Gaussian 09 GINC-KIMIK2068 CBGUSER 000218716 EM64L-G09RevD.01 28-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 264.1940999999998 0 1 AuxInfo=1/0/N:15,13,14,10,8,9,5,6,18,19,20,21,11,7,16,17,12,4,3,2,1/E:(2,3)(5,6)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,15.3,16.3,17.3,20.1/rA:49OO1NNCCCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s3;s3;s5;s1s6;s2s4s7;s8;s9;s10;s4;s1;s16;s16;s17s18;s17s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s4;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18807.inp" -scrdir="/scratch/" chk=000218716.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000218716 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 16 16 14 14 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 15.9949146 15.9949146 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 11 17 12 7 8 9 12 16 45 6 10 22 23 11 24 25 12 26 27 13 28 29 14 30 31 15 32 33 34 35 36 37 38 39 40 41 42 43 44 18 19 20 21 20 46 21 47 48 49 1.4612 1.3772 1.2202 1.4929 1.5023 1.5033 1.3978 1.4333 1.0288 1.5317 1.5355 1.1074 1.1074 1.5274 1.1092 1.1092 1.5348 1.1149 1.1138 1.5265 1.1122 1.1146 1.5287 1.1117 1.1136 1.5267 1.108 1.108 1.1025 1.1025 1.0982 1.0979 1.0957 1.0982 1.0964 1.0955 1.096 1.096 1.0961 1.4057 1.4135 1.3984 1.4123 1.3985 1.0886 1.386 1.0979 1.0845 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 7 7 8 12 12 16 6 6 6 10 10 22 5 5 5 11 11 24 3 3 3 12 12 26 3 3 3 13 13 28 3 3 3 14 14 30 5 5 5 15 15 32 1 1 1 6 6 34 2 2 4 8 8 8 36 36 37 9 9 9 39 39 40 10 10 10 42 42 43 4 4 18 1 1 20 16 16 20 16 16 21 17 17 18 17 17 19 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 17 8 9 9 16 45 45 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 6 34 35 34 35 35 4 7 7 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 18 19 19 20 21 21 20 46 46 21 47 47 18 48 48 19 49 49 118.0111 111.7637 110.8404 111.3347 125.9364 117.4071 116.0493 111.1983 110.1287 110.1292 109.6664 109.6662 105.9149 111.0271 110.8279 110.8283 109.4631 109.4701 105.0487 110.6874 113.7951 111.4242 107.4893 107.3158 105.7808 111.2129 112.4501 107.1352 109.9683 109.1519 106.7363 109.9097 112.6957 108.3321 110.159 108.9783 106.6388 111.6447 109.8762 109.8764 109.745 109.7454 105.7856 102.625 108.667 108.6576 112.8593 112.8601 110.7222 123.637 120.3938 115.8724 111.5533 112.4782 110.8767 106.9703 107.4857 107.2112 111.1757 112.126 110.9065 106.9245 107.7832 107.7113 111.6937 111.6932 111.1145 107.4243 107.3392 107.339 117.6119 122.2233 120.157 125.7426 112.7552 121.5021 120.3308 120.645 119.0242 119.8795 119.9759 120.1443 118.7975 121.7391 119.4633 119.3328 119.3086 121.3586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 11 11 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 16 16 45 45 12 12 45 45 10 10 10 22 22 22 23 23 23 6 6 6 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 3 3 26 26 27 27 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 4 4 19 19 4 4 18 18 1 1 21 21 1 1 20 20 16 16 46 46 16 16 47 47 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 11 11 11 17 17 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 16 16 16 16 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 6 34 35 20 21 12 26 27 12 26 27 13 28 29 13 28 29 14 30 31 14 30 31 2 7 2 7 18 19 18 19 11 24 25 11 24 25 11 24 25 15 32 33 15 32 33 15 32 33 1 34 35 1 34 35 1 34 35 2 4 2 4 2 4 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 20 46 20 46 21 47 21 47 18 48 18 48 19 49 19 49 17 48 17 48 17 49 17 49 179.9224 60.1952 -60.3538 0.0884 -179.9552 90.9442 -30.227 -149.7193 -144.226 94.6028 -24.8895 -64.4242 59.4061 176.3711 171.0214 -65.1483 51.8167 161.3476 -75.3695 42.3756 -73.5802 49.7027 167.4477 3.0996 179.5268 173.776 -9.7968 173.0831 -7.9307 2.2951 -178.7187 179.9682 -58.1503 58.0774 -58.2558 63.6257 179.8534 58.1921 -179.9264 -63.6987 179.9886 -58.0093 57.986 57.9439 179.946 -64.0587 -57.9661 64.036 -179.9688 179.8548 -63.3771 63.0973 57.1806 173.9487 -59.5769 -57.4657 59.3025 -174.2231 -145.9818 37.4666 -21.1504 162.298 92.2348 -84.3168 -49.7791 70.4233 -169.5414 -175.0092 -54.8068 65.2285 68.2134 -171.5842 -51.5489 -50.7416 68.8962 -170.6486 -175.4994 -55.8616 64.5936 67.8332 -172.529 -52.0738 -60.1672 60.1703 -179.9987 177.7552 -61.9073 57.9237 61.9108 -177.7517 -57.9207 178.7961 -1.1462 -0.212 179.8457 -178.8214 1.3866 0.1397 -179.6524 179.9725 0.0075 0.0197 -179.9453 179.9511 -0.06 -0.0905 179.8984 0.1313 -179.9029 -179.9255 0.0403 0.0098 -179.9789 179.8015 -0.1872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 294 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 49 49 49 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= 16653 NPrTT= 83146 LenC2= 12414 LenP2D= 38137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.05D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00178 0.00279 0.00306 0.00340 0.00391 0.00413 0.00544 0.00679 0.00856 0.01038 0.01136 0.01452 0.01722 0.01826 0.01988 0.02018 0.02025 0.02069 0.02073 0.02108 0.02118 0.02159 0.02211 0.03472 0.03491 0.03569 0.03614 0.04067 0.04293 0.04562 0.04802 0.04809 0.04835 0.05014 0.05281 0.05416 0.05466 0.05484 0.05498 0.05525 0.05556 0.05659 0.05699 0.05800 0.06549 0.08256 0.08335 0.08384 0.09414 0.09560 0.10087 0.11018 0.12125 0.12194 0.12240 0.12780 0.12961 0.13507 0.13963 0.14373 0.15039 0.15757 0.15832 0.15953 0.15999 0.16002 0.16004 0.16006 0.16010 0.16021 0.16063 0.16088 0.16271 0.18783 0.19942 0.21087 0.21865 0.21901 0.21941 0.22009 0.22833 0.23064 0.23246 0.23695 0.24097 0.24504 0.25141 0.25444 0.25862 0.28003 0.28942 0.29395 0.29587 0.29688 0.29890 0.30190 0.31296 0.32126 0.32230 0.32259 0.32367 0.32472 0.32573 0.32652 0.32686 0.32750 0.32817 0.32826 0.32872 0.32916 0.33320 0.33408 0.33474 0.33617 0.33939 0.33959 0.34046 0.34122 0.34134 0.34177 0.34259 0.34284 0.34466 0.34864 0.34957 0.35345 0.36069 0.38484 0.40557 0.41325 0.41881 0.43771 0.44348 0.44795 0.45314 0.47649 0.48668 0.52283 0.74775 0.88807 RFO step: Lambda=-6.86968250D-08. 1 2 3 0.00133672 0.00000108 0.00000000 0.00000086 0.00000004 0.00000004 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 A83 A84 A85 A86 A87 A88 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 2.78419 2.65653 2.39955 2.81090 2.82206 2.82906 2.60887 2.68251 1.96288 2.92140 2.92144 2.09834 2.09819 2.89165 2.09183 2.09193 2.92433 2.08885 2.10033 2.90950 2.11071 2.08686 2.90890 2.11067 2.09002 2.91720 2.09547 2.09533 2.09953 2.09946 2.08663 2.08813 2.08915 2.08773 2.08751 2.08869 2.09098 2.09091 2.08889 2.67839 2.69121 2.67822 2.67747 2.66651 2.07378 2.65536 2.06378 2.06671 2.06815 2.05522 1.97892 1.93932 1.97664 2.25766 1.93186 2.09355 1.96698 1.91520 1.91474 1.90348 1.90354 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0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00016 -0.00003 0.00002 0.00003 0.00004 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00003 0.00002 0.00002 0.00000 0.00001 0.00002 0.00001 -0.00011 0.00013 -0.00021 0.00013 -0.00001 0.00009 -0.00009 0.00003 -0.00005 0.00000 0.00002 -0.00002 0.00001 -0.00006 0.00000 0.00001 0.00000 0.00004 0.00001 -0.00001 0.00006 -0.00005 0.00002 -0.00002 0.00000 0.00011 0.00007 -0.00003 -0.00004 -0.00012 0.00001 0.00009 0.00005 -0.00011 -0.00009 0.00004 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00001 -0.00003 -0.00001 0.00001 -0.00017 0.00018 -0.00002 -0.00008 0.00017 -0.00011 0.00001 0.00009 -0.00007 0.00010 0.00003 -0.00011 0.00007 -0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00005 0.00004 0.00001 -0.00003 0.00003 0.00001 0.00000 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0.00013 -0.00002 0.00001 0.00001 -0.00002 -0.00010 -0.00014 2.78419 2.65652 2.39954 2.81070 2.82193 2.82888 2.60888 2.68246 1.96281 2.92141 2.92142 2.09835 2.09820 2.89164 2.09183 2.09194 2.92449 2.08882 2.10035 2.90953 2.11075 2.08685 2.90891 2.11070 2.09001 2.91721 2.09547 2.09534 2.09954 2.09946 2.08665 2.08813 2.08915 2.08775 2.08753 2.08871 2.09101 2.09093 2.08891 2.67840 2.69121 2.67822 2.67749 2.66652 2.07379 2.65536 2.06379 2.06673 2.06816 2.05511 1.97904 1.93912 1.97676 2.25765 1.93195 2.09347 1.96701 1.91516 1.91475 1.90351 1.90352 1.85657 1.95923 1.92025 1.91963 1.89907 1.89829 1.86475 1.96841 1.91453 1.97657 1.86364 1.87190 1.86240 1.97080 1.93497 1.87741 1.92009 1.89628 1.86004 1.97987 1.93205 1.86867 1.92018 1.89697 1.86126 1.97039 1.90443 1.90453 1.91247 1.91331 1.85511 1.86930 1.91408 1.91405 1.93588 1.93636 1.89413 2.21161 2.11730 1.95376 1.92784 1.95865 1.92290 1.88369 1.89362 1.87506 1.93014 1.96256 1.91849 1.88656 1.88824 1.87550 1.93829 1.93767 1.94482 1.87859 1.88078 1.88092 2.06352 2.14091 2.07875 2.17664 2.01913 2.08742 2.11298 2.08896 2.08125 2.09130 2.07855 2.11333 2.08603 2.11761 2.07954 2.10989 2.06773 2.10557 -3.13421 1.04685 -1.03153 0.00040 3.14082 2.54008 0.46533 -1.61309 -1.49316 2.71528 0.63685 -1.27967 0.88407 2.91142 2.77297 -1.34648 0.68087 2.76469 -1.35012 0.67212 -1.26733 0.90105 2.92328 -0.00111 -3.10832 -3.12554 0.05043 -3.13100 0.01156 -0.00793 3.13463 -3.13708 -1.01955 1.03001 -1.01222 1.10531 -3.12832 1.02151 3.13904 -1.09459 -3.13772 -1.00676 1.01337 1.01402 -3.13821 -1.11807 -1.00678 1.12417 -3.13887 -3.13051 -1.04232 1.06426 1.02305 3.11124 -1.06537 -1.00221 1.08598 -3.09063 2.86573 -0.30811 -1.31333 1.79601 0.67778 -2.49607 -1.02772 1.07511 -3.11957 3.08357 -1.09678 0.99172 1.05349 -3.12685 -1.03835 -1.01129 1.09948 -3.09509 3.09709 -1.07532 1.01329 1.06510 -3.10731 -1.01870 -1.04572 1.04372 3.14048 3.11104 -1.08270 1.01405 1.08144 -3.11230 -1.01555 -3.13884 0.00001 0.00182 3.14068 3.13959 -0.00204 -0.00103 3.14053 3.13991 -0.00109 -0.00047 -3.14147 -3.13923 0.00111 0.00126 -3.14159 -0.00108 3.13994 -3.13994 0.00108 -0.00050 -3.14081 3.14113 0.00082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000013 0.005954 0.001337 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.075986e-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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 11 17 12 7 8 9 12 16 45 6 10 22 23 11 24 25 12 26 27 13 28 29 14 30 31 15 32 33 34 35 36 37 38 39 40 41 42 43 44 18 19 20 21 20 46 21 47 48 49 1.4733 1.4058 1.2698 1.4875 1.4934 1.4971 1.3806 1.4195 1.0387 1.5459 1.546 1.1104 1.1103 1.5302 1.1069 1.107 1.5475 1.1054 1.1114 1.5396 1.1169 1.1043 1.5393 1.1169 1.106 1.5437 1.1089 1.1088 1.111 1.111 1.1042 1.105 1.1055 1.1048 1.1047 1.1053 1.1065 1.1065 1.1054 1.4173 1.4241 1.4173 1.4169 1.4111 1.0974 1.4052 1.0921 1.0937 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 7 7 8 12 12 16 6 6 6 10 10 22 5 5 5 11 11 24 3 3 3 12 12 26 3 3 3 13 13 28 3 3 3 14 14 30 5 5 5 15 15 32 1 1 1 6 6 34 2 2 4 8 8 8 36 36 37 9 9 9 39 39 40 10 10 10 42 42 43 4 4 18 1 1 20 16 16 20 16 16 21 17 17 18 17 17 19 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 17 8 9 9 16 45 45 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 6 34 35 34 35 35 4 7 7 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 18 19 19 20 21 21 20 46 46 21 47 47 18 48 48 19 49 49 117.7555 113.3835 111.1149 113.2529 129.3541 110.6875 119.9518 112.6996 109.7331 109.7068 109.0615 109.0649 106.3729 112.259 110.0223 109.9864 108.8088 108.7614 106.8417 112.7822 109.691 113.2518 106.7779 107.2528 106.7071 112.9122 110.8618 107.5693 110.0151 108.6558 106.5721 113.4332 110.6951 107.0734 110.0231 108.6866 106.6409 112.8959 109.1159 109.1206 109.5765 109.6243 106.2906 107.1015 109.6692 109.6661 110.9195 110.9463 108.5251 126.7253 121.302 111.9434 110.462 112.2123 110.1807 107.9271 108.4913 107.4371 110.5831 112.4451 109.9275 108.088 108.1908 107.4605 111.0561 111.02 111.4304 107.635 107.7597 107.7692 118.231 122.6666 119.1024 124.7152 115.685 119.5997 121.0666 119.687 119.2462 119.8229 119.0945 121.0826 119.5201 121.3306 119.1493 120.8883 118.4722 120.6395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 17 11 11 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 16 16 45 45 12 12 45 45 10 10 10 22 22 22 23 23 23 6 6 6 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 3 3 26 26 27 27 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 4 4 19 19 4 4 18 18 1 1 21 21 1 1 20 20 16 16 46 46 16 16 47 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 11 11 11 17 17 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 16 16 16 16 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 6 34 35 20 21 12 26 27 12 26 27 13 28 29 13 28 29 14 30 31 14 30 31 2 7 2 7 18 19 18 19 11 24 25 11 24 25 11 24 25 15 32 33 15 32 33 15 32 33 1 34 35 1 34 35 1 34 35 2 4 2 4 2 4 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 20 46 20 46 21 47 21 47 18 48 18 48 19 49 19 49 17 48 17 48 17 49 17 -179.5712 59.9847 -59.0968 0.0456 179.968 145.5665 26.6956 -92.3886 -85.527 155.602 36.5178 -73.353 50.6152 166.7723 158.8423 -77.1895 38.9677 158.4016 -77.359 38.5068 -72.6223 51.6171 167.4829 -0.0645 -178.1012 -179.1173 2.846 -179.3889 0.6831 -0.4117 179.6603 -179.7163 -58.3885 59.0415 -57.9715 63.3562 -179.2137 58.5535 179.8812 -62.6887 -179.7576 -57.6625 58.0829 58.1183 -179.7866 -64.0412 -57.6646 64.4305 -179.8241 -179.3269 -59.6823 61.017 58.6521 178.2967 -61.004 -57.3842 62.2604 -177.0403 164.2216 -17.6201 -75.2255 102.9329 38.8564 -142.9853 -58.9595 61.5203 -178.8143 176.608 -62.9122 56.7532 60.2885 -179.2317 -59.5662 -57.9894 62.9388 -177.3862 177.4073 -61.6645 58.0105 60.9831 -178.0888 -58.4138 -59.8928 59.8236 179.9592 178.2713 -62.0123 58.1233 61.9836 -178.3001 -58.1645 -179.8229 0.0126 0.1077 179.9432 179.869 -0.1395 -0.0584 179.9332 179.8985 -0.0662 -0.0211 -179.9858 -179.8568 0.0693 0.0699 -180.0041 -0.068 179.8975 -179.9042 0.0613 -0.0296 -179.954 179.979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.1940999999998 AuxInfo=1/0/N:15,13,14,10,8,9,5,6,18,19,20,21,11,7,16,17,12,4,3,2,1/E:(2,3)(5,6)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,15.3,16.3,17.3,20.1/rA:49OO1NNCCCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s3;s3;s5;s1s6;s2s4s7;s8;s9;s10;s4;s1;s16;s16;s17s18;s17s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s4;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.408827 0.000000 8.302570 3.560204 0.000000 5.586045 2.309154 2.807893 0.000000 3.727850 10.103025 11.594388 9.005394 