 2.809905 2.730947 2.737314 2.829371 2.616422 2.756952 2.632438 2.608423 2.534911 2.682274 2.691340 2.815858 2.663541 2.681439 2.796064 2.666994 2.670654 2.655116 2.722740 2.739254 2.867318 2.767222 2.979579 2.713707 2.787681 2.858480 2.659299 2.844428 2.767969 2.753034 2.834194 2.984133 3.173749 3.041967 3.917816 5.139484 5.111889 5.422553 57.409047 57.405330 57.405798 57.407063 57.403207 57.406528 57.397760 57.405620 57.405868 57.381811 57.385870 57.383418 57.389819 57.395526 57.389226 57.397660 57.394211 57.385568 80.071704 105.846904 105.841936 105.840523 9.774298745536D+02 PT22045.600S 2017-11-10T04:18:23.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13227 0.85937 0.94197 0.89677 1.14587 1.12964 1.17844 0.33261 0.30862 0.33277 1.13235 0.85932 0.94814 0.87854 1.07390 1.15205 1.21802 0.25353 0.29832 0.43971 1.13245 0.85920 0.97561 0.83139 1.21570 1.14238 1.05315 0.37407 0.30537 0.29303 1.15948 0.83080 0.83505 0.76818 0.98319 0.90848 1.09428 0.17146 0.04888 0.30184 1.17427 0.81411 0.71993 0.59966 0.87120 0.88564 0.88130 0.04763 0.15167 0.07071 1.17432 0.81418 0.73299 0.64522 0.83677 0.93084 0.86971 0.08737 0.18926 0.08470 1.17433 0.81386 0.75125 0.41975 0.86383 0.91645 0.83131 -0.08449 -0.10962 0.04624 1.17435 0.81424 0.73355 0.62035 0.92831 0.82180 0.87184 0.18698 0.11198 0.12392 1.17435 0.81423 0.73349 0.61989 0.86455 0.85157 0.90619 0.06497 0.12804 0.16659 1.17440 0.81374 0.77257 0.33483 0.91353 0.80297 0.84079 0.01781 0.05211 0.08978 1.17446 0.81403 0.75532 0.60635 0.73318 0.96513 0.87942 0.08994 0.19266 0.10750 1.17424 0.81429 0.72825 0.68019 0.87171 0.92414 0.92106 0.14305 0.22175 0.23509 1.17424 0.81429 0.72831 0.67966 0.92794 0.91946 0.86950 0.25280 0.21237 0.13369 1.17434 0.81396 0.75174 0.52936 0.88619 0.91860 0.82929 0.22519 0.04020 0.22555 1.17425 0.81391 0.74419 0.54251 0.90728 0.90250 0.85936 0.25059 0.13023 0.27057 1.17437 0.81395 0.75708 0.37691 0.87175 0.89909 0.82408 -0.10721 -0.12817 0.03538 1.17421 0.81439 0.72692 0.66833 0.91068 0.92515 0.89314 0.20129 0.22143 0.15546 1.17422 0.81433 0.72735 0.67193 0.87101 0.92015 0.93144 0.13286 0.22343 0.23799 1.17432 0.81403 0.74564 0.55466 0.87650 0.92576 0.84141 0.11382 0.19352 0.20079 1.17432 0.81409 0.74418 0.67647 0.77825 0.99756 0.84673 0.06520 0.23836 0.11058 1.17455 0.81390 0.80917 0.21466 0.87798 0.79492 0.80833 0.05272 0.07833 0.10778 1.17416 0.81428 0.72444 0.72237 0.91559 0.90312 0.93024 0.22487 0.18263 0.23847 0.50642 0.23886 0.51213 0.24543 0.51259 0.25388 0.51444 0.26933 0.51465 0.27040 0.51492 0.27165 0.51574 0.28900 0.51272 0.24936 0.51312 0.25735 0.51467 0.25672 0.51571 0.26820 0.51666 0.27552 0.51576 0.26873 0.51414 0.25246 0.51666 0.27507 0.51999 0.24409 0.51344 0.19350 0.51250 0.26601 0.51511 0.26333 0.51528 0.25179 0.51379 0.27061 0.51644 0.26826 0.51033 0.25631 0.52100 0.24531 0.50928 0.25044 0.50700 0.24678 0.51422 0.26599 0.51013 0.25184 0.51207 0.26302 