Gaussian 09 GINC-KIMIK2028 CBGUSER 000220429 EM64L-G09RevD.01 5-Dec-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 334.26229999999975 0 1 AuxInfo=1/0/N:27,18,23,16,17,19,20,10,11,13,14,21,22,24,25,6,12,7,8,15,26,4,5,9,3,1,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.3,21.3,24.3,25.1,26.1/rA:48O1ON1CCCC3C3C3C3C3C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s6;s7;s7;s3s5;s8;s8;s9;s10;s11;s16s17;s13;s14;s15;s15;s19s20;s21;s22;s2s24s25;s2;s4;s5;s6;s6;s10;s11;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26683.inp" -scrdir="/scratch/" chk=000220429.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 000220429 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 24 25 25 27 27 27 9 26 27 12 5 6 7 28 8 12 29 9 30 31 10 11 13 14 15 16 32 17 33 19 34 20 35 21 22 18 36 18 37 38 23 39 23 40 24 41 25 42 43 26 44 26 45 46 47 48 1.2159 1.3698 1.4503 1.1552 1.5581 1.5412 1.5164 1.1271 1.5192 1.4639 1.1276 1.5199 1.1083 1.1106 1.4029 1.403 1.4027 1.4017 1.4855 1.3975 1.0875 1.3972 1.092 1.3971 1.0898 1.3981 1.0885 1.4086 1.4064 1.3983 1.0884 1.3985 1.089 1.0878 1.3988 1.0893 1.3981 1.089 1.3868 1.0914 1.3944 1.0965 1.0884 1.414 1.0879 1.4023 1.0847 1.0937 1.0938 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 5 5 5 6 6 7 4 4 4 8 8 12 4 4 4 9 9 30 4 4 10 5 5 13 1 1 6 7 7 16 7 7 17 8 8 19 8 8 20 9 9 21 10 10 18 11 11 18 16 16 17 13 13 23 14 14 23 15 15 24 15 15 25 19 19 20 21 21 26 22 22 26 2 2 24 2 2 2 46 46 47 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 27 6 7 28 7 28 28 8 12 29 12 29 29 9 30 31 30 31 31 10 11 11 13 14 14 6 15 15 16 32 32 17 33 33 19 34 34 20 35 35 21 22 22 18 36 36 18 37 37 17 38 38 23 39 39 23 40 40 24 41 41 25 42 42 20 43 43 26 44 44 26 45 45 24 25 25 46 47 48 47 48 48 118.1811 112.1379 110.8205 107.588 109.5353 107.6694 108.9744 110.4036 111.2198 108.5791 109.776 109.4741 107.316 111.288 110.2341 111.0303 110.383 107.8868 105.8585 121.5315 118.9689 119.4854 120.5558 119.592 119.8502 121.2355 121.1825 117.5806 120.1491 120.2979 119.5529 120.1764 119.8171 119.9993 119.95 120.277 119.7728 119.9265 120.4148 119.6554 123.1816 117.5011 119.3129 120.2164 119.8555 119.9281 120.1979 119.7755 120.0265 119.7683 120.1183 120.1132 120.2056 119.7836 120.0108 120.2244 119.7751 120.0004 120.739 120.3062 118.9532 121.1962 118.8426 119.9611 119.8429 120.06 120.0971 118.7567 121.8895 119.3535 118.2691 120.0293 121.7013 112.643 125.6344 121.7227 110.2888 110.2869 101.6669 112.0876 111.0364 111.0095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A83 A84 3 3 12 12 5 5 2 2 -1 -2 180.0808 estimate D2E/DX2|estimate D2E/DX2 180.793 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 D116 D117 27 27 26 26 26 6 6 6 7 7 7 28 28 28 5 5 5 7 7 7 28 28 28 5 5 6 6 28 28 4 4 12 12 29 29 4 4 30 30 31 31 4 4 11 11 4 4 10 10 5 5 14 14 5 5 13 13 1 1 6 6 7 7 32 32 7 7 33 33 8 8 34 34 8 8 35 35 9 9 22 22 9 9 21 21 10 10 36 36 11 11 37 37 13 13 39 39 14 14 40 40 15 15 41 41 15 15 42 42 21 21 44 44 22 22 45 45 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 27 27 27 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 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 24 25 46 47 48 8 12 29 8 12 29 8 12 29 9 30 31 9 30 31 9 30 31 10 11 10 11 10 11 13 14 13 14 13 14 1 15 1 15 1 15 16 32 16 32 17 33 17 33 19 34 19 34 20 35 20 35 21 22 21 22 18 36 18 36 18 37 18 37 23 39 23 39 23 40 23 40 24 41 24 41 25 42 25 42 17 38 17 38 16 38 16 38 20 43 20 43 19 43 19 43 26 44 26 44 26 45 26 45 2 25 2 25 2 24 2 24 179.5167 -0.4627 62.3461 -61.9913 -179.8068 -176.5891 -54.4706 63.3921 60.664 -177.2174 -59.3547 -58.3787 63.7398 -178.3975 158.1655 -79.0141 37.9696 -78.3634 44.457 161.4408 40.0034 162.8238 -80.1925 50.6716 -130.706 -73.5722 105.0502 168.8751 -12.5025 73.2554 -106.2275 -49.7091 130.808 -167.2659 13.2512 -15.3087 165.1254 -138.0436 42.3906 106.7274 -72.8384 179.5008 -0.3995 0.8853 -179.015 -179.5121 -0.4883 -0.861 178.1628 -179.7348 0.4414 -0.2532 179.923 179.6474 0.3128 0.1608 -179.1738 -166.5929 12.6389 12.9732 -167.795 -0.3038 179.7961 179.5972 -0.3029 0.2547 -179.8433 -178.7674 1.1346 0.1479 -179.8706 179.9726 -0.0459 0.0372 -179.8416 179.3769 -0.5019 179.6848 0.1437 0.4663 -179.0748 -179.9715 -0.0543 -0.7088 179.2083 -0.3081 179.8573 179.5919 -0.2427 0.3326 -179.8328 -179.5691 0.2655 0.0502 179.968 -179.9313 -0.0134 -0.143 179.9392 179.7356 -0.1823 0.0135 -179.8031 179.5606 -0.2559 0.4544 -179.7556 -179.4619 0.3282 179.747 -0.2728 -0.4317 179.5485 -179.9815 0.0409 0.2321 -179.7454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 107583 LenC2= 17043 LenP2D= 52598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.13D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00364 0.00389 0.00501 0.00558 0.00776 0.01028 0.01442 0.01452 0.01674 0.01960 0.01998 0.02040 0.02045 0.02057 0.02069 0.02085 0.02086 0.02088 0.02090 0.02092 0.02099 0.02106 0.02109 0.02109 0.02110 0.02112 0.02113 0.02114 0.02114 0.02116 0.02118 0.02120 0.02125 0.02153 0.03298 0.03799 0.04182 0.04778 0.05167 0.05192 0.05516 0.05694 0.07853 0.08508 0.09292 0.09953 0.09964 0.10618 0.12702 0.15634 0.15749 0.15956 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16022 0.16062 0.16180 0.16433 0.18454 0.20491 0.21546 0.21993 0.22000 0.22002 0.22029 0.22050 0.22532 0.22931 0.23483 0.23534 0.24128 0.24484 0.24810 0.24889 0.25136 0.25270 0.25351 0.26381 0.28795 0.29736 0.30428 0.30742 0.30830 0.30987 0.32031 0.32697 0.32770 0.33461 0.33865 0.34109 0.34381 0.34425 0.34618 0.34694 0.34844 0.34904 0.34931 0.34946 0.34991 0.35000 0.35031 0.35050 0.35089 0.35121 0.35675 0.36409 0.39059 0.40755 0.41621 0.41651 0.41665 0.41722 0.41966 0.44141 0.44844 0.45200 0.45268 0.45437 0.45560 0.45849 0.45891 0.45987 0.46046 0.47028 0.48944 0.52416 0.79143 1.20472 RFO step: Lambda=-4.21139859D-08. 