0.000000 2.333183 8.739191 10.509295 7.839401 1.531700 0.000000 7.967172 2.395681 1.492936 2.486272 11.472097 10.262517 0.000000 8.859437 4.097154 1.502250 3.721666 12.119117 11.034612 2.479669 0.000000 9.446178 4.803395 1.503299 3.959039 12.620403 11.605422 2.466916 2.481913 0.000000 4.862082 11.261312 12.981549 10.343941 1.535458 2.530729 12.782318 13.480001 14.046959 0.000000 1.461167 7.627460 9.107058 6.487827 2.521535 1.527450 8.951064 9.670482 10.160917 3.886808 0.000000 6.510279 1.220188 2.490629 1.397787 10.089705 8.826707 1.534759 3.285293 3.730048 11.355088 7.571617 0.000000 7.943529 3.646724 2.499321 3.470596 11.206866 10.085995 3.007735 1.526533 3.832828 12.506033 8.803074 3.105422 0.000000 9.767350 5.954363 2.482352 4.645746 12.652098 11.783830 3.786966 3.081239 1.528714 14.132093 10.286662 4.794026 4.356862 0.000000 6.204217 12.606736 14.107032 11.536940 2.533318 3.891192 14.005256 14.605554 15.114178 1.526689 5.054836 12.620449 13.665386 15.083101 0.000000 4.152930 2.919042 4.191824 1.433293 7.610707 6.414157 3.862534 4.939872 5.348237 8.925982 5.089284 2.521849 4.367798 5.880350 10.144019 0.000000 1.377213 5.195224 6.931819 4.214274 4.923879 3.645144 6.618015 7.533125 8.070530 6.169977 2.433492 5.187261 6.692924 8.421496 7.446044 2.782002 0.000000 3.710243 4.303591 4.881967 2.428548 6.749411 5.741813 4.892816 5.620962 5.880504 8.166477 4.280821 3.751131 5.094138 6.075851 9.259880 1.405676 2.407367 0.000000 3.609321 2.805433 5.175451 2.492535 7.305039 5.941953 4.532404 5.797951 6.417323 8.468104 4.843711 3.012307 5.024435 7.122550 9.806924 1.413467 2.415239 2.443382 0.000000 2.470268 5.280459 6.260999 3.720587 5.353145 4.360200 6.206125 6.921458 7.278561 6.768717 2.884473 4.946077 6.240095 7.429823 7.868532 2.432519 1.398397 1.398490 2.822030 0.000000 2.322938 4.132371 6.479953 3.748945 6.050732 4.631382 5.911262 7.053328 7.707497 7.141746 3.678468 4.395682 6.170314 8.298760 8.518323 2.422950 1.412319 2.810132 1.385971 2.452373 0.000000 4.059253 10.258586 11.510029 9.049282 1.107449 2.177160 11.516449 11.937668 12.542910 2.174539 2.758594 10.175270 10.996194 12.470421 2.763619 7.690682 5.122206 6.736975 7.508375 5.373022 6.325338 0.000000 4.060542 10.293763 11.617256 9.043581 1.107447 2.177166 11.520690 12.252391 12.539996 2.174535 2.758093 10.193045 11.457475 12.523236 2.763790 7.690211 5.122768 6.736524 7.508984 5.372599 6.326603 1.767904 0.000000 2.534339 8.712180 10.646520 8.014734 2.187410 1.109248 10.373644 11.043015 11.837720 2.777557 2.166247 8.902124 9.974872 12.064678 4.200278 6.589380 3.851803 6.055852 5.980870 4.728667 4.641818 2.553724 3.104093 0.000000 2.536898 8.753931 10.762663 8.009062 2.187393 1.109220 10.379030 11.381874 11.835480 2.776974 2.166317 8.923001 10.479846 12.119943 4.200006 6.589550 3.853195 6.056191 5.982170 4.729027 4.643992 3.104066 2.554204 1.760603 0.000000 8.630666 2.517315 2.194310 3.377851 12.218719 10.950470 1.114904 2.603174 3.063168 13.478389 9.702414 2.151039 3.059044 4.459295 14.748092 4.648318 7.319214 5.788898 5.087700 7.046297 6.466607 12.268764 12.335085 10.974620 11.049043 0.000000 8.311250 2.914464 2.164317 2.929045 11.787425 10.589327 1.113828 3.399393 2.516623 13.097792 9.279513 2.147952 4.101804 3.920477 14.312082 4.263750 6.972951 5.246282 4.927196 6.548463 6.281476 11.905976 11.749008 10.790587 10.618569 1.777376 0.000000 9.739830 4.433771 2.183983 4.538368 13.091229 11.956252 2.771512 1.112186 2.815612 14.422391 10.627228 3.812860 2.174132 3.623045 15.586178 5.797116 8.420169 6.605790 6.516839 7.902092 7.814298 12.936544 13.247378 11.926643 12.262449 2.463229 3.598573 0.000000 9.337386 5.114125 2.117942 4.378713 12.402257 11.419040 3.418902 1.114579 2.627557 13.804237 10.012465 4.210125 2.165408 2.640501 14.849449 5.530297 8.024956 5.975779 6.528942 7.262863 7.713510 12.138678 12.506098 11.456791 11.844609 3.660908 4.215237 1.786948 0.000000 10.392819 5.270889 2.187527 4.835162 13.645210 12.591250 2.888564 2.701444 1.111657 15.054107 11.168076 4.346123 4.179401 2.178089 16.149654 6.256070 9.015942 6.897128 7.217445 8.294445 8.550548 13.571332 13.593146 12.781028 12.804903 3.102136 2.908150 2.580791 2.864353 0.000000 9.318841 4.796030 2.133759 3.911395 12.488959 11.470609 2.563531 3.423927 1.113550 13.906645 10.037440 3.735896 4.628208 2.164295 14.977424 5.268062 7.954270 5.803694 6.314320 7.181177 7.588792 12.494969 12.336115 11.780772 11.613687 3.297344 2.137019 3.745607 3.692112 1.784568 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1.111024 7.677453 9.791957 8.555140 5.282976 5.175178 2.756782 4.201969 5.115554 2.853733 4.076768 3.147083 2.598521 3.092661 2.524846 9.448951 9.634384 10.822631 10.006309 9.951321 8.349590 4.444477 4.786426 0.000000 2.122905 7.971101 8.798318 6.482419 2.828409 2.188899 8.886326 9.755586 9.214907 4.262476 1.110987 7.667293 9.418035 9.008612 5.294437 5.163331 2.750403 4.188363 5.107666 2.840827 4.072293 2.606438 3.170838 2.517597 3.092149 9.226299 9.732953 10.741795 10.000851 10.319352 8.811858 4.790831 4.439434 1.803611 0.000000 8.569348 5.417873 2.789290 3.896513 11.297266 10.512641 3.581886 2.185954 4.036731 12.791241 9.023324 4.265981 1.104198 4.249436 13.691304 4.883745 7.257431 4.985919 6.120682 6.258463 7.186205 10.947706 11.279267 10.696905 11.028160 3.327988 4.552656 3.109004 2.507077 4.647434 4.757634 13.227330 12.947388 8.963186 8.542529 0.000000 9.076591 4.716639 2.835841 4.005758 12.156845 11.201262 2.911301 2.208578 4.292276 13.594277 9.766708 3.809319 1.104990 5.059981 14.623372 5.166716 7.736164 5.705023 6.133962 7.002674 7.346973 11.865570 12.242770 11.263413 11.653149 2.162326 3.748539 2.577636 3.101731 4.665728 4.896567 13.977156 13.650386 9.833280 9.354197 1.786444 0.000000 10.275871 6.278772 3.476365 5.266052 13.080389 12.271602 4.130394 2.183367 4.646211 14.567419 10.790228 5.242293 1.105528 5.031859 15.474248 6.427673 8.943424 6.703047 7.570518 8.008283 8.738698 12.721393 13.072052 12.421468 12.772619 3.622488 4.833242 2.507859 2.498785 4.858859 5.533912 15.001295 14.698490 10.742335 10.311882 1.793258 1.781943 0.000000 7.666979 5.403380 2.795767 3.571169 10.251890 9.523227 4.018255 3.576448 2.187652 11.755260 8.031938 4.259663 4.457432 1.104782 12.620158 4.282804 6.402278 4.151346 5.561951 5.336497 6.484931 10.218254 9.885813 10.077371 9.731823 4.838423 4.536168 4.432369 3.204732 3.110668 2.514756 11.936298 12.213405 7.518591 7.964544 4.100087 5.131804 5.235892 0.000000 9.377591 6.267103 2.861561 4.746440 11.951138 11.251236 4.293352 2.931518 2.210939 13.469276 9.744528 5.095458 4.047780 1.104665 14.295116 5.743939 8.078767 5.741154 7.028653 6.998291 8.079092 11.853697 11.587685 11.773491 11.497172 4.945648 4.653781 3.576432 2.127492 2.572672 3.104744 13.687326 13.913550 9.256097 9.599899 3.972987 4.934766 4.524099 1.788476 0.000000 9.023810 6.096368 3.482143 4.802521 11.641759 10.892624 4.604589 4.142923 2.179669 13.107312 9.452285 5.103249 5.412960 1.105286 13.976540 5.632963 7.784670 5.713122 6.741743 6.854281 7.723423 11.707478 11.198747 11.499288 10.972918 5.527314 4.715398 4.643117 3.636783 