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O N 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 H H H H H H -0.258326 -0.253881 -0.182376 -0.101645 -0.216112 -0.365363 0.377099 -0.387323 -0.323869 0.187465 -0.317992 -0.713780 -0.712272 -0.394431 -0.595386 0.482777 -0.690994 -0.704706 -0.440431 -0.445750 0.267654 -0.830177 0.254715 0.242438 0.233528 0.216230 0.214946 0.213431 0.195257 0.237919 0.229531 0.228610 0.216094 0.207818 0.215505 0.233401 0.208272 0.235919 0.293064 0.221491 0.221559 0.232924 0.215602 0.215291 0.233364 0.233687 0.240282 0.246220 0.219786 0.238025 0.224910 0.00000 -9.97302 -9.95630 -9.95499 -9.92806 -9.92212 -9.91835 -9.91056 -9.90133 -9.89749 -9.89508 -9.89437 -9.89105 -9.89094 -9.88663 -9.88290 -9.87389 -9.86501 -1.01663 -0.97067 -0.93943 -0.83847 -0.77472 -0.72427 -0.71247 -0.68774 -0.68545 -0.67216 -0.65951 -0.63746 -0.61200 -0.59981 -0.58480 -0.57203 -0.54557 -0.53535 -0.50811 -0.50224 -0.49642 -0.47053 -0.45856 -0.44759 -0.44064 -0.42568 -0.42518 -0.41284 -0.41151 -0.40022 -0.38678 -0.38261 -0.38212 -0.37251 -0.37133 -0.36973 -0.36934 -0.36168 -0.35252 -0.34252 -0.34140 -0.33435 -0.33356 -0.32683 -0.32284 -0.32046 -0.31704 -0.31193 -0.30455 -0.30251 -0.29787 -0.29308 -0.29108 -0.28387 -0.27628 -0.26912 -0.26508 -0.26473 -0.23730 -0.20918 -0.18661 -0.16277 -0.06023 -0.02787 -0.01831 0.03144 0.05780 0.06640 0.07735 0.08373 0.09458 0.09874 0.09955 0.10072 0.10777 0.11096 0.11452 0.12713 0.12783 0.13103 0.13516 0.13611 0.13805 0.14258 0.14896 0.15094 0.15574 0.15762 0.15819 0.16074 0.16743 0.16824 0.17086 0.17310 0.17673 0.18215 0.18523 0.18718 0.19251 0.19522 0.19843 0.19914 0.20213 0.20991 0.21351 0.21828 0.22598 0.22868 0.22959 0.23901 0.24028 0.24153 0.25146 0.25687 0.26165 0.26774 0.27763 0.28415 0.28897 0.29544 0.30244 0.30303 0.30550 0.31253 0.31397 0.32021 0.32296 0.32550 0.33135 0.33830 0.34779 0.35603 0.35920 0.36613 0.36835 0.37646 0.38366 0.38943 0.39233 0.39561 0.39900 0.40887 0.41547 0.41718 0.42192 0.42572 0.43388 0.43588 0.44284 0.45253 0.45830 0.46777 0.47028 0.47469 0.48867 0.49462 0.49802 0.50628 0.52021 0.52912 0.53620 0.54610 0.56904 0.58129 0.60071 0.62155 0.63936 0.65546 0.66521 0.69942 0.71187 0.73525 0.74760 0.75695 0.76049 0.78072 0.79106 0.80244 0.83105 0.84582 0.85757 0.86518 0.88961 0.90219 0.90977 0.91689 0.92869 0.93999 0.94914 0.95408 0.96339 0.97017 0.98364 0.99102 1.00506 1.00978 1.02484 1.02945 1.05736 1.06799 1.07117 1.07415 1.08006 1.08775 1.09148 1.10803 1.11032 1.11292 1.12351 1.13059 1.13645 1.14214 1.15822 1.16457 1.17706 1.18468 1.19285 1.21249 1.22195 1.23490 1.25236 1.25955 1.29683 1.31649 1.35395 1.37322 1.38090 1.41226 1.47110 1.48276 1.49236 1.70552 1.74547 1.83991 22.32392 22.39994 22.47643 22.52775 22.54984 22.55544 22.56535 22.59389 22.60257 22.61703 22.63552 22.64705 22.65175 22.65746 22.69575 22.72258 22.72568 22.81710 31.52931 41.51132 41.53617 41.57599 