1 2 0.00069200 0.00000018 0.00000008 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 D116 D117 2.39806 2.63728 2.77445 2.25602 2.99527 2.92674 2.89355 2.08816 2.90375 2.79407 2.09494 2.90606 2.09029 2.09821 2.68238 2.67487 2.67794 2.67346 2.82244 2.66871 2.07592 2.66996 2.06987 2.66756 2.07295 2.67012 2.07180 2.69393 2.68434 2.67288 2.07132 2.67130 2.07077 2.07082 2.67341 2.07052 2.67082 2.07033 2.65018 2.06873 2.65677 2.06964 2.07052 2.68343 2.06715 2.68552 2.06727 2.09124 2.09114 2.07748 2.05968 1.95306 1.91825 1.87498 1.95119 1.87453 1.88858 1.94925 1.93814 1.88323 1.93318 1.89414 1.86255 1.95889 1.93480 1.92408 1.91706 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-0.00014 2.39817 2.63733 2.77442 2.25604 2.99516 2.92672 2.89351 2.08819 2.90366 2.79411 2.09496 2.90607 2.09026 2.09817 2.68235 2.67486 2.67794 2.67342 2.82232 2.66868 2.07593 2.66992 2.06984 2.66753 2.07295 2.67010 2.07180 2.69390 2.68434 2.67286 2.07130 2.67126 2.07076 2.07080 2.67340 2.07050 2.67078 2.07031 2.65018 2.06871 2.65675 2.06963 2.07051 2.68337 2.06715 2.68549 2.06727 2.09123 2.09113 2.07747 2.05958 1.95304 1.91804 1.87493 1.95124 1.87462 1.88873 1.94906 1.93818 1.88321 1.93335 1.89417 1.86254 1.95893 1.93477 1.92407 1.91688 1.86891 1.85638 2.11216 2.10218 2.06884 2.10554 2.09604 2.08109 2.10190 2.11084 2.07009 2.11009 2.09653 2.07654 2.10833 2.07976 2.09501 2.10084 2.09152 2.09069 2.10240 2.09028 2.09048 2.14805 2.06928 2.06578 2.09535 2.09291 2.09492 2.09857 2.08994 2.09467 2.08518 2.09835 2.09964 2.09758 2.09075 2.09484 2.09647 2.09052 2.09620 2.11033 2.10289 2.06989 2.12028 2.05579 2.10712 2.08798 2.09730 2.09789 2.09172 2.12320 2.06827 2.08068 2.08885 2.11366 2.01100 2.17462 2.09757 1.94029 1.93995 1.83227 1.91689 1.91640 1.91644 3.13407 3.14229 3.13495 -0.00534 1.07639 -1.06471 -3.13569 -3.00490 -0.83746 1.19806 1.09964 -3.01611 -0.98060 -0.95145 1.21599 -3.03168 2.84114 -1.29137 0.75943 -1.28193 0.86875 2.91954 0.78750 2.93818 -1.29421 1.11683 -2.02448 -1.06286 2.07902 -3.12388 0.01800 1.32925 -1.77763 -0.84089 2.33540 -2.88021 0.29609 -0.22995 2.93999 -2.39065 0.77929 1.88378 -1.22947 -3.13790 0.00990 0.00341 -3.13197 3.13730 -0.01859 -0.00401 3.12328 -3.10597 0.05322 0.00121 -3.12279 3.10486 -0.02866 -0.00251 -3.13603 -3.05873 0.06934 0.05436 -3.10075 0.00004 -3.13890 3.13549 -0.00345 0.00118 3.13894 -3.12599 0.01177 0.00107 -3.13491 3.12507 -0.01091 0.00154 -3.14005 3.13506 -0.00652 3.12848 -0.00064 0.00038 -3.12874 -3.13364 0.00760 -0.00492 3.13632 -0.00293 -3.14048 3.13601 -0.00155 0.00234 3.13988 -3.13542 0.00213 -0.00205 -3.13925 3.13391 -0.00329 0.00075 3.13795 -3.14085 -0.00364 0.00383 -3.13528 3.13318 -0.00593 0.00512 -3.13727 -3.13611 0.00469 3.13919 -0.00364 -0.00480 3.13555 3.13945 -0.00078 -0.00134 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000009 0.004206 0.000692 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.354450e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 24 25 25 27 27 27 9 26 27 12 5 6 7 28 8 12 29 9 30 31 10 11 13 14 15 16 32 17 33 19 34 20 35 21 22 18 36 18 37 38 23 39 23 40 24 41 25 42 43 26 44 26 45 46 47 48 1.269 1.3956 1.4682 1.1938 1.585 1.5488 1.5312 1.105 1.5366 1.4786 1.1086 1.5378 1.1061 1.1103 1.4195 1.4155 1.4171 1.4147 1.4936 1.4122 1.0985 1.4129 1.0953 1.4116 1.097 1.413 1.0963 1.4256 1.4205 1.4144 1.0961 1.4136 1.0958 1.0958 1.4147 1.0957 1.4133 1.0956 1.4024 1.0947 1.4059 1.0952 1.0957 1.42 1.0939 1.4211 1.094 1.1066 1.1066 1.0994 -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|-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 26 5 5 5 6 6 7 4 4 4 8 8 12 4 4 4 9 9 30 4 4 10 5 5 13 1 1 6 7 7 16 7 7 17 8 8 19 8 8 20 9 9 21 10 10 18 11 11 18 16 16 17 13 13 23 14 14 23 15 15 24 15 15 25 19 19 20 21 21 26 22 22 26 2 2 24 2 2 2 46 46 47 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 27 6 7 28 7 28 28 8 12 29 12 29 29 9 30 31 30 31 31 10 11 11 13 14 14 6 15 15 16 32 32 17 33 33 19 34 34 20 35 35 21 22 22 18 36 36 18 37 37 17 38 38 23 39 39 23 40 40 24 41 41 25 42 42 20 43 43 26 44 44 26 45 45 24 25 25 46 47 48 47 48 48 118.0109 111.9018 109.9079 107.4287 111.7947 107.4027 108.2075 111.684 111.0473 107.9011 110.7632 108.5262 106.7165 112.2361 110.8558 110.2419 109.8393 107.0812 106.3513 121.0221 120.4419 118.536 120.6357 120.0969 119.2379 120.429 120.9404 118.61 120.899 120.1228 118.9772 120.799 119.1629 120.033 120.3701 119.836 119.7863 120.458 119.7659 119.7745 123.0835 118.5533 118.3589 120.0547 119.9158 120.0294 120.2385 119.7454 120.0157 119.4722 120.2266 120.3008 120.1823 119.7912 120.0257 120.1195 119.7766 120.104 120.9155 120.4862 118.5946 121.4831 117.7884 120.7285 119.6321 120.1657 120.2017 119.8457 121.6516 118.5025 119.2152 119.682 121.1028 115.2225 124.5968 120.1807 111.1692 111.1497 104.9822 109.8336 109.8005 109.8021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A83 3 12 5 2 -1 179.5701 -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 D115 D116 27 27 26 26 26 6 6 6 7 7 7 28 28 28 5 5 5 7 7 7 28 28 28 5 5 6 6 28 28 4 4 12 12 29 29 4 4 30 30 31 31 4 4 11 11 4 4 10 10 5 5 14 14 5 5 13 13 1 1 6 6 7 7 32 32 7 7 33 33 8 8 34 34 8 8 35 35 9 9 22 22 9 9 21 21 10 10 36 36 11 11 37 37 13 13 39 39 14 14 40 40 15 15 41 41 15 15 42 42 21 21 44 44 22 22 45 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 26 26 27 27 27 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 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 24 25 46 47 48 8 12 29 8 12 29 8 12 29 9 30 31 9 30 31 9 30 31 10 11 10 11 10 11 13 14 13 14 13 14 1 15 1 15 1 15 16 32 16 32 17 33 17 33 19 34 19 34 20 35 20 35 21 22 21 22 18 36 18 36 18 37 18 37 23 39 23 39 23 40 23 40 24 41 24 41 25 42 25 42 17 38 17 38 16 38 16 38 20 43 20 43 19 43 