2.511694 2.488298 13.186231 13.621095 8.860564 9.510479 5.351996 6.113157 6.059425 1.790143 1.781753 0.000000 6.578654 13.111826 13.891135 11.668993 2.843348 4.282227 14.081664 14.792501 14.174511 2.198818 5.290926 12.864188 14.412489 13.725684 1.106501 10.343223 7.732643 9.306937 10.171311 7.947406 8.945552 2.615787 3.160828 4.483178 4.822697 14.438906 14.911175 15.826492 14.899671 15.280750 13.765189 3.108642 2.548902 5.507090 5.221964 13.447033 14.424379 15.214495 12.635377 14.256343 14.073069 0.000000 6.571573 13.105073 13.857518 11.671911 2.842236 4.278731 14.090663 14.855284 13.953650 2.198329 5.290092 12.863214 14.657214 13.437022 1.106460 10.343985 7.728925 9.311783 10.166276 7.951001 8.937782 3.165250 2.610781 4.819270 4.475926 14.575170 14.840987 15.879129 14.904832 15.034836 13.473389 2.547844 3.108673 5.209228 5.524397 13.717107 14.734519 15.507695 12.364507 14.032756 13.648362 1.786171 0.000000 7.186768 13.848776 14.932630 12.602327 3.537733 4.770829 15.029980 15.942508 15.132153 2.202703 6.067330 13.725991 15.657498 14.742079 1.105394 11.225900 8.475665 10.306723 10.878984 8.905943 9.564402 3.816134 3.813247 4.940789 4.942864 15.442184 15.781906 16.943006 16.085930 16.218597 14.616742 2.528496 2.529459 6.270660 6.279045 14.738569 15.628707 16.518539 13.674563 15.362872 15.010665 1.786730 1.786805 0.000000 6.237306 3.200301 2.027975 1.038714 9.402068 8.411560 2.372274 3.184347 2.780095 10.860574 6.934029 1.999511 3.441758 3.261218 11.927713 2.136889 4.839423 2.631784 3.425182 4.039643 4.583809 9.321478 9.332838 8.692502 8.697484 2.952713 3.319775 4.059715 3.653433 3.809438 2.738887 11.092289 11.084589 6.795069 6.781228 3.082050 3.530157 4.523667 2.768666 3.844197 4.152274 11.907055 11.912748 12.937637 0.000000 4.662584 4.936704 4.260500 2.649049 7.278555 6.494392 4.758194 5.182880 4.671028 8.790791 4.966138 4.026546 5.132245 4.437372 9.734079 2.180316 3.434865 1.097395 3.445411 2.169888 3.909750 7.127847 7.144125 6.903115 6.911844 5.248729 5.672190 6.208846 5.332837 5.785280 4.535360 9.112260 9.100642 4.725087 4.709235 4.326275 5.338694 6.081346 3.443819 4.967169 5.140301 9.665190 9.674746 10.779864 2.395474 0.000000 4.568955 2.245837 5.157494 2.731972 8.373170 6.974990 4.313341 6.447491 5.635876 9.539134 5.883566 2.771759 6.583384 6.468185 10.912572 2.175627 3.449345 3.435321 1.092104 3.930413 2.179836 8.577268 8.573913 6.984090 6.976369 4.712691 4.726992 6.959326 7.181115 6.425268 4.906523 9.544598 9.551316 6.119866 6.113078 6.398583 6.113378 7.667029 6.003100 7.326247 6.999608 11.108694 11.101322 11.741315 3.763759 4.342658 0.000000 2.795293 6.472143 6.676933 4.599763 4.801360 4.120635 6.969562 7.651027 6.984850 6.321410 2.601478 5.911622 7.490086 6.678112 7.259038 3.444108 2.194675 2.165759 3.931856 1.093656 3.450429 4.682102 4.698626 4.639448 4.648003 7.432322 7.821570 8.663414 7.803665 8.097536 6.650057 6.684025 6.673358 2.365429 2.349662 6.622839 7.581177 8.409990 5.622493 7.267232 7.184307 7.224120 7.232618 8.300552 4.715004 2.479909 5.023814 0.000000 2.566066 4.772411 7.309934 4.665934 6.287563 4.783447 6.702644 8.588135 7.690923 7.272038 4.036180 5.163644 8.577747 8.193475 8.726391 3.446023 2.164187 3.906603 2.177081 3.431842 1.094419 6.637565 6.627299 4.696295 4.680349 7.093499 7.196332 9.248485 9.195554 8.596370 6.933789 7.205789 7.219557 4.507466 4.506718 8.153500 8.173103 9.647951 7.488834 9.070233 8.636015 9.017738 9.005155 9.464413 5.556688 5.003961 2.526744 4.345973 0.000000 0.7023103 0.0776827 0.0739005 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= 246 246 246 246 246 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 16653 NPrTT= 83146 LenC2= 12421 LenP2D= 38004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.29D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 248 248 248 248 248 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -922.833735654850 -922.894835020996 -0.061099366147 -923.168952318120 -0.274117297124 -921.455315970336 1.713636347785 -923.092993971302 -1.637678000967 -923.309935919315 -0.216941948013 -923.316009815367 -0.006073896051 -923.317035825226 -0.001026009860 -923.317452005622 -0.000416180395 -923.317460705944 -0.000008700322 -923.317550831264 -0.000090125321 -923.317553129697 -0.000002298433 -923.317551883499 0.000001246199 -923.317554194393 -0.000002310894 -923.317554294584 -0.000000100191 -923.317554297463 -0.000000002879 -923.317554297532 -0.000000000069 -923.317554297559 -0.000000000027 -923.317554298 18 9.192611943047e+02 -5.345536191701e+03 1.905168920447e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234108 IEndB= 234108 NGot= 402653184 MDV= 402506739 LenX= 402506739 LenY= 402435542 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. 3.22851638e-01 1.76067054e+00 -3.84000836e-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 48 49 8 8 7 7 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 -0.008809565 -0.001809363 0.001727881 -0.011721944 -0.067060923 0.021809539 0.016630246 -0.006070395 -0.012695171 -0.001095859 0.000440350 0.002599939 -0.002096902 -0.003880944 0.001114075 -0.000680361 0.005399030 -0.001036694 -0.002638686 0.005277088 0.002626446 -0.007179913 0.011362761 -0.003626660 -0.008838450 0.002879380 -0.000887664 -0.000855242 -0.000015165 0.000166763 -0.001700378 -0.016727222 0.003906541 0.007282941 0.053746336 -0.022074575 -0.002859916 -0.002320968 0.004525038 0.001804869 0.004132792 -0.001583676 -0.006381051 -0.001257803 0.001220169 0.018358070 0.002649640 -0.004982428 0.000595904 -0.015000095 0.003259853 0.002865333 0.001322870 -0.000735207 0.010184848 -0.015072005 0.001281611 -0.001983023 0.004851780 -0.000713325 -0.001502660 0.005308898 -0.000719587 -0.000115111 0.000640319 0.001835341 -0.000685580 -0.000121916 -0.001834815 0.001294249 0.003361979 -0.000245968 0.001135711 0.003080015 -0.001521805 -0.002626393 0.001558020 0.000801716 -0.000476897 0.004837008 0.003502626 0.002521610 -0.002949568 -0.002690542 -0.001666225 -0.005980334 -0.000680130 0.002720425 -0.001837521 0.001488775 -0.000114031 0.000784633 0.004991056 0.000829664 -0.000029337 -0.001139209 0.001133177 0.000364458 0.000758440 -0.003009076 0.004723163 -0.003084432 -0.002228748 0.005748622 0.001622819 -0.002236033 0.003291454 -0.001568273 0.000278646 -0.004293947 -0.000209711 0.003397723 0.001380969 0.005658946 -0.004674538 -0.001202816 -0.001021656 0.003353435 0.002109886 0.003633647 0.004243348 0.003018151 -0.004533093 0.001922505 0.004735887 0.004559776 0.000242579 0.002368910 -0.006431626 -0.006236673 -0.002051541 0.001397483 0.006311701 -0.004775794 0.001749310 0.003525865 0.004411704 -0.001643503 -0.001997915 0.005737349 -0.000909559 -0.003924515 0.004833862 -0.000400237 -0.002297162 -0.001899655 0.000731756 0.067060923 0.008906070 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -923.334890379085 -923.334910659248 -0.000020280163 -923.334910541305 0.000000117944 -923.334910719695 -0.000000178390 -923.334910728604 -0.000000008909 -923.334910733450 -0.000000004846 -923.334910733646 -0.000000000196 -923.334910733621 0.000000000025 -923.334910734 8 