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 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1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13233 0.85934 0.94367 0.91090 1.08702 1.16687 1.17679 0.28649 0.35586 0.34330 1.13242 0.85927 0.95127 0.89775 1.01388 1.20043 1.19663 0.19540 0.40854 0.40981 1.13255 0.85912 0.97858 0.85642 1.26733 1.05341 1.05127 0.43183 0.33705 0.24955 1.15934 0.83102 0.82431 0.72983 1.05603 0.96498 1.00344 0.21870 0.13260 0.17641 1.17431 0.81412 0.72236 0.59177 0.85484 0.85197 0.91598 0.00904 0.07180 0.15503 1.17433 0.81422 0.73508 0.62478 0.85701 0.91020 0.86971 0.13478 0.14313 0.09954 1.17437 0.81388 0.75168 0.43811 0.86168 0.89995 0.82837 -0.05060 -0.08266 0.05040 1.17435 0.81427 0.73374 0.62121 0.89784 0.79935 0.92405 0.16053 0.07935 0.17983 1.17434 0.81426 0.73303 0.61825 0.90026 0.88016 0.84445 0.11456 0.14397 0.09689 1.17445 0.81378 0.77091 0.35385 0.90585 0.82098 0.80520 -0.01052 0.05345 0.08182 1.17449 0.81402 0.75389 0.62053 0.73184 0.95561 0.87631 0.09740 0.13636 0.15092 1.17426 0.81430 0.72387 0.70584 0.87061 0.91997 0.91228 0.15024 0.24228 0.21446 1.17427 0.81431 0.72562 0.69532 0.92197 0.88162 0.89363 0.22355 0.17479 0.19582 1.17438 0.81399 0.75098 0.55505 0.89529 0.89429 0.82611 0.20132 0.04799 0.20244 1.17428 0.81395 0.74113 0.56651 0.89820 0.88994 0.86172 0.21624 0.10300 0.24183 1.17442 0.81400 0.75571 0.40522 0.87278 0.87586 0.82324 -0.08511 -0.11891 0.01482 1.17426 0.81440 0.72587 0.67735 0.90309 0.89638 0.90493 0.19103 0.19222 0.19972 1.17425 0.81435 0.72591 0.68221 0.87659 0.91334 0.91743 0.14624 0.22395 0.21707 1.17437 0.81405 0.74722 0.55906 0.87496 0.90543 0.83983 0.13705 0.20704 0.22435 1.17434 0.81412 0.74359 0.66134 0.74310 0.99592 0.87661 0.06184 0.22692 0.12979 1.17466 0.81392 0.80959 0.24579 0.84486 0.74806 0.83956 0.05619 0.13471 0.07551 1.17420 0.81428 0.72294 0.73436 0.91431 0.88705 0.92712 0.22467 0.17896 0.24198 0.51360 0.26000 0.51223 0.25620 0.51568 0.26707 0.51685 0.26802 0.51730 0.26225 0.51713 0.25874 0.51355 0.29439 0.51469 0.24703 0.51060 0.25221 0.51088 0.26672 0.51108 0.27206 0.51175 0.28697 0.51181 0.28527 0.50924 0.22924 0.51037 0.28346 0.51765 0.24471 0.51551 0.24286 0.50873 0.27347 0.51138 0.26549 0.51169 0.27089 0.50925 0.27563 0.51257 0.27548 0.50863 0.26472 0.51688 0.25589 0.50911 0.25043 0.50852 0.23196 0.50826 0.26794 0.50856 0.26300 0.51133 0.26244 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O N 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 H H H H H H -0.262568 -0.265399 -0.217109 -0.096664 -0.161209 -0.362768 0.314817 -0.384515 -0.320167 0.230257 -0.311382 -0.728098 -0.700895 -0.361841 -0.506789 0.467971 -0.679262 -0.691352 -0.483351 -0.427577 0.257148 -0.819851 0.226396 0.231569 0.217244 0.215127 0.220449 0.224125 0.192064 0.238284 0.237184 0.222401 0.216861 0.201284 0.202915 0.261522 0.206172 0.237645 0.241628 0.217806 0.223124 0.217424 0.215112 0.211948 