19 43 26 44 26 44 26 45 26 45 2 25 2 25 2 24 2 179.6167 -0.3066 61.6772 -61.002 -179.6584 -172.1692 -47.9899 68.6368 62.9973 -172.8234 -56.1967 -54.5188 69.6605 -173.7128 162.8058 -73.9567 43.5328 -73.414 49.8235 167.313 45.1399 168.3774 -74.1331 63.9878 -116.0268 -60.9074 119.078 -178.9816 1.0038 76.1657 -101.8464 -48.1729 133.815 -165.0112 16.9767 -13.1915 168.4435 -136.9981 44.6368 107.9166 -70.4484 -179.8071 0.5567 0.2073 -179.4289 179.7693 -1.0498 -0.245 178.9359 -177.96 3.0427 0.069 -178.9282 177.8978 -1.6371 -0.142 -179.6769 -175.2717 3.9534 3.0847 -177.6903 0.0009 -179.8443 179.6412 -0.204 0.0751 179.8573 -179.0986 0.6835 0.0597 -179.6164 179.0574 -0.6187 0.0865 -179.9119 179.6214 -0.377 179.2545 -0.03 0.0281 -179.2564 -179.5468 0.433 -0.2847 179.6951 -0.1743 -179.943 179.6708 -0.098 0.137 179.9055 -179.6446 0.124 -0.1158 -179.8614 179.5595 -0.1861 0.0431 179.7886 -179.9585 -0.213 0.2153 -179.6446 179.5131 -0.3469 0.2906 -179.7581 -179.6887 0.2626 179.8629 -0.2101 -0.2727 179.6542 179.8798 -0.0399 -0.0708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.26229999999975 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1.402934 3.499588 4.074382 0.000000 3.218480 8.598165 5.928132 2.515771 3.677071 3.448707 1.403038 3.784431 3.554793 2.423718 0.000000 4.561950 9.051402 1.155161 2.494379 1.463932 2.959418 3.825765 2.440524 4.186608 4.409325 4.886558 0.000000 5.195499 10.990507 3.668497 3.206076 2.538200 4.593629 3.811785 1.402720 5.436578 4.625643 4.223645 2.940206 0.000000 6.103369 11.225647 4.590167 3.493030 2.525115 4.839443 3.427792 1.401741 6.012844 3.447493 4.187148 3.592318 2.426899 0.000000 2.356996 4.150754 5.731803 3.886886 5.129869 2.570495 4.372646 6.386046 1.485458 5.017239 4.757487 5.315184 6.884571 7.319812 0.000000 5.343723 9.132257 6.902308 3.827897 4.358754 4.450069 2.427092 4.554118 5.085606 1.397528 2.795515 5.772749 5.600854 4.201678 5.899209 0.000000 4.371582 9.194634 7.227809 3.806400 4.827661 4.635329 2.427247 4.776293 4.680115 2.795987 1.397218 6.144274 5.274562 4.826386 5.679927 2.419246 0.000000 5.315090 9.453414 7.650771 4.322046 5.106101 5.048197 2.805892 5.102518 5.344534 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1.398098 9.553763 9.835413 0.000000 4.779696 2.316673 7.030501 5.869495 6.814947 4.360936 6.339602 8.240104 3.810264 6.598418 6.928369 6.813034 8.910812 9.070286 2.429958 7.404020 7.698533 7.921750 10.254542 10.393314 1.386846 2.806275 10.932462 0.000000 4.174632 2.465965 8.051543 6.245608 7.557843 5.001968 6.503465 8.765177 3.771482 7.064485 6.587009 7.726182 9.190667 9.665801 2.440079 7.665843 7.228551 7.746724 10.422475 10.842482 2.818578 1.394428 11.190342 2.459820 0.000000 4.979225 1.369814 8.061529 6.609834 7.746454 5.192078 6.953637 9.087357 4.271324 7.324234 7.287052 7.815275 9.649740 9.946672 2.787236 7.990290 7.955797 8.291355 10.949977 11.211888 2.410264 2.400620 11.672695 1.413951 1.402274 0.000000 7.039392 1.450318 10.419170 8.941555 10.140700 7.574490 9.170886 11.446707 6.530208 9.517872 9.327879 10.213158 11.958914 12.292670 5.082620 10.011547 9.830925 10.166220 13.227501 13.529149 4.825306 4.266481 13.965751 3.664552 2.875085 2.419971 0.000000 2.356290 8.225313 3.600133 1.127093 2.181582 2.167948 2.163658 2.733939 2.599723 3.451633 2.579606 2.759896 2.882367 3.900718 4.078571 4.585996 3.972554 4.795604 4.106148 4.873075 4.918200 4.963322 4.960063 6.278020 6.323174 6.865033 9.122257 0.000000 4.855005 8.999698 3.139286 2.195157 1.127604 2.837997 2.764206 2.172967 4.303944 2.715880 4.098203 2.096959 3.449267 2.605328 5.358708 4.021188 5.056894 5.028681 4.590585 3.997915 5.446766 6.637216 4.810828 6.748440 7.759914 7.789683 10.189591 3.113021 0.000000 3.193820 6.245677 4.303380 2.187490 2.983400 1.108329 2.629603 4.345791 2.170719 2.821463 3.729519 3.548334 5.274522 5.021081 2.742205 4.001616 4.684901 4.800456 6.557622 6.356329 2.789111 4.038107 7.023655 4.075353 5.031246 5.025414 7.399768 3.083210 2.819844 0.000000 3.006377 6.569873 2.907188 2.199326 2.680242 1.110583 3.451477 4.121868 2.140202 4.079931 4.452017 2.489102 4.730993 5.171635 2.919883 5.406225 5.691499 6.094801 6.119913 6.466182 3.007703 4.254460 6.870312 4.350934 5.309624 5.328116 7.731914 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13.833688 5.125302 4.223377 14.143780 4.095285 2.879891 2.777617 1.106582 9.162783 10.542041 7.793325 7.786836 9.748719 9.967224 11.421997 12.525228 10.933804 11.142378 11.592838 13.684495 14.623857 6.116757 4.769798 15.142878 4.514831 2.388278 1.811117 0.000000 8.183171 2.049062 11.120916 10.034528 11.167407 8.602819 10.378657 12.552020 7.600701 10.441231 10.922797 11.067150 13.083096 13.429866 6.124274 11.036562 11.494741 11.553577 14.391774 14.708695 5.709585 5.362769 15.160743 4.426033 3.964927 3.325708 1.099357 10.245609 11.208416 8.410728 8.649009 10.211022 11.059532 12.576633 13.201779 11.265942 12.053152 12.153341 14.891827 15.428886 6.578761 6.071491 16.189019 4.475751 3.686664 1.804843 1.804817 0.000000 0.3745588 0.0861134 0.0773027 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= 295 295 296 296 296 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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= 20910 NPrTT= 107583 LenC2= 16891 LenP2D= 52005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.43D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 295 295 295 295 296 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1130.40252769002 -1130.45816099045 -0.055633300438 -1130.66081975565 -0.202658765200 -1130.05840761836 0.602412137294 -1130.75438811454 -0.695980496175 -1130.80007472206 -0.045686607526 -1130.80161128717 -0.001536565112 -1130.80176130039 -0.000150013215 -1130.80177841075 -0.000017110359 -1130.80193994034 -0.000161529591 -1130.80194882589 -0.000008885551 -1130.80194315157 0.000005674324 -1130.80195023628 -0.000007084715 -1130.80195048829 -0.000000252006 -1130.80195049805 -0.000000009769 -1130.80195049831 -0.000000000254 -1130.80195049840 -0.000000000092 -1130.80195049841 -0.000000000012 -1130.80195050 18 1.126282195174e+03 -7.090110238793e+03 2.603750855344e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314422 IEndB= 314422 NGot= 939524096 MDV= 939323971 LenX= 939323971 LenY= 939226186 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.27551007e+00 1.62678868e+00 -4.25978483e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020189005 0.019522122 0.070834728 -0.008959571 -0.002776729 -0.006752228 -0.007627232 -0.086194850 0.007948191 -0.002918225 -0.006374846 0.010123967 -0.001352713 0.003526255 -0.010689662 0.004696085 -0.004950293 -0.009269185 0.001373948 -0.008828079 0.007646603 -0.002689819 -0.001985402 -0.007588692 -0.020864474 -0.017198673 -0.060668992 -0.000772055 -0.001296259 -0.002611544 -0.000291998 -0.001377477 0.007034843 0.004523507 0.077043078 -0.010053448 -0.003827582 -0.002902202 0.003833930 -0.000273868 0.001477315 -0.003521782 0.005329139 0.002324032 0.005966024 0.000358354 0.002695718 -0.010010300 -0.000715625 0.006381401 0.007879055 0.000697822 0.010094167 -0.000676643 0.001961178 -0.003103595 0.009492324 0.005572833 0.006676868 -0.005907305 0.007575152 -0.003220485 -0.008374713 0.001310953 0.004165553 0.009602681 0.009078205 0.003284610 0.003189546 0.001145425 -0.000025440 0.000997869 -0.001688704 0.001969281 0.003919788 0.002909924 -0.006564344 -0.012055768 -0.005814565 -0.005353065 -0.010987356 -0.001811281 0.002987008 -0.012483858 0.001726736 -0.003481887 0.011037271 -0.000221571 -0.000376818 0.001597455 0.000305292 -0.000542453 0.001280206 0.000006536 -0.003276273 -0.005845559 0.000236571 -0.001964114 0.001206524 -0.002488118 -0.003575520 0.001911206 -0.001970167 0.000480838 -0.004423442 0.000523976 0.002184975 -0.004818520 -0.000208212 0.002986556 0.003644262 0.000357203 0.005437232 -0.000785606 0.001516012 -0.001334693 0.003875911 0.002719627 0.002764152 -0.002496225 0.001683335 -0.000835944 -0.001409183 0.001409185 -0.000740056 -0.001295027 0.004534798 0.001403250 0.001610187 -0.002576206 -0.001262608 -0.002361078 -0.004537514 0.002405140 0.003447156 -0.001981148 0.007686257 0.003680020 -0.002621937 -0.001062516 0.008186799 -0.005528214 0.003108811 0.005139570 0.086194850 0.013662456 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1130.81831306516 -1130.81833276668 -0.000019701524 -1130.81832880928 0.000003957406 -1130.81833319817 -0.000004388895 -1130.81833333502 -0.000000136848 -1130.81833334120 -0.000000006178 -1130.81833334272 -0.000000001523 -1130.81833334290 -0.000000000183 -1130.81833334295 -0.000000000046 -1130.81833334 9 1.124956691748e+03 -7.027033831554e+03 2.573029783644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314422 IEndB= 314422 NGot= 939524096 MDV= 939323971 LenX= 939323971 LenY= 939226186 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810270 -18.750753 -14.013803 -9.988374 -9.983806 -9.963505 -9.956744 -9.947903 -9.927593 -9.926582 -9.924735 -9.921148 -9.920076 -9.919783 -9.917412 -9.915994 -9.912673 -9.910478 -9.910309 -9.910160 -9.909824 -9.909544 -9.908326 -9.907744 -9.906364 -9.905027 -9.901595 -0.986256 -0.945820 -0.838771 -0.793818 -0.791006 -0.778683 -0.751253 -0.713843 -0.702363 -0.694350 -0.679140 -0.674621 -0.671487 -0.656412 -0.645916 -0.594050 -0.564590 -0.560403 -0.555264 -0.546213 -0.541214 -0.522228 -0.501946 -0.487867 -0.475099 -0.468171 -0.456907 -0.446574 -0.433531 -0.426867 -0.423840 -0.419419 -0.413078 -0.404508 -0.400704 -0.396706 -0.389937 -0.385912 -0.382664 -0.379609 -0.375098 -0.372331 -0.362481 -0.357889 -0.349667 -0.343918 -0.330088 -0.324635 -0.323313 -0.321597 -0.318206 -0.311259 -0.307261 -0.304296 -0.297556 -0.293688 -0.292144 -0.287196 -0.283429 -0.282563 -0.243132 -0.230410 -0.226743 -0.225319 -0.220957 -0.209464 -0.202435 -0.091316 -0.051284 -0.046807 -0.043931 -0.042682 -0.034877 -0.011107 -0.006906 -0.000780 0.030371 0.064516 0.079569 0.080686 0.086152 0.088802 0.092296 0.095389 0.100359 0.101630 0.106027 0.124732 0.127993 0.128948 0.132282 0.136825 0.139522 0.141093 0.144504 0.149208 0.154156 0.157444 0.157577 0.166127 0.168269 0.170729 0.175610 0.182090 0.184765 0.192974 0.203143 0.204278 0.213780 0.216462 0.219403 0.222478 0.227578 0.232189 0.237784 0.244344 0.251783 0.252201 0.262007 0.267009 0.272216 0.276504 0.278554 0.282667 0.288219 0.290197 0.291550 0.298005 0.305708 0.309618 0.315179 0.320713 0.328594 0.333185 0.336138 0.339636 0.342613 0.346447 0.349267 0.353171 0.357842 0.363838 0.364689 0.367186 0.371458 0.373941 0.376457 0.379823 0.383335 0.388268 0.392591 0.400846 0.402624 0.404602 0.412377 0.415487 0.419179 0.419962 0.423418 0.426174 0.430899 0.435267 0.440569 0.451563 0.456617 0.461640 0.474823 0.477012 0.483474 0.488225 0.495334 0.500238 0.510295 0.516708 0.522025 0.534336 0.538200 0.548575 0.558193 0.564357 0.592439 0.595172 0.604674 0.606774 0.613925 0.616586 0.620572 0.622442 0.627353 0.640905 0.651861 0.653240 0.663692 0.668374 0.673704 0.696074 0.701961 0.710899 0.727247 0.736109 0.750411 0.759496 0.767746 0.772045 0.793514 0.820046 0.826170 0.836253 0.851548 0.863676 0.875061 0.888090 0.903322 0.913709 0.916019 0.917513 0.929196 0.939235 0.948520 0.953560 0.969065 0.975234 0.993384 0.999175 1.013318 1.034672 1.038127 1.040209 1.044622 1.063149 1.068660 1.073047 1.102174 1.110021 1.119043 1.124629 1.138492 1.155321 1.166433 1.179690 1.191088 1.202838 1.224276 1.235612 1.268902 1.291418 1.322088 1.337717 1.352405 1.377065 1.381095 1.413602 1.465786 1.486822 1.508601 1.584050 1.707333 1.764643 22.273024 22.349797 