9.185804760982e+02 -5.316450433944e+03 1.890850686720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234108 IEndB= 234108 NGot= 402653184 MDV= 402506739 LenX= 402506739 LenY= 402435542 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.780830 -18.725646 -14.023512 -14.010205 -9.991539 -9.953562 -9.948220 -9.940841 -9.932046 -9.931484 -9.931206 -9.905425 -9.902956 -9.895263 -9.894769 -9.894655 -9.894073 -9.893645 -9.892676 -9.892028 -9.882006 -0.956663 -0.937412 -0.858873 -0.841483 -0.764833 -0.728551 -0.699237 -0.696138 -0.684124 -0.672479 -0.658492 -0.626388 -0.609825 -0.572630 -0.565133 -0.551574 -0.537637 -0.526148 -0.518337 -0.497999 -0.483010 -0.464875 -0.448328 -0.437717 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22.784834 31.518988 31.535049 41.571376 41.578056 29.116055 29.117557 22.043828 22.049896 15.957499 15.956858 15.958788 15.956790 15.959152 15.959072 15.956132 15.954607 15.954799 15.957056 15.958641 15.954263 15.957050 15.956887 15.954570 15.958900 15.957695 2.524023 2.428864 1.946792 1.917519 1.593111 1.389181 1.394300 1.538076 1.476377 1.590923 1.654517 1.567699 1.553049 1.387945 1.509853 1.612719 1.524679 1.422720 1.208254 1.492078 1.323875 1.579847 1.273196 1.147445 0.908815 1.136022 1.475643 0.974507 1.057399 1.246689 1.236493 1.366272 1.139516 1.199201 1.291181 1.305587 1.168914 1.570887 1.141983 1.154108 1.737834 1.263834 1.312540 1.403541 1.205032 1.426986 1.294948 1.207281 1.167743 1.267308 1.448973 1.090001 1.527066 1.982723 1.879457 1.162937 2.067646 2.022856 1.795174 1.820478 1.437477 1.955143 1.874162 1.279628 1.205803 1.060836 1.069679 1.011446 1.190185 1.206743 1.585856 1.120001 1.232635 1.553933 1.588200 1.127061 1.144686 1.170592 1.252241 1.274752 1.459578 1.288258 1.390543 1.086677 1.013725 1.262966 1.508289 1.096771 0.875447 1.123354 1.480263 1.243816 1.245237 1.385925 1.386858 1.654137 1.254237 1.469221 1.273205 1.586549 1.251847 1.502630 1.537846 1.348464 1.662586 1.453298 1.420399 1.737941 1.537309 1.213191 1.215136 1.649100 1.237293 1.461927 1.326410 1.330955 1.644999 1.577897 1.288422 1.578416 1.390865 1.783918 1.467508 1.789567 1.729961 1.576868 1.794107 1.631200 1.455093 1.597275 2.157223 2.106134 2.016747 2.144967 2.198206 1.602938 1.808789 1.918589 1.854503 1.801756 2.230114 1.602316 2.126921 2.168483 2.411918 2.359023 2.024916 1.524999 2.295349 2.291947 2.628879 2.198900 1.768493 1.455291 2.385374 2.562036 2.156643 1.851400 3.313501 2.620167 2.191138 2.099287 2.359556 2.328699 2.278810 2.322011 2.315719 2.411198 2.544696 2.539553 2.851398 2.757113 2.737224 2.866105 2.971100 3.025533 2.808039 2.975520 2.841074 2.855780 2.879340 2.879580 2.783677 2.904090 2.922539 2.954340 2.977043 2.979538 2.862513 2.425568 2.681937 2.653855 2.919724 2.907509 2.662451 2.599005 2.679504 2.577249 2.753144 2.604768 2.657469 2.634500 2.616639 2.531120 2.747602 2.603870 2.613849 2.805296 2.614239 2.763450 2.864324 2.683879 2.858286 2.775783 2.748262 2.759180 2.819729 2.793463 3.612513 2.973933 3.352365 3.822318 5.103168 5.357297 57.409092 57.407247 57.412685 57.401789 57.410071 57.407750 57.410065 57.408270 57.384033 57.399455 57.383048 57.391675 57.386897 57.380102 57.374840 57.397877 57.382643 80.073223 80.070610 105.844233 105.841629 9.185804760982D+02 PT11620.800S 2017-11-28T22:06:41.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O N N 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 -0.252962 -0.233970 -0.129018 -0.454085 -0.351136 -0.394612 -0.488519 -0.324001 -0.305233 -0.354066 -0.328033 0.168634 -0.701618 -0.695906 -0.706903 0.490234 0.367198 -0.477605 -0.313377 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1.00612 1.02576 1.04145 1.05670 1.05886 1.06898 1.07318 1.07846 1.08116 1.09534 1.09754 1.10859 1.11716 1.13201 1.13729 1.14583 1.15277 1.15761 1.17895 1.19302 1.20644 1.23253 1.24085 1.28518 1.31513 1.33783 1.35665 1.36343 1.40097 1.43517 1.46201 1.50719 1.52244 1.72223 1.82168 22.29984 22.44207 22.48822 22.49965 22.54350 22.55172 22.56259 22.58430 22.61533 22.61776 22.63264 22.63498 22.64429 22.66052 22.67577 22.72165 22.78483 31.51899 31.53505 41.57138 41.57806 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 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5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 N 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|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 1.13233 0.85935 0.94414 0.90994 0.99044 1.14172 1.29706 0.20494 0.33230 0.45222 1.13251 0.85920 0.97175 0.86064 1.31143 1.03387 1.03447 0.44003 0.24243 0.37650 1.15943 0.83089 0.82674 0.77109 1.13329 0.91889 0.94807 0.37824 0.09376 0.11358 1.15913 0.83109 0.82304 0.75150 0.97085 1.02938 1.12523 0.10785 0.20188 0.44415 1.17431 0.81427 0.72429 0.61172 0.86096 0.87729 0.91320 0.05635 0.13447 0.17336 1.17427 0.81418 0.72413 0.62381 0.84812 0.88964 0.93053 0.04774 0.13753 0.20723 1.17431 0.81410 0.72994 0.67897 0.89953 0.78895 0.96016 0.16018 0.03277 0.23549 1.17435 0.81426 0.73379 0.61734 0.84804 0.92619 0.84745 0.13311 0.17445 0.04610 1.17436 0.81425 0.73340 0.61993 0.93728 0.88655 0.79562 0.19483 0.08539 0.08644 1.17431 0.81429 0.72480 0.60759 0.85110 0.88187 0.91692 0.06141 0.12648 0.19212 1.17442 0.81413 0.74489 0.62720 0.84413 0.79302 0.94330 0.07312 0.10057 0.19072 1.17454 0.81413 0.78848 0.26268 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0.50922 0.26881 0.51192 0.27221 0.50895 0.27544 0.50942 0.27192 0.51226 0.27731 0.50873 0.27017 0.51079 0.27968 0.51080 0.27973 0.51120 0.27042 0.47181 0.17716 0.51579 0.26369 0.50559 0.18782 0.51704 0.23732 0.51186 0.23908 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 O O N N 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 -0.264438 -0.262837 -0.173997 -0.444100 -0.340225 -0.397183 -0.474391 -0.315085 -0.328061 -0.350892 -0.305498 0.135566 -0.668848 -0.672434 -0.693555 0.492394 0.353691 -0.470862 -0.334493 -0.322855 -0.385421 0.185082 0.185262 0.211895 0.212005 0.240470 0.239153 0.197995 0.206846 0.200241 0.232578 0.197691 0.197913 0.201185 0.201354 0.221967 0.215865 0.215609 0.218653 0.210433 0.221096 0.209525 0.209470 0.218380 0.351034 0.220524 0.306596 0.245644 0.249060 0.00000 3.92549556e-01 2.17660556e+00 4.65441389e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9978 5.5324 1.1830 5.7448 -98.2083 -136.8505 -129.9156 10.2013 0.6109 -3.6823 23.4499 -15.1924 -8.2575 10.2013 0.6109 -3.6823 65.8700 18.1769 72.5361 -28.5388 58.7063 34.8313 3.5207 4.2177 32.7150 -15.1091 -16229.7329 -1621.0691 -791.7148 315.2244 418.4971 264.2810 -90.2771 368.3887 -76.3206 -3280.1200 -2966.2631 -394.6175 -94.2789 180.2583 62.7569 0 -923.3349107 9.999E-9 1.464E-5 17.4343965,-11.2951778,-6.1392187,7.5843802,0.4541634,-2.7377052 C01 [X(C17H28N2O2)] 0.3925496 2.1766056 0.4654414 @ -0.000013702 0.000009372 -0.000004796 -0.000049783 0.000015223 0.000004179 0.000035725 -0.000004908 -0.000028069 0.000023273 -0.000005191 0.000032269 -0.000005762 -0.000007525 -0.000003353 -0.000001902 0.000007416 0.000004729 -0.000000394 0.000079169 0.000021551 -0.000034552 -0.000004366 -0.000011409 -0.000009869 -0.000047665 0.000013122 0.000007557 0.000004719 0.000005249 0.000033546 -0.000023969 0.000002036 -0.000005250 -0.000033672 -0.000026696 0.000000377 0.000005617 -0.000018735 0.000000138 -0.000009481 0.000023459 0.000006785 -0.000009686 -0.000006145 0.000021642 -0.000004644 0.000009162 -0.000019788 -0.000003979 0.000017562 0.000004832 0.000009665 0.000010860 0.000010261 0.000005910 -0.000013091 -0.000006571 -0.000000686 -0.000013810 0.000012129 -0.000008608 -0.000001512 0.000004881 0.000001051 0.000004501 0.000001666 0.000003056 -0.000006054 0.000001453 -0.000003408 0.000006220 -0.000003146 -0.000000033 -0.000005764 0.000006073 0.000004769 -0.000004640 0.000010249 0.000004934 -0.000003482 0.000003671 -0.000003419 0.000000392 0.000001158 0.000000838 0.000007700 0.000010806 0.000004880 0.000003943 0.000005365 -0.000008617 0.000010982 -0.000001084 -0.000004412 -0.000004154 -0.000000218 -0.000002431 0.000003050 -0.000003652 0.000008099 -0.000006005 -0.000002197 0.000009651 0.000005503 -0.000011657 0.000001321 -0.000007034 -0.000001446 0.000002253 0.000017057 0.000017360 0.000003514 0.000000376 -0.000013486 0.000002348 -0.000001957 0.000009577 0.000007342 -0.000007408 -0.000003945 -0.000007587 -0.000017325 0.000001916 0.000007450 0.000013313 0.000002582 0.000010576 -0.000011754 -0.000009293 -0.000005265 -0.000003420 -0.000033796 -0.000015746 -0.000032783 0.000005228 0.000011198 0.000005003 0.000012261 -0.000009637 0.000012452 -0.000013074 0.000011607 0.000002231 -0.000005942 -0.000007041 0.000002499 264.1940999999998 AuxInfo=1/0/N:15,13,14,10,8,9,5,6,18,19,20,21,11,7,16,17,12,4,3,2,1/E:(2,3)(5,6)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,15.3,16.3,17.3,20.1/rA:49OO1NNCCCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s3;s3;s5;s1s6;s2s4s7;s8;s9;s10;s4;s1;s16;s16;s17s18;s17s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s4;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000218716 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C17H28N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:15,13,14,10,8,9,5,6,18,19,20,21,11,7,16,17,12,4,3,2,1/E:(2,3)(5,6)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,15.3,16.3,17.3,20.1/rA:49OO1NNCCCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s3;s3;s5;s1s6;s2s4s7;s8;s9;s10;s4;s1;s16;s16;s17s18;s17s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s4;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20096.inp" -scrdir="/scratch/" chk=000218716-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 000218716 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 16 16 14 14 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 15.9949146 15.9949146 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000188 0.000050 0.099667 0.024717 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.094566e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1583.6843563428 266 616 266 80 80 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.1940999999998 AuxInfo=1/0/N:15,13,14,10,8,9,5,6,18,19,20,21,11,7,16,17,12,4,3,2,1/E:(2,3)(5,6)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,15.3,16.3,17.3,20.1/rA:49OO1NNCCCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s3;s3;s5;s1s6;s2s4s7;s8;s9;s10;s4;s1;s16;s16;s17s18;s17s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s4;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.665429 0.000000 8.224824 3.697004 0.000000 5.662700 2.369563 2.671960 0.000000 3.815345 10.405343 11.400475 9.070123 0.000000 2.416223 9.080702 10.419902 7.954688 1.545940 0.000000 8.041661 2.459450 1.487465 2.428448 11.498221 10.367783 0.000000 9.397111 4.894891 1.493372 3.938944 12.428499 11.524566 2.491171 0.000000 8.544404 4.277490 1.497076 3.345915 11.633056 10.685896 2.461338 2.497330 0.000000 4.989563 11.654498 12.865824 10.471375 1.545960 2.573810 12.894867 13.919316 13.092554 0.000000 1.473332 7.863644 8.942753 6.539888 2.554129 1.530195 8.966139 10.025484 9.223925 3.935631 0.000000 6.634891 1.269788 2.527836 1.380556 10.216167 9.006821 1.547490 3.784138 3.251328 11.561859 7.664262 0.000000 9.265724 5.247382 2.528033 4.161688 12.184554 11.319817 3.156755 1.539642 3.839832 13.665427 9.838375 4.171223 0.000000 8.602152 5.504977 2.538434 4.037428 11.310523 10.535856 3.815891 3.162803 1.539324 12.803963 9.052146 4.393816 4.345619 0.000000 6.343642 12.972326 13.914293 11.631912 2.574888 3.954424 14.059387 14.903136 14.114573 1.543716 5.129014 12.789841 14.621591 13.694454 0.000000 4.243302 3.041047 4.038453 1.419521 7.703282 6.548693 3.819443 5.271642 4.548419 9.079636 5.158576 2.531076 5.342764 4.980395 10.273645 0.000000 1.405777 5.400918 6.822466 4.259492 5.005208 3.737833 6.649099 8.003849 7.179739 6.298288 2.464956 5.269070 7.914086 7.303973 7.575334 2.840837 0.000000 3.763887 4.434907 4.640742 2.434607 6.770535 5.808095 4.813050 5.725907 5.064460 8.231432 4.312536 3.762764 5.687701 5.074786 9.301818 1.417343 2.443444 0.000000 3.696382 2.969878 5.135793 2.495088 7.446661 6.111001 4.578393 6.416153 5.597995 8.684809 4.918120 3.066463 6.482037 6.190481 10.008518 1.424126 2.454806 2.449582 0.000000 2.500816 5.445404 6.048395 3.739463 5.368333 4.405178 6.159036 7.128459 6.403429 6.821257 2.902354 4.983101 7.020477 6.319156 7.911772 2.462521 1.417253 1.411054 2.838373 0.000000 2.389615 4.323190 6.425395 3.764931 6.199083 4.796066 5.966168 7.684234 6.822832 7.363002 3.739295 4.467496 7.668959 7.236163 8.733174 2.448059 1.416855 2.812360 1.405158 2.449444 0.000000 4.134000 10.529039 11.319883 9.063683 1.110392 2.186798 11.473979 12.243889 11.654223 2.178119 2.789332 10.257357 11.881236 11.296951 2.800585 7.740391 5.180608 6.718740 7.611214 5.358116 6.441631 0.000000 4.129210 10.526367 11.282749 9.072163 1.110314 2.186400 11.489645 12.322823 11.389672 2.178105 2.793469 10.261270 12.178906 10.949104 2.797031 7.746440 5.180904 6.729693 7.610407 5.367949 6.437163 1.777876 0.000000 2.632431 9.133779 10.710985 8.170242 2.187945 1.106949 10.543709 11.785773 11.102302 2.814053 2.158487 9.148678 11.478867 11.069017 4.255219 6.763835 3.968505 6.150417 6.198115 4.792716 4.852804 2.547252 3.104125 0.000000 2.621173 9.126176 10.664471 8.173220 2.187522 1.107000 10.554468 11.860145 10.816898 2.818646 2.157909 9.147383 11.779142 10.705665 4.255528 6.764591 3.963624 6.155058 6.192651 4.796453 4.843264 3.104124 2.541871 1.777877 0.000000 8.471119 2.844934 2.131293 3.007089 11.923890 10.788906 1.105371 2.535411 3.381875 13.309399 9.402619 2.145719 2.737409 4.652898 14.477642 4.327086 7.095993 5.308168 5.023814 6.628964 6.392843 11.825802 11.995691 10.870462 11.048913 0.000000 8.726795 2.635490 2.180176 3.265523 12.263052 11.085817 1.111445 3.063223 2.603801 13.630184 9.721442 2.156449 3.982107 4.125791 14.829995 4.584091 7.357276 5.665483 5.160819 6.972420 6.558037 12.310748 12.230936 11.276094 11.182979 1.778631 0.000000 10.264109 5.139540 2.160028 4.666157 13.417041 12.457262 2.702360 1.116941 2.916465 14.891450 10.975602 4.201984 2.189804 3.816098 15.915161 6.060812 8.861068 6.669009 7.081354 8.077981 8.412124 13.260768 13.326995 12.690588 12.752445 