0.226645 0.227226 0.240459 0.259518 0.223803 0.228442 0.226224 0.00000 7.85157878e-01 -8.63065953e-01 1.54707806e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9957 -2.1937 0.3932 2.9916 -129.1070 -133.1921 -129.9341 -3.8013 0.6878 4.5146 1.6375 -2.4477 0.8103 -3.8013 0.6878 4.5146 -109.8744 -86.9412 2.4870 -34.3124 -29.5431 -32.4373 -29.3600 -12.9686 3.4128 -1.8866 -9161.3098 -2585.8635 -1501.0237 574.2055 528.6260 653.9070 -254.1512 519.4389 -264.4083 -1882.5543 -1746.9320 -658.6016 -59.1496 188.7921 238.6292 0 -982.4218189 6.884E-9 2.743E-6 1.2174086,-1.8198254,0.6024168,-2.8261702,0.511357,3.3565252 C01 [X(C18H29N1O3)] 0.7851579 -0.863066 0.1547078 @ -0.000003958 -0.000005447 0.000007871 -0.000002151 -0.000008293 -0.000007857 0.000000344 0.000000240 0.000001473 -0.000004068 0.000010017 0.000002280 -0.000005966 -0.000004985 -0.000000060 0.000001663 -0.000000237 0.000002104 0.000000875 -0.000001547 -0.000000872 0.000002305 -0.000005608 -0.000000561 0.000001886 -0.000002301 -0.000000919 0.000007557 -0.000002801 -0.000007488 0.000001031 0.000003904 0.000004315 0.000000518 -0.000001658 -0.000000830 0.000001798 0.000003195 -0.000000573 -0.000000327 0.000000774 0.000001335 -0.000000042 0.000005537 0.000001852 -0.000004379 -0.000001931 -0.000006676 0.000002885 0.000004925 0.000000122 0.000001732 0.000002489 -0.000000494 0.000002975 -0.000002853 0.000002196 0.000001414 -0.000001341 -0.000003423 -0.000006445 -0.000000210 0.000002399 0.000000977 -0.000000918 -0.000002722 -0.000001620 -0.000002217 0.000002029 0.000000554 0.000001048 -0.000000817 -0.000001032 0.000001379 0.000002980 0.000000022 0.000000378 -0.000000371 0.000000420 -0.000000471 0.000001459 0.000000911 0.000003719 0.000001338 0.000000593 0.000002482 0.000000629 0.000002675 -0.000001481 -0.000001421 -0.000003482 0.000000950 0.000002302 -0.000000568 -0.000001347 -0.000001137 -0.000000382 -0.000002514 -0.000000070 0.000000269 -0.000000607 0.000001175 -0.000000401 -0.000002648 0.000001775 -0.000002350 -0.000000564 0.000000720 -0.000001090 -0.000001359 0.000001392 0.000001244 -0.000001649 -0.000000523 0.000001784 -0.000000242 -0.000000300 0.000001399 0.000001732 -0.000001704 0.000000481 0.000002484 -0.000000037 0.000001851 0.000000155 -0.000001813 0.000000370 0.000002549 0.000002547 -0.000002392 0.000006855 0.000001174 -0.000000715 0.000002183 0.000001762 0.000000975 0.000000543 -0.000002222 -0.000001236 -0.000002761 -0.000000181 -0.000002029 -0.000000009 -0.000000264 0.000000958 0.000000879 -0.000000368 -0.000000071 -0.000000890 -0.000001772 0.000002237 0.000000472 -0.000001755 278.1974999999998 AuxInfo=1/0/N:17,18,12,13,22,8,9,19,14,6,11,15,20,5,16,7,10,21,4,3,2,1/E:(1,2)(3,4)(6,7)/CRV:8.3,9.3,12.3,15.3,16.3,17.3,18.3,20.1/rA:51OOO1NCCC3CCC3CCCC3C3C3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4;s4;s1s7;s2s6;s5;s5;s7;s10;s15;s8;s9;s14s16;s1;s2s3s20;s16;s5;s6;s6;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000208499 