22.350576 22.496644 22.500144 22.512357 22.542134 22.558077 22.559830 22.561191 22.576083 22.587615 22.625519 22.645305 22.659807 22.677782 22.686590 22.688734 22.698729 22.708650 22.728403 22.772688 22.775585 22.785987 31.498171 41.539389 41.558400 29.116351 29.116972 22.047694 15.955740 15.956961 15.958235 15.956416 15.947931 15.956949 15.954896 15.954404 15.954225 15.953218 15.954194 15.954039 15.954732 15.954368 15.955010 15.954890 15.955735 15.956257 15.954618 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56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 O 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 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 1.13253 0.85916 0.97354 0.87469 1.32784 0.98051 1.05909 0.44089 0.33867 0.24504 1.13233 0.85935 0.94659 0.89970 0.96640 1.27309 1.18900 0.15696 0.45246 0.38094 1.16043 0.82962 0.95145 0.75619 0.82984 1.05879 0.82256 0.22416 0.15743 0.22175 1.17432 0.81391 0.71811 0.68514 0.83215 0.85715 0.92874 0.03145 0.06063 0.18155 1.17429 0.81390 0.72307 0.68509 0.89368 0.81923 0.93361 0.04153 0.05418 0.15498 1.17423 0.81403 0.71685 0.72253 0.86132 0.92392 0.90467 0.09767 0.20567 0.17475 1.17440 0.81389 0.75456 0.39969 0.77216 0.89312 0.91639 0.19256 -0.15137 -0.31258 1.17439 0.81390 0.75362 0.40267 0.85825 0.83910 0.88352 -0.08305 0.03042 -0.18836 1.17464 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45 46 47 48 O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.231960 -0.256826 -0.012225 -0.283155 -0.293556 -0.595626 0.547188 0.515538 0.142755 -0.419180 -0.408873 -0.234605 -0.388811 -0.419558 0.303350 -0.250208 -0.226621 -0.243411 -0.234384 -0.225260 -0.314222 -0.357512 -0.240602 -0.375764 -0.358833 0.332037 -0.536649 0.274310 0.257899 0.236269 0.272067 0.221080 0.241407 0.243718 0.233367 0.223325 0.225285 0.227448 0.227611 0.227133 0.245887 0.276007 0.229781 0.254987 0.245655 0.226619 0.227370 0.249750 0.00000 -1.15480221e+00 1.43067908e+00 -3.31521377e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9352 3.6364 -0.8426 4.7486 -113.6964 -171.1357 -149.8940 9.2825 -3.2791 -4.0641 31.2123 -26.2270 -4.9853 9.2825 -3.2791 -4.0641 -258.0112 68.5555 0.5469 -2.9243 26.1466 104.0211 29.8309 -12.5053 13.2227 -19.3275 -10897.0808 -3094.3255 -1051.4046 -451.5156 -529.0812 -385.7771 -37.1741 -161.9204 7.0726 -3069.9878 -2504.6882 -629.1045 -67.0446 -33.4882 -186.4064 0 -1130.8183333 7.038E-9 1.291E-5 23.2055974,-19.4991506,-3.7064468,6.9013484,-2.4379554,-3.0215359 C01 [X(C24H21N1O2)] -1.1548022 1.4306791 -0.3315214 @ 0.000012408 0.000023805 0.000044508 -0.000025929 -0.000011202 -0.000012830 0.000003601 0.000009292 0.000004820 0.000005097 0.000008020 -0.000006507 0.000023125 0.000008729 0.000014896 0.000011386 -0.000027903 -0.000025972 -0.000014873 -0.000000540 -0.000007731 -0.000026156 0.000018019 0.000004504 -0.000041925 -0.000039925 -0.000062316 0.000001790 0.000004487 0.000007256 0.000012438 0.000019274 0.000002006 -0.000011594 -0.000014974 0.000002024 0.000010582 0.000010035 0.000015283 -0.000001739 -0.000005349 0.000014045 0.000006599 0.000011803 0.000018688 -0.000000508 -0.000007392 -0.000000081 -0.000001024 -0.000005999 -0.000021956 0.000004624 -0.000008454 0.000005754 -0.000005378 0.000003059 -0.000003279 0.000001871 -0.000000658 0.000011245 0.000026831 -0.000008311 -0.000000269 -0.000012022 0.000001672 -0.000012809 -0.000005598 0.000001728 -0.000006787 -0.000019642 0.000007281 0.000014512 -0.000003034 -0.000006385 -0.000004538 0.000038600 0.000003946 0.000011318 0.000007812 -0.000003413 -0.000005138 0.000007270 -0.000008917 0.000011353 -0.000002780 0.000001504 -0.000004749 -0.000004520 0.000016423 0.000014649 0.000004011 0.000011817 0.000014019 0.000005283 -0.000004898 -0.000001695 -0.000000592 0.000004183 -0.000013457 0.000001777 0.000004319 -0.000000353 0.000000228 -0.000005367 0.000002169 0.000003278 -0.000008234 0.000001600 -0.000005835 0.000000060 -0.000007875 -0.000005664 -0.000006474 -0.000004477 -0.000003336 0.000008641 0.000000990 -0.000001117 -0.000002580 0.000006019 -0.000001149 0.000003541 0.000004082 -0.000002466 -0.000000909 -0.000006535 -0.000006768 0.000006497 0.000000925 0.000004614 -0.000007352 0.000002151 0.000002790 0.000003098 -0.000008170 0.000000248 -0.000009441 -0.000001039 0.000000389 0.000006499 -0.000005661 0.000006998 -0.000003054 -0.000004594 334.26229999999975 AuxInfo=1/0/N:27,18,23,16,17,19,20,10,11,13,14,21,22,24,25,6,12,7,8,15,26,4,5,9,3,1,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.3,21.3,24.3,25.1,26.1/rA:48O1ON1CCCC3C3C3C3C3C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s6;s7;s7;s3s5;s8;s8;s9;s10;s11;s16s17;s13;s14;s15;s15;s19s20;s21;s22;s2s24s25;s2;s4;s5;s6;s6;s10;s11;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000220429 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C24H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.26229999999975 0 1 AuxInfo=1/0/N:27,18,23,16,17,19,20,10,11,13,14,21,22,24,25,6,12,7,8,15,26,4,5,9,3,1,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.3,21.3,24.3,25.1,26.1/rA:48O1ON1CCCC3C3C3C3C3C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s6;s7;s7;s3s5;s8;s8;s9;s10;s11;s16s17;s13;s14;s15;s15;s19s20;s21;s22;s2s24s25;s2;s4;s5;s6;s6;s10;s11;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32589.inp" -scrdir="/scratch/" chk=000220429-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 000220429 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000137 0.000045 0.093373 0.025016 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.605578e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2198.2290480969 312 732 312 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.26229999999975 