2.603181 2.914206 0.000000 9.780472 5.769703 2.108390 4.546738 12.604717 11.802761 3.407812 1.104319 2.567887 14.122485 10.281665 4.600480 2.162819 2.699107 15.024228 5.790123 8.409793 6.032437 7.037370 7.406901 8.236791 12.404481 12.413657 12.147208 12.148474 3.612136 3.902822 1.780645 0.000000 9.589085 4.810883 2.161149 4.304682 12.724019 11.757083 2.876796 2.711295 1.116917 14.173736 10.308274 3.937482 4.219743 2.189610 15.206327 5.560785 8.225121 6.161319 6.516239 7.499169 7.783481 12.762319 12.472094 12.166752 11.854739 3.685025 2.637518 2.704904 2.736156 0.000000 7.929875 3.680761 2.106347 2.992443 11.132984 10.112794 2.511101 3.412810 1.105990 12.547660 8.702905 2.833278 4.625077 2.164175 13.629677 4.055343 6.594162 4.716739 4.929230 5.976505 6.134645 11.247387 10.894271 10.535670 10.150988 3.591917 2.503241 3.789043 3.633790 1.782759 0.000000 5.092873 11.696191 13.074406 10.646135 2.177699 2.794919 13.053917 14.208422 13.210343 1.108873 4.220562 11.679124 14.057429 12.955680 2.181692 9.243409 6.438686 8.487343 8.747370 7.086571 7.397075 3.091785 2.531959 3.128479 2.584009 13.528916 13.717926 15.149220 14.423508 14.265724 12.588670 0.000000 5.100084 11.701944 13.108192 10.641269 2.177708 2.798286 13.042584 14.141632 13.440342 1.108802 4.219850 11.678467 13.802209 13.251428 2.182255 9.240845 6.441327 8.480425 8.751393 7.080908 7.404574 2.529325 3.091728 2.582657 3.141544 13.381280 13.791641 15.092808 14.416706 14.521416 12.896885 1.774493 0.000000 2.122972 7.976306 8.748019 6.496136 2.817369 2.188589 8.909343 9.852325 8.870665 4.257920 1.111024 7.677453 9.791958 8.555141 5.282976 5.175179 2.756782 4.201970 5.115555 2.853734 4.076768 3.147083 2.598520 3.092661 2.524846 9.448952 9.634385 10.822631 10.006309 9.951322 8.349591 4.444477 4.786425 0.000000 2.122904 7.971102 8.798319 6.482420 2.828409 2.188899 8.886326 9.755587 9.214908 4.262475 1.110987 7.667294 9.418036 9.008613 5.294437 5.163332 2.750403 4.188363 5.107667 2.840828 4.072292 2.606438 3.170837 2.517597 3.092149 9.226300 9.732954 10.741795 10.000852 10.319353 8.811859 4.790830 4.439434 1.803611 0.000000 8.569348 5.417872 2.789289 3.896513 11.297265 10.512640 3.581886 2.185953 4.036731 12.791241 9.023324 4.265981 1.104198 4.249436 13.691305 4.883744 7.257431 4.985919 6.120682 6.258462 7.186205 10.947707 11.279267 10.696905 11.028160 3.327987 4.552656 3.109004 2.507076 4.647433 4.757634 13.227330 12.947388 8.963186 8.542530 0.000000 9.076591 4.716639 2.835841 4.005758 12.156845 11.201262 2.911302 2.208578 4.292277 13.594277 9.766708 3.809320 1.104991 5.059981 14.623372 5.166716 7.736164 5.705023 6.133962 7.002674 7.346972 11.865570 12.242770 11.263413 11.653149 2.162326 3.748540 2.577636 3.101731 4.665728 4.896568 13.977156 13.650386 9.833280 9.354198 1.786444 0.000000 10.275870 6.278773 3.476364 5.266052 13.080388 12.271602 4.130394 2.183367 4.646211 14.567419 10.790228 5.242294 1.105528 5.031859 15.474248 6.427672 8.943424 6.703046 7.570518 8.008282 8.738697 12.721393 13.072051 12.421467 12.772618 3.622488 4.833243 2.507859 2.498785 4.858859 5.533913 15.001295 14.698489 10.742335 10.311882 1.793258 1.781944 0.000000 7.666979 5.403381 2.795767 3.571169 10.251890 9.523227 4.018255 3.576448 2.187652 11.755260 8.031939 4.259664 4.457432 1.104782 12.620158 4.282805 6.402278 4.151346 5.561951 5.336497 6.484930 10.218255 9.885812 10.077371 9.731823 4.838424 4.536169 4.432370 3.204732 3.110668 2.514757 11.936298 12.213405 7.518591 7.964545 4.100088 5.131805 5.235892 0.000000 9.377590 6.267103 2.861561 4.746440 11.951138 11.251235 4.293352 2.931519 2.210939 13.469276 9.744528 5.095458 4.047780 1.104664 14.295116 5.743939 8.078767 5.741154 7.028653 6.998290 8.079091 11.853697 11.587684 11.773491 11.497171 4.945648 4.653781 3.576432 2.127493 2.572672 3.104744 13.687325 13.913550 9.256097 9.599899 3.972987 4.934767 4.524099 1.788476 0.000000 9.023810 6.096368 3.482143 4.802521 11.641759 10.892623 4.604589 4.142923 2.179669 13.107312 9.452285 5.103250 5.412960 1.105286 13.976540 5.632963 7.784670 5.713122 6.741743 6.854280 7.723423 11.707478 11.198746 11.499288 10.972917 5.527315 4.715399 4.643118 3.636783 2.511695 2.488298 13.186231 13.621095 8.860564 9.510479 5.351995 6.113158 6.059425 1.790142 1.781753 0.000000 6.578654 13.111826 13.891135 11.668994 2.843348 4.282227 14.081665 14.792501 14.174511 2.198818 5.290926 12.864188 14.412490 13.725685 1.106500 10.343224 7.732643 9.306937 10.171312 7.947406 8.945552 2.615787 3.160829 4.483178 4.822698 14.438906 14.911176 15.826492 14.899672 15.280751 13.765190 3.108642 2.548902 5.507090 5.221964 13.447034 14.424379 15.214495 12.635378 14.256343 14.073069 0.000000 6.571573 13.105073 13.857519 11.671911 2.842237 4.278731 14.090663 14.855284 13.953650 2.198329 5.290092 12.863214 14.657215 13.437022 1.106460 10.343986 7.728925 9.311783 10.166277 7.951002 8.937782 3.165250 2.610781 4.819270 4.475926 14.575170 14.840988 15.879129 14.904832 15.034836 13.473390 2.547844 3.108672 5.209228 5.524397 13.717107 14.734519 15.507695 12.364508 14.032756 13.648361 1.786171 0.000000 7.186768 13.848776 14.932630 12.602327 3.537733 4.770829 15.029980 15.942507 15.132153 2.202703 6.067330 13.725990 15.657498 14.742079 1.105393 11.225901 8.475665 10.306723 10.878984 8.905943 9.564402 3.816134 3.813247 4.940789 4.942864 15.442184 15.781906 16.943006 16.085930 16.218596 14.616742 2.528497 2.529459 6.270659 6.279045 14.738569 15.628707 16.518538 13.674563 15.362872 15.010665 1.786730 1.786804 0.000000 6.237306 3.200301 2.027976 1.038713 9.402067 8.411559 2.372274 3.184347 2.780095 10.860573 6.934029 1.999511 3.441758 3.261218 11.927713 2.136888 4.839423 2.631784 3.425182 4.039642 4.583808 9.321478 9.332837 8.692502 8.697483 2.952713 3.319776 4.059716 3.653433 3.809438 2.738888 11.092289 11.084589 6.795068 6.781229 3.082050 3.530157 4.523667 2.768666 3.844197 4.152274 11.907055 11.912748 12.937637 0.000000 4.662584 4.936704 4.260500 2.649049 7.278554 6.494391 4.758194 5.182880 4.671028 8.790791 4.966138 4.026545 5.132245 4.437373 9.734079 2.180316 3.434864 1.097395 3.445411 2.169888 3.909749 7.127847 7.144125 6.903115 6.911844 5.248729 5.672190 6.208846 5.332837 5.785280 4.535361 9.112259 9.100641 4.725087 4.709236 4.326275 5.338695 6.081346 3.443819 4.967169 5.140301 9.665190 9.674746 10.779864 2.395474 0.000000 4.568956 2.245837 5.157494 2.731972 8.373170 6.974991 4.313341 6.447491 5.635875 9.539135 5.883566 2.771757 6.583384 6.468184 10.912572 2.175626 3.449345 3.435322 1.092104 3.930413 2.179836 8.577268 8.573913 6.984090 6.976369 4.712690 4.726991 6.959325 7.181115 6.425268 4.906522 9.544598 9.551316 6.119867 6.113079 6.398582 6.113378 7.667028 6.003100 7.326246 6.999608 11.108695 11.101323 11.741315 3.763758 4.342657 0.000000 2.795293 6.472144 6.676933 4.599763 4.801360 4.120635 6.969562 7.651026 6.984850 6.321410 2.601478 5.911622 7.490087 6.678113 7.259038 3.444108 2.194676 2.165759 3.931857 1.093657 3.450429 4.682102 4.698625 4.639449 4.648003 7.432321 7.821570 8.663414 7.803665 8.097537 6.650057 6.684025 6.673358 2.365429 2.349662 6.622839 7.581177 