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C18H29NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 0 1 AuxInfo=1/0/N:17,18,12,13,22,8,9,19,14,6,11,15,20,5,16,7,10,21,4,3,2,1/E:(1,2)(3,4)(6,7)/CRV:8.3,9.3,12.3,15.3,16.3,17.3,18.3,20.1/rA:51OOO1NCCC3CCC3CCCC3C3C3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4;s4;s1s7;s2s6;s5;s5;s7;s10;s15;s8;s9;s14s16;s1;s2s3s20;s16;s5;s6;s6;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24362.inp" -scrdir="/scratch/" chk=000208499-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 000208499 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 16 16 16 14 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 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000265 0.000051 0.083107 0.024243 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.295010e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1852.7178394465 278 644 278 84 84 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 51 51 51 1.00e+00 60 F C18H29NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:17,18,12,13,22,8,9,19,14,6,11,15,20,5,16,7,10,21,4,3,2,1/E:(1,2)(3,4)(6,7)/CRV:8.3,9.3,12.3,15.3,16.3,17.3,18.3,20.1/rA:51OOO1NCCC3CCC3CCCC3C3C3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4;s4;s1s7;s2s6;s5;s5;s7;s10;s15;s8;s9;s14s16;s1;s2s3s20;s16;s5;s6;s6;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4108727 0.1324700 0.1189270 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= 18145 NPrTT= 90649 LenC2= 15424 LenP2D= 46763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.15D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 265 265 265 265 265 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -981.922981494526 -981.921690763787 0.001290730739 -982.205932758140 -0.284241994352 -981.279020526940 0.926912231199 -982.341793905595 -1.062773378655 -982.417086201403 -0.075292295809 -982.421450124019 -0.004363922615 -982.421750848021 -0.000300724002 -982.421790684934 -0.000039836913 -982.421840088099 -0.000049403165 -982.421837699922 0.000002388177 -982.421840923887 -0.000003223965 -982.421840820737 0.000000103150 -982.421840975027 -0.000000154289 -982.421840978117 -0.000000003090 -982.421840978230 -0.000000000113 -982.421840978278 -0.000000000048 -982.421840978279 -0.000000000001 -982.421840978 18 9.774297526089e+02 -5.993942743428e+03 2.181373310394e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115359. IVT= 254308 IEndB= 254308 NGot= 939524096 MDV= 187267418 LenX= 187267418 LenY= 187189693 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523304 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762875883. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 3.04D+02 7.21D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 1.11D+02 3.14D+00. 153 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 2.10D-01 3.89D-02. 