AuxInfo=1/0/N:27,18,23,16,17,19,20,10,11,13,14,21,22,24,25,6,12,7,8,15,26,4,5,9,3,1,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.3,21.3,24.3,25.1,26.1/rA:48O1ON1CCCC3C3C3C3C3C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s6;s7;s7;s3s5;s8;s8;s9;s10;s11;s16s17;s13;s14;s15;s15;s19s20;s21;s22;s2s24s25;s2;s4;s5;s6;s6;s10;s11;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.461887 0.000000 5.352918 9.143614 0.000000 2.802170 8.080780 3.560224 0.000000 4.311897 9.156370 2.672375 1.585030 0.000000 2.439673 6.614991 3.632180 1.548763 2.596611 0.000000 3.238777 8.488282 4.979657 1.531200 2.551416 2.550335 0.000000 5.158379 10.567301 3.526858 2.583267 1.536598 3.952807 3.065291 0.000000 1.268999 5.727271 4.816545 2.562455 3.949391 1.537824 3.190296 5.107635 0.000000 4.271679 8.546710 5.602052 2.568989 3.156645 3.146357 1.419455 3.770699 3.926839 0.000000 3.384067 9.148391 5.993731 2.558209 3.616598 3.637945 1.415481 3.658825 3.819304 2.436818 0.000000 4.735603 9.057294 1.193835 2.526219 1.478559 2.927664 3.856826 2.481554 4.251318 4.479457 4.895349 0.000000 5.377047 11.147131 3.739258 3.299649 2.566820 4.646288 3.952904 1.417107 5.567999 4.935745 4.195195 2.982310 0.000000 6.140657 11.441978 4.712832 3.525072 2.557899 4.902233 3.442665 1.414734 6.078005 3.746297 3.920063 3.664245 2.442976 0.000000 2.406257 4.233846 5.707781 3.939309 5.195993 2.606784 4.464427 6.481938 1.493570 4.900910 5.124114 5.326381 6.998126 7.417760 0.000000 5.187184 9.250122 6.983840 3.870098 4.456432 4.462749 2.463340 4.787789 4.998642 1.412222 2.821041 5.840279 5.908874 4.437887 5.859933 0.000000 4.482476 9.810412 7.302191 3.862044 4.793145 4.822348 2.459235 4.698822 4.914184 2.817207 1.412881 6.165285 5.303427 4.584383 6.048304 2.442596 0.000000 5.280821 9.863052 7.735718 4.380726 5.140603 5.163869 2.849539 5.186470 5.424047 2.448624 2.450734 6.569844 6.069882 4.818448 6.379799 1.414426 1.413592 0.000000 6.494896 12.478003 5.021054 4.557639 3.865231 5.984406 4.923263 2.454297 6.826826 5.850230 4.873811 4.338823 1.411609 2.821851 8.289308 6.602437 5.751812 6.561507 0.000000 7.140737 12.743123 5.784916 4.724427 3.860824 6.186392 4.524035 2.454491 7.249774 4.888510 4.638804 4.835002 2.823206 1.412966 8.647503 5.325804 5.095448 5.423533 2.444604 0.000000 3.708570 3.674728 5.701827 4.535426 5.495162 3.012908 5.135629 6.938107 2.566606 5.278214 6.052291 5.455809 7.605976 7.822084 1.425567 6.282697 6.947290 7.054848 8.963532 9.148764 0.000000 2.830612 3.748758 6.950178 5.055972 6.435277 3.899675 5.419534 7.609274 2.505334 5.921279 5.789275 6.596981 7.999253 8.547271 1.420492 6.695433 6.578842 7.001241 9.218666 9.698885 2.444129 0.000000 7.299280 13.224468 5.917368 5.151346 4.375428 6.649725 5.167096 2.839324 7.579617 5.834044 5.073646 5.110964 2.449908 2.449121 9.038611 6.352322 5.658848 6.273986 1.414707 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7.781007 2.592190 3.088040 1.774224 0.000000 4.680687 8.263418 5.226719 2.783554 3.050856 3.011598 2.187857 3.948272 4.047833 1.098530 3.437809 4.186343 5.232098 3.964845 4.844200 2.168938 3.915619 3.436955 6.258487 5.245614 4.923183 6.016004 6.268259 6.111542 7.030781 7.069718 9.386872 3.839030 2.383630 2.359047 3.798922 0.000000 3.108380 9.327795 5.938251 2.749265 3.844246 3.858486 2.171256 3.749086 3.841431 3.428964 1.095330 4.935035 3.906228 4.252492 5.223280 3.916287 2.178325 3.442580 4.524338 4.826386 6.299636 5.766296 4.951087 7.581073 7.144950 7.950837 10.008720 2.324719 4.473571 4.472414 4.671045 4.343768 0.000000 4.978025 10.674876 3.267538 3.289470 2.771415 4.414978 4.260624 2.181356 5.201562 5.380946 4.529164 2.749171 1.096961 3.438239 6.587649 6.473301 5.782211 6.648377 2.175875 3.920069 7.227570 7.535993 3.441977 8.588001 8.856988 9.324864 11.609064 2.722149 3.808744 5.249197 4.293528 5.631312 4.070673 0.000000 6.344970 11.207839 5.039151 3.672172 2.755772 4.875064 3.364870 2.177957 6.122903 3.236173 4.046486 3.957511 3.437625 1.096347 7.349336 3.830884 4.536192 4.445134 3.918181 2.176461 7.619962 8.527641 3.440582 8.949148 9.742703 9.929612 12.323098 4.287852 2.373652 4.834522 5.302300 3.302308 4.628448 4.345879 0.000000 6.095804 9.510804 7.615491 4.744959 5.172599 5.172095 3.453214 5.559713 5.767300 2.177103 3.917114 6.503396 6.777032 5.067052 6.457189 1.096093 3.437745 2.180307 7.456885 5.944908 6.691608 7.310108 7.095760 7.691684 8.240217 8.411427 10.457320 5.584888 4.581473 4.574382 6.126015 2.491093 5.012337 7.381586 4.279248 0.000000 5.002866 10.461729 8.129260 4.732963 5.682919 5.717295 3.447693 5.422908 5.636201 3.912989 2.175623 7.016716 5.817927 5.294087 6.758708 3.437515 1.095805 2.179172 6.075070 5.574232 7.772766 7.118732 5.960733 8.916695 8.350654 9.177280 11.031738 4.683741 5.948294 5.956185 6.712810 5.011407 2.504802 6.278176 5.367792 4.346274 0.000000 6.236494 10.549633 8.811675 5.476554 6.197737 6.224239 3.945369 6.161065 6.413934 3.442713 3.444795 7.639937 7.023507 5.649651 7.280555 2.182206 2.182248 1.095830 7.390275 6.098101 7.942751 7.802942 6.968687 8.970974 8.847339 9.386823 11.243166 5.912529 5.998556 6.003559 7.284662 4.340722 4.349204 7.651326 5.228315 2.514625 2.514647 0.000000 6.943864 13.022058 5.532106 5.319416 4.740217 6.682671 5.775268 3.444721 7.391799 6.809632 5.597924 5.016788 2.174860 3.917499 8.848795 7.562928 6.489632 7.423099 1.095671 3.438722 9.593749 9.690131 2.180172 10.971951 11.062348 11.648181 13.888865 4.756319 5.574919 7.436224 6.724715 7.250109 5.071681 2.500938 5.013838 8.458924 6.687031 8.233604 0.000000 7.988234 13.467370 6.729760 5.569171 4.732539 6.999294 5.157747 3.444124 8.072640 5.287908 5.225513 5.767249 3.918764 2.175840 9.435128 5.483124 5.421168 5.548383 3.439382 1.095570 9.896791 10.486564 2.179693 11.260900 11.789838 12.142906 14.496835 5.802055 4.712905 7.153264 7.411985 5.639849 5.539696 