8.409990 5.622493 7.267232 7.184307 7.224121 7.232618 8.300552 4.715004 2.479909 5.023814 0.000000 2.566067 4.772411 7.309935 4.665934 6.287563 4.783447 6.702644 8.588135 7.690923 7.272038 4.036180 5.163644 8.577747 8.193475 8.726391 3.446023 2.164187 3.906603 2.177081 3.431842 1.094419 6.637565 6.627298 4.696295 4.680349 7.093499 7.196332 9.248484 9.195553 8.596370 6.933789 7.205789 7.219557 4.507466 4.506718 8.153501 8.173103 9.647951 7.488834 9.070233 8.636014 9.017739 9.005155 9.464413 5.556687 5.003960 2.526744 4.345973 0.000000 C17H28N2O2 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 0 264.1940999999998 AuxInfo=1/0/N:15,13,14,10,8,9,5,6,18,19,20,21,11,7,16,17,12,4,3,2,1/E:(2,3)(5,6)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,15.3,16.3,17.3,20.1/rA:49OO1NNCCCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s3;s3;s5;s1s6;s2s4s7;s8;s9;s10;s4;s1;s16;s16;s17s18;s17s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s4;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7023103 0.0776827 0.0739005 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= 16653 NPrTT= 83146 LenC2= 12421 LenP2D= 38004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.29D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 246 246 247 247 248 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -922.867655007079 -922.883105082329 -0.015450075250 -923.154373885582 -0.271268803253 -922.298427644024 0.855946241558 -923.258591841858 -0.960164197834 -923.331951835997 -0.073359994139 -923.334713282754 -0.002761446757 -923.334877638937 -0.000164356184 -923.334914778236 -0.000037139298 -923.334924720674 -0.000009942438 -923.334926803814 -0.000002083139 -923.334925683198 0.000001120616 -923.334928604270 -0.000002921072 -923.334928725037 -0.000000120767 -923.334928727458 -0.000000002420 -923.334928727512 -0.000000000054 -923.334928727538 -0.000000000026 -923.334928728 17 9.185804509906e+02 -5.316450511224e+03 1.890850775163e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234556 IEndB= 234556 NGot= 402653184 MDV= 402506291 LenX= 402506291 LenY= 402435094 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652424 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 4.82D+02 1.55D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.50D+02 2.36D+00. 147 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 4.53D-01 6.30D-02. 146 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.94D-04 9.37D-04. 71 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.73D-08 1.23D-05. 4 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 1.29D-12 9.87D-08. 2 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 6.79D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 664 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.996 -7.892 196.528 -2.669 -4.922 145.442 462.506 -22.662 384.512 -2.565 -20.826 228.818 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4976.500S 2017-11-28T22:27:36.000+01:00 -18.78083 -18.72564 -14.02350 -14.01021 -9.99153 -9.95356 -9.94822 -9.94085 -9.93205 -9.93148 -9.93120 -9.90543 -9.90295 -9.89526 -9.89477 -9.89466 -9.89408 -9.89365 -9.89267 -9.89203 -9.88201 -0.95666 -0.93741 -0.85887 -0.84148 -0.76483 -0.72855 -0.69924 -0.69614 -0.68412 -0.67248 -0.65849 -0.62639 -0.60983 -0.57263 -0.56513 -0.55157 -0.53764 -0.52615 -0.51834 -0.49800 -0.48301 -0.46487 -0.44833 -0.43772 -0.43623 -0.41472 -0.40992 -0.40237 -0.39710 -0.39551 -0.38599 -0.38192 -0.37516 -0.37047 -0.36201 -0.36047 -0.35488 -0.34924 -0.34839 -0.33684 -0.33323 -0.32740 -0.32502 -0.32474 -0.31924 -0.30949 -0.30862 -0.30167 -0.29692 -0.29095 -0.28453 -0.27967 -0.27605 -0.27075 -0.23207 -0.22078 -0.20323 -0.18123 -0.16937 -0.03717 -0.03198 0.01493 0.05651 0.06690 0.07327 0.07907 0.08509 0.08544 0.09131 0.09681 0.09820 0.10853 0.11004 0.11511 0.12001 0.13119 0.13421 0.13816 0.14043 0.14463 0.14955 0.15313 0.15333 0.15919 0.16290 0.16726 0.16936 0.17624 0.17667 0.17785 0.17971 0.18103 0.18363 0.18427 0.18983 0.19739 0.19945 0.20178 0.20584 0.21356 0.22093 0.22709 0.23084 0.23800 0.24156 0.24593 0.25733 0.26824 0.27048 0.27157 0.27428 0.27632 0.28826 0.29075 0.29546 0.29890 0.30150 0.30408 0.30470 0.30714 0.31439 0.31929 0.33105 0.33733 0.34311 0.34343 0.35074 0.35278 0.36002 0.36626 0.36838 0.37695 0.38565 0.39480 0.40006 0.40977 0.41132 0.41450 0.42140 0.42350 0.43092 0.43135 0.44004 0.44531 0.45558 0.46230 0.47305 0.48066 0.48821 0.48945 0.49724 0.50618 0.51878 0.52692 0.53198 0.54409 0.56992 0.60524 0.62142 0.63438 0.64774 0.65623 0.67230 0.68668 0.72123 0.72933 0.75874 0.76127 0.80042 0.82599 0.83394 0.83977 0.84862 0.86739 0.87774 0.88636 0.89090 0.90682 0.92051 0.92800 0.93591 0.95972 0.96286 0.96610 0.97274 0.98600 0.99249 0.99670 1.00358 1.00612 1.02577 1.04145 1.05670 1.05888 1.06898 1.07318 1.07845 1.08116 1.09533 1.09754 1.10858 1.11716 1.13201 1.13729 1.14583 1.15277 1.15761 1.17894 1.19302 1.20643 1.23247 1.24084 1.28518 1.31511 1.33781 1.35664 1.36340 1.40098 1.43515 1.46202 1.50720 1.52244 1.72222 1.82169 22.29985 22.44208 22.48822 22.49965 22.54349 22.55172 22.56259 22.58430 22.61533 22.61776 22.63263 22.63498 22.64430 22.66051 22.67576 22.72165 22.78484 31.51899 31.53505 41.57138 41.57806 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 O O N N 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 -0.264447 -0.262877 -0.174230 -0.444006 -0.340204 -0.397235 -0.474128 -0.314828 -0.328182 -0.350948 -0.305448 0.135643 -0.668996 -0.672395 -0.693557 0.492212 0.353713 -0.470730 -0.334641 -0.322879 -0.385310 0.185081 0.185263 0.211909 0.212011 0.240394 0.239111 0.197981 0.206799 0.200256 0.232615 0.197701 0.197926 0.201156 0.201346 0.221997 0.215885 0.215624 0.218663 0.210434 0.221090 0.209528 0.209477 0.218384 0.351039 0.220509 0.306621 0.245634 0.249041 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C C C C C C C C C C C C C -0.264447 -0.262877 -0.174230 -0.092968 0.030141 0.026685 0.005377 0.089952 0.104689 0.044678 0.097053 0.135643 -0.015490 -0.022208 -0.056168 0.492212 0.353713 -0.250221 -0.028020 -0.077245 -0.136269 0.00000 -3.41211373e-01 -2.22877591e+00 1.57421241e-01 3.20995668e+02 -7.89161719e+00 1.96528280e+02 -2.66854285e+00 -4.92248437e+00 1.45442411e+02 -7.0835 0.0002 0.0010 0.0019 3.4907 5.7287 16.0872 30.0995 34.8923 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3180 30.0372 34.8841 38.2273 54.8673 60.7361 65.8710 73.3057 89.1748 94.6553 104.8222 130.2049 134.2779 148.6059 164.2737 193.1229 200.9655 214.4874 227.6118 241.6393 271.8410 292.7282 305.5292 329.3554 351.6619 377.2133 404.3116 415.4333 430.2530 447.6865 467.1998 510.7412 524.9374 529.5782 578.7300 628.9448 654.1025 724.3576 731.9388 752.3500 773.5196 778.1811 796.4083 800.7980 805.0510 842.6891 853.6431 858.0786 878.7521 891.0183 905.5306 925.8884 937.0277 969.6340 977.8916 986.9397 988.2002 996.1198 1001.2850 1019.2068 1064.9143 1072.6604 1074.3363 1077.1380 1088.0922 1110.8473 1119.9834 1127.1725 1146.6383 1156.6347 1178.1717 1183.6026 1200.8329 1202.6933 1214.3719 1245.6294 1252.3609 1261.9650 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