153 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 7.71D-05 7.67D-04. 72 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 6.24D-09 4.87D-06. 3 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 4.78D-13 6.79D-08. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 4.26D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 690 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.453 13.768 218.490 -20.571 1.095 175.980 366.152 28.556 380.309 -57.334 11.188 322.344 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5517.100S 2017-11-10T04:52:31.000+01:00 -18.81496 -18.79450 -18.77093 -13.99047 -10.03694 -9.97301 -9.95632 -9.95498 -9.92805 -9.92212 -9.91835 -9.91057 -9.90135 -9.89750 -9.89509 -9.89438 -9.89105 -9.89095 -9.88663 -9.88290 -9.87390 -9.86501 -1.01661 -0.97067 -0.93941 -0.83847 -0.77472 -0.72428 -0.71247 -0.68774 -0.68544 -0.67216 -0.65951 -0.63746 -0.61200 -0.59981 -0.58480 -0.57203 -0.54557 -0.53535 -0.50811 -0.50223 -0.49643 -0.47052 -0.45855 -0.44759 -0.44064 -0.42567 -0.42518 -0.41284 -0.41150 -0.40021 -0.38677 -0.38261 -0.38212 -0.37251 -0.37133 -0.36973 -0.36933 -0.36167 -0.35252 -0.34252 -0.34140 -0.33434 -0.33355 -0.32683 -0.32284 -0.32045 -0.31704 -0.31192 -0.30455 -0.30251 -0.29787 -0.29307 -0.29107 -0.28387 -0.27628 -0.26912 -0.26508 -0.26472 -0.23727 -0.20918 -0.18662 -0.16276 -0.06022 -0.02788 -0.01831 0.03145 0.05781 0.06641 0.07735 0.08373 0.09457 0.09873 0.09957 0.10072 0.10778 0.11096 0.11452 0.12714 0.12783 0.13104 0.13516 0.13610 0.13805 0.14259 0.14896 0.15094 0.15574 0.15763 0.15819 0.16074 0.16743 0.16824 0.17087 0.17311 0.17673 0.18214 0.18523 0.18717 0.19251 0.19522 0.19840 0.19913 0.20212 0.20991 0.21351 0.21828 0.22598 0.22867 0.22961 0.23901 0.24029 0.24153 0.25145 0.25686 0.26167 0.26775 0.27762 0.28414 0.28897 0.29545 0.30245 0.30301 0.30549 0.31256 0.31398 0.32023 0.32295 0.32550 0.33134 0.33829 0.34780 0.35599 0.35921 0.36611 0.36832 0.37645 0.38367 0.38943 0.39233 0.39563 0.39901 0.40886 0.41550 0.41718 0.42191 0.42579 0.43387 0.43588 0.44283 0.45255 0.45830 0.46777 0.47028 0.47473 0.48865 0.49462 0.49804 0.50626 0.52019 0.52911 0.53619 0.54614 0.56905 0.58128 0.60066 0.62155 0.63935 0.65547 0.66521 0.69943 0.71193 0.73520 0.74760 0.75692 0.76045 0.78071 0.79109 0.80244 0.83105 0.84582 0.85756 0.86518 0.88961 0.90219 0.90977 0.91689 0.92867 0.93998 0.94913 0.95408 0.96340 0.97017 0.98364 0.99103 1.00505 1.00978 1.02487 1.02945 1.05734 1.06799 1.07117 1.07414 1.08006 1.08776 1.09149 1.10803 1.11032 1.11290 1.12351 1.13060 1.13646 1.14213 1.15822 1.16457 1.17706 1.18468 1.19284 1.21250 1.22203 1.23491 1.25237 1.25955 1.29682 1.31649 1.35395 1.37325 1.38090 1.41226 1.47110 1.48276 1.49237 1.70554 1.74548 1.83988 22.32391 22.39996 22.47643 22.52776 22.54984 22.55545 22.56535 22.59389 22.60256 22.61704 22.63552 22.64705 22.65175 22.65746 22.69575 22.72257 22.72567 22.81709 31.52933 41.51134 41.53620 41.57599 