5.015624 2.501488 5.955406 5.853834 6.060180 4.347005 0.000000 4.070724 4.530046 4.981870 4.171319 4.864143 2.653900 4.872504 6.370789 2.813152 4.894784 5.981420 4.752139 7.142987 7.214083 2.194117 6.005276 6.921686 6.938110 8.524057 8.584967 1.094726 3.444333 9.170086 2.152849 3.926978 3.426595 5.847481 4.768057 4.760030 2.223137 2.551127 4.354582 6.312920 6.827087 6.954377 6.354301 7.839006 7.863909 9.214760 9.312308 0.000000 2.465494 4.662559 7.240992 5.080728 6.561503 4.196314 5.344877 7.567808 2.667138 6.022077 5.449655 6.821509 7.824817 8.508139 2.160526 6.712137 6.202557 6.798793 8.949057 9.553028 3.427278 1.095209 9.755841 3.916124 2.179355 3.439655 4.976751 4.894712 7.000381 4.618278 4.638469 6.304750 5.279094 7.352830 8.584043 7.432586 6.597425 7.571339 9.347252 10.351389 4.339547 0.000000 8.240217 14.269348 6.930198 6.206521 5.471069 7.718326 6.140179 3.934994 8.595296 6.783055 5.902636 6.175048 3.442917 3.442812 10.066607 7.170061 6.340124 6.964922 2.181677 2.180825 10.730188 10.987636 1.095673 12.132159 12.366475 12.892815 15.196904 5.988845 5.919909 8.202664 7.977506 7.263570 5.734127 4.346528 4.346084 7.885654 6.498826 7.549623 2.513551 2.514017 10.256529 10.683660 0.000000 5.846357 2.554547 7.220758 6.600805 7.364476 5.067970 7.156410 8.870016 4.747432 7.053943 8.134005 7.168074 9.607718 9.690029 3.460989 7.942784 8.918228 8.837113 10.991065 11.064287 2.184807 3.914735 11.660767 1.093888 3.442642 2.166913 4.020442 7.106852 7.215604 4.629150 4.945275 6.515586 8.453906 9.221992 9.369212 8.128060 9.763306 9.630731 11.639855 11.759903 2.500566 5.009785 12.743824 0.000000 4.874699 2.786720 8.944076 7.220004 8.591914 6.031938 7.493679 9.775744 4.672316 7.885347 7.756977 8.692092 10.135257 10.698033 3.450590 8.494961 8.375978 8.731599 11.333498 11.840263 3.926305 2.167138 12.135919 3.460399 1.093954 2.196013 2.592419 7.202059 8.866186 6.160172 6.294668 7.960846 7.718253 9.628521 10.644494 9.001034 8.799854 9.395432 11.754543 12.607302 5.020911 2.507253 13.098752 4.351658 0.000000 7.025620 2.133927 10.675690 9.070315 10.353845 7.762346 9.231598 11.644748 6.603299 9.329078 9.614873 10.453839 12.168662 12.462635 5.209078 9.800505 10.073961 10.167352 13.411160 13.679202 5.132793 4.231605 14.124415 4.102456 2.885435 2.782669 1.106636 9.240103 10.435254 7.611110 8.009091 9.254181 9.749109 11.725451 12.250844 10.080810 10.549050 10.708140 13.916450 14.368615 6.127378 4.779425 15.116252 4.523235 2.390196 0.000000 6.990963 2.133645 10.238898 9.123007 10.334442 7.763930 9.562197 11.638828 6.591215 9.856290 9.986217 10.200285 12.009654 12.618253 5.201251 10.535969 10.658370 10.924792 13.279828 13.833689 5.125302 4.223378 14.143780 4.095286 2.879891 2.777617 1.106582 9.162784 10.542041 7.793326 7.786837 9.748719 9.967224 11.421998 12.525229 10.933805 11.142378 11.592838 13.684495 14.623857 6.116758 4.769799 15.142878 4.514830 2.388279 1.811116 0.000000 8.183172 2.049062 11.120916 10.034529 11.167407 8.602820 10.378658 12.552020 7.600701 10.441231 10.922798 11.067150 13.083097 13.429867 6.124274 11.036562 11.494741 11.553578 14.391774 14.708696 5.709585 5.362769 15.160742 4.426034 3.964927 3.325709 1.099357 10.245609 11.208416 8.410728 8.649010 10.211023 11.059532 12.576634 13.201779 11.265942 12.053152 12.153340 14.891827 15.428887 6.578762 6.071492 16.189020 4.475750 3.686664 1.804843 1.804817 0.000000 C24H21NO2 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 0 334.26229999999975 AuxInfo=1/0/N:27,18,23,16,17,19,20,10,11,13,14,21,22,24,25,6,12,7,8,15,26,4,5,9,3,1,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.3,19.3,20.3,21.3,24.3,25.1,26.1/rA:48O1ON1CCCC3C3C3C3C3C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s6;s7;s7;s3s5;s8;s8;s9;s10;s11;s16s17;s13;s14;s15;s15;s19s20;s21;s22;s2s24s25;s2;s4;s5;s6;s6;s10;s11;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3745588 0.0861135 0.0773027 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= 20910 NPrTT= 107583 LenC2= 16891 LenP2D= 52005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.43D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 295 295 295 295 295 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1130.43808144995 -1130.44036742297 -0.002285973025 -1130.65133751485 -0.210970091876 -1130.17179795009 0.479539564762 -1130.78721524864 -0.615417298558 -1130.81392968572 -0.026714437074 -1130.81775164034 -0.003821954622 -1130.81814596871 -0.000394328367 -1130.81816886829 -0.000022899585 -1130.81817425663 -0.000005388335 -1130.81832916756 -0.000154910932 -1130.81834033811 -0.000011170549 -1130.81833801185 0.000002326262 -1130.81834065092 -0.000002639072 -1130.81834075116 -0.000000100240 -1130.81834075335 -0.000000002192 -1130.81834075365 -0.000000000298 -1130.81834075372 -0.000000000076 -1130.81834075376 -0.000000000037 -1130.81834075 19 1.124956728581e+03 -7.027033974119e+03 2.573029856688e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314938 IEndB= 314938 NGot= 939524096 MDV= 939323455 LenX= 939323455 LenY= 939225670 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523300 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= 680000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 6.79D+02 1.82D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 2.53D+02 2.81D+00. 144 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 1.04D+00 7.67D-02. 144 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 9.12D-04 2.61D-03. 105 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 1.50D-07 5.00D-05. 13 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 2.01D-11 4.30D-07. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 4.76D-15 4.