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O N 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 H H H H H H -0.262441 -0.265439 -0.217162 -0.096900 -0.161015 -0.362662 0.314765 -0.384442 -0.319993 0.229965 -0.311350 -0.728200 -0.701067 -0.361838 -0.506768 0.467967 -0.679226 -0.691417 -0.483282 -0.427643 0.257300 -0.819799 0.226375 0.231563 0.217210 0.215114 0.220451 0.224119 0.192042 0.238245 0.237186 0.222414 0.216878 0.201302 0.202934 0.261548 0.206208 0.237648 0.241718 0.217792 0.223126 0.217396 0.215116 0.211961 0.226653 0.227223 0.240452 0.259541 0.223791 0.228425 0.226217 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 O O O N C C C C C C C C C C C C C C C C C C -0.262441 -0.265439 -0.217162 -0.096900 0.065360 0.086110 0.314765 0.051124 0.096168 0.229965 0.164081 -0.087607 -0.030378 -0.124190 -0.265050 0.467967 -0.020911 -0.037688 -0.256059 0.072350 0.257300 -0.141366 0.00000 9.16423798e-01 5.40867123e-01 -5.02558228e-01 2.48453187e+02 1.37683888e+01 2.18490398e+02 -2.05706036e+01 1.09544507e+00 1.75980032e+02 -8.0449 -5.7068 -4.3353 -0.0008 -0.0002 0.0002 11.4214 14.0101 15.3547 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2876 13.4503 15.1502 29.0736 37.7838 44.3676 59.9018 61.5799 67.9301 91.9785 96.2968 102.4945 139.1364 164.6666 170.6034 204.4039 212.8349 219.6299 242.9447 246.2985 266.4876 274.1429 276.2119 281.3768 291.0461 296.7977 315.7013 362.6142 383.1083 399.1839 404.3089 435.0437 458.1632 488.2113 496.4506 503.6416 531.4568 563.2554 588.3160 599.4468 674.4674 692.1845 717.2566 743.1130 747.0276 771.6104 788.1471 798.9991 821.9627 841.6376 864.7388 880.6832 891.8064 903.2275 915.9095 924.4219 949.3827 958.5891 974.5227 994.7180 1005.6639 1031.2527 1036.6482 1046.0218 1059.2359 1061.0034 1068.2517 1075.7858 1087.7982 1091.9724 1115.0582 1117.5179 1123.4323 1159.7537 1165.2255 1181.1518 1205.8364 1219.6761 1236.4599 1246.6580 1257.2474 1278.4631 1286.2447 1294.2517 1297.1210 1319.6641 1327.8369 1335.3970 1341.8727 1344.1309 1369.7738 1374.3832 1374.7594 1381.4008 1385.0500 1385.9953 1392.8056 1395.3162 1409.2418 1447.9465 1453.9836 1457.3237 1467.0860 1468.3576 1469.6295 1471.1967 1472.5672 1475.0129 1477.0463 1481.2071 1486.3670 1488.7306 1491.5439 1497.7323 1504.3430 1587.7077 1619.1121 1655.2482 2878.7476 2912.8927 2968.0542 2971.4283 2974.1923 2976.4765 2983.4643 2991.6853 2994.4801 3009.9669 3024.8959 3035.2604 3041.2009 3043.6332 3043.9706 3061.7286 3069.5496 3071.3606 3075.0206 3077.1882 3080.9757 3081.7505 3082.9758 3089.2715 3090.3632 3125.7162 3130.8252 3135.7262 3154.1473 4.2711 3.2263 3.6944 3.3942 2.9045 3.9645 1.6006 1.5881 6.0815 2.7197 3.1471 3.0113 3.3012 1.5270 4.0343 2.1676 1.3356 2.7130 1.6185 1.7737 3.0035 1.9271 1.0885 2.0322 3.4073 2.7877 3.4846 2.9943 3.6586 2.3655 2.7764 3.3686 3.4059 2.8639 3.5679 2.9181 4.9184 4.1054 4.0012 3.3941 4.2147 3.8504 5.0122 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