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.18D-14 Solved reduced A of dimension 697 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.728 19.598 230.830 23.456 1.260 219.100 566.285 64.261 432.728 83.626 6.243 503.806 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8544.100S Tue Dec 5 22:49:07 2017 -18.81026 -18.75075 -14.01381 -9.98838 -9.98380 -9.96350 -9.95676 -9.94791 -9.92760 -9.92657 -9.92473 -9.92115 -9.92007 -9.91978 -9.91741 -9.91599 -9.91268 -9.91048 -9.91031 -9.91016 -9.90982 -9.90954 -9.90833 -9.90775 -9.90637 -9.90503 -9.90158 -0.98625 -0.94582 -0.83878 -0.79382 -0.79100 -0.77869 -0.75126 -0.71384 -0.70236 -0.69435 -0.67914 -0.67462 -0.67148 -0.65641 -0.64592 -0.59405 -0.56459 -0.56040 -0.55527 -0.54621 -0.54122 -0.52223 -0.50194 -0.48786 -0.47510 -0.46818 -0.45691 -0.44657 -0.43353 -0.42686 -0.42384 -0.41942 -0.41308 -0.40451 -0.40070 -0.39671 -0.38994 -0.38591 -0.38266 -0.37961 -0.37510 -0.37233 -0.36248 -0.35789 -0.34966 -0.34392 -0.33009 -0.32464 -0.32331 -0.32160 -0.31821 -0.31126 -0.30726 -0.30430 -0.29756 -0.29369 -0.29214 -0.28720 -0.28343 -0.28257 -0.24313 -0.23041 -0.22674 -0.22532 -0.22095 -0.20946 -0.20244 -0.09132 -0.05129 -0.04681 -0.04393 -0.04268 -0.03487 -0.01111 -0.00691 -0.00079 0.03038 0.06451 0.07958 0.08069 0.08615 0.08881 0.09230 0.09539 0.10036 0.10162 0.10603 0.12473 0.12799 0.12895 0.13228 0.13683 0.13952 0.14110 0.14451 0.14922 0.15416 0.15745 0.15758 0.16613 0.16828 0.17073 0.17561 0.18209 0.18477 0.19298 0.20315 0.20429 0.21382 0.21648 0.21942 0.22248 0.22759 0.23220 0.23776 0.24436 0.25180 0.25222 0.26201 0.26698 0.27223 0.27651 0.27856 0.28268 0.28822 0.29019 0.29155 0.29802 0.30573 0.30961 0.31519 0.32071 0.32861 0.33320 0.33614 0.33964 0.34263 0.34646 0.34927 0.35320 0.35785 0.36383 0.36468 0.36720 0.37149 0.37395 0.37647 0.37981 0.38336 0.38827 0.39259 0.40082 0.40266 0.40461 0.41237 0.41549 0.41921 0.41995 0.42343 0.42617 0.43089 0.43528 0.44059 0.45155 0.45662 0.46164 0.47480 0.47702 0.48347 0.48822 0.49533 0.50022 0.51031 0.51673 0.52202 0.53435 0.53820 0.54856 0.55823 0.56435 0.59246 0.59516 0.60469 0.60679 0.61394 0.61659 0.62060 0.62243 0.62736 0.64090 0.65189 0.65325 0.66368 0.66838 0.67370 0.69608 0.70197 0.71086 0.72725 0.73610 0.75039 0.75951 0.76775 0.77205 0.79352 0.82004 0.82617 0.83625 0.85153 0.86368 0.87508 0.88809 0.90332 0.91371 0.91601 0.91752 0.92919 0.93923 0.94850 0.95356 0.96908 0.97523 0.99336 0.99918 1.01332 1.03468 1.03816 1.04022 1.04460 1.06315 1.06863 1.07306 1.10217 1.11002 1.11904 1.12463 1.13849 1.15532 1.16643 1.17971 1.19108 1.20282 1.22428 1.23562 1.26891 1.29142 1.32210 1.33772 1.35243 1.37705 1.38113 1.41362 1.46579 1.48683 1.50861 1.58405 1.70731 1.76465 22.27303 22.34980 22.35058 22.49665 22.50015 22.51235 22.54214 22.55808 22.55983 22.56119 22.57609 22.58761 22.62552 22.64531 22.65981 22.67778 22.68659 22.68874 22.69873 22.70865 22.72840 22.77269 22.77559 22.78599 31.49817 41.53940 41.55840 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.231937 -0.256820 -0.012204 -0.282806 -0.293838 -0.595650 0.547145 0.515590 0.142673 -0.419285 -0.408667 -0.234566 -0.388720 -0.419589 0.303514 -0.250170 -0.226690 -0.243427 -0.234370 -0.225238 -0.314301 -0.357638 -0.240612 -0.375842 -0.358777 0.331920 -0.536630 0.274246 0.257969 0.236301 0.272041 0.221113 0.241294 0.243736 0.233316 0.223320 0.225293 0.227455 0.227596 0.227110 0.245897 0.276047 0.229779 0.255013 0.245682 0.226616 0.227369 0.249743 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N C C C C C C C C C C C C C C C C C C C C C C C C -0.231937 -0.256820 -0.012204 -0.008560 -0.035870 -0.087308 0.547145 0.515590 0.142673 -0.198172 -0.167373 -0.234566 -0.144984 -0.186274 0.303514 -0.026851 -0.001397 -0.015972 -0.006774 0.001872 -0.068404 -0.081591 -0.010833 -0.120829 -0.113095 0.331920 0.167098 0.00000 -1.01291710e+00 1.55199682e+00 -2.32475545e-01 3.51727995e+02 1.95983599e+01 2.30830139e+02 2.34564586e+01 1.25987833e+00 2.19099600e+02 -8.6055 -5.8304 -1.8167 -0.0008 0.0003 0.0004 12.6869 18.3015 20.6254 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3965 18.1069 20.5285 31.8145 39.9524 42.4275 57.4183 75.1683 84.4041 86.6448 123.0484 131.3879 159.0288 170.6147 183.1571 211.1354 216.9243 233.5216 252.7168 292.4839 316.9757 321.1384 349.1512 371.4856 401.9240 402.6693 413.3172 428.8780 453.8808 487.2447 503.6539 515.5455 528.0410 555.2601 561.7228 594.5371 611.4349 615.9153 618.8662 627.4532 638.0969 702.1901 703.3425 731.1476 735.7592 763.2220 770.1016 782.0534 791.2463 823.4557 833.8547 840.1556 846.9910 851.3410 911.5513 917.8390 945.9666 953.2609 970.1703 971.5117 976.3932 981.0915 986.5083 986.9726 991.2974 992.1691 994.3969 996.3189 1004.8065 1017.6587 1028.1851 1029.0057 1071.2214 1082.3436 1088.7482 1111.0176 1114.9751 1156.2780 1170.3880 1172.1165 1172.7169 1174.2388 1188.4680 1191.0755 1193.8832 1201.7137 1206.7856 1240.3873 1242.7330 1259.9058 1290.6079 1301.1492 1304.5274 1332.1433 1337.7028 1354.7602 1373.9480 1384.5737 1387.3176 1428.9050 1436.2285 1440.6477 1442.9306 1443.9426 1468.2365 1470.7195 1483.1554 1483.8418 1500.5246 1558.0195 1585.0981 1593.6791 1596.6069 1612.9190 1613.5582 1621.8072 2183.1371 2968.6820 2969.3659 2991.8267 3028.5260 3044.1154 3060.5201 3099.9211 3122.0104 3125.4144 3126.3086 3132.3319 3136.4001 3137.8524 3145.8471 3147.8969 3148.3617 3149.1472 3163.8411 3165.6263 3167.0508 3173.1428 5.8674 4.9540 4.2362 4.0923 4.1440 4.5557 5.3028 6.2303 5.4063 6.3715 7.7681 4.5729 4.9577 4.8507 4.9754 2.5840 1.3703 4.1729 3.1971 3.9774 5.7268 5.1815 5.1850 6.2352 2.7854 2.8031 2.9468 6.8247 4.6134 3.0690 4.2459 3.6241 3.4702 3.6710 3.6157 3.9418 5.2401 6.2629 6.0676 7.0833 5.5912 1.6438 1.7427 4.1888 4.0724 1.9871 2.1808 3.1896 5.5793 1.2530 3.4187 1.8807 1.2622 1.2510 1.5107 1.4425 2.4783 3.0323 1.5073 1.4585 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