Gaussian 09 GINC-KIMIK2027 CBGUSER 000264548 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 306.2075999999998 0 1 AuxInfo=1/0/N:24,22,23,20,21,16,17,18,19,12,13,10,11,14,7,8,15,9,6,5,4,2,1,3/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:43OO1OO1NCC3C3C3CCC3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s5s7;s2s5s6;s6;s5;s7;s8;s11;s3s4s10;s12;s13s16;s14;s14;s18;s19;s3;s20s21;s22;s10;s10;s11;s11;s12;s13;s1;s16;s17;s18;s19;s20;s21;s22;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2851.inp" -scrdir="/scratch/" chk=000264548.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 000264548 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 10 10 10 11 11 11 12 12 13 13 14 14 16 16 17 18 18 19 19 20 20 21 21 22 22 22 23 24 24 24 6 31 9 15 22 15 8 9 11 7 9 10 8 12 13 15 25 26 14 27 28 16 29 17 30 18 19 17 32 33 20 34 21 35 23 36 23 37 24 38 39 40 41 42 43 1.4208 0.9886 1.2066 1.3718 1.4655 1.2081 1.429 1.4138 1.4786 1.5096 1.5809 1.5322 1.4297 1.382 1.3895 1.5026 1.1176 1.1149 1.5105 1.1158 1.1223 1.4081 1.0896 1.4057 1.0871 1.4031 1.4014 1.3952 1.0879 1.0911 1.3974 1.0879 1.3975 1.096 1.3986 1.0884 1.3985 1.0892 1.5135 1.1046 1.1055 1.0879 1.0966 1.0976 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 15 8 8 9 1 1 1 7 7 9 6 6 8 5 5 7 2 2 5 6 6 6 15 15 25 5 5 5 14 14 27 7 7 16 8 8 17 11 11 18 3 3 4 12 12 17 13 13 16 14 14 20 14 14 21 18 18 23 19 19 23 3 3 3 24 24 38 20 20 21 22 22 22 41 41 42 1 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 31 22 9 11 11 7 9 10 9 10 10 8 12 12 7 13 13 5 6 6 15 25 26 25 26 26 14 27 28 27 28 28 16 29 29 17 30 30 18 19 19 4 10 10 17 32 32 16 33 33 20 34 34 21 35 35 23 36 36 23 37 37 24 38 39 38 39 39 21 40 40 41 42 43 42 43 43 110.7406 118.1827 111.0822 124.6913 124.0097 108.0085 109.3808 109.3201 102.844 115.7241 111.2763 109.3972 130.3147 120.2843 109.5496 129.0049 121.4381 125.724 127.1149 107.0991 113.3875 108.4391 110.2836 110.4432 108.5742 105.4162 113.1469 108.3523 107.8928 111.2528 109.2782 106.6612 118.5292 120.7561 120.7145 117.3918 121.5236 121.0812 119.0927 121.0414 119.8475 122.6843 108.2035 129.104 120.7788 119.2983 119.9228 121.5641 118.7834 119.6525 119.9727 120.3995 119.6272 119.9059 120.3746 119.7162 120.1659 119.8459 119.9882 120.2759 119.5901 120.134 109.8784 108.3978 100.6417 112.7982 113.398 110.9511 119.8314 120.067 120.1016 111.4616 111.6693 111.2431 107.6929 107.371 107.1746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 22 22 15 15 15 9 9 11 11 8 8 11 11 8 8 8 9 9 9 1 1 9 9 10 10 1 1 7 7 10 10 1 1 1 7 7 7 9 9 9 6 6 12 12 6 6 8 8 5 5 7 7 6 6 25 25 26 26 5 5 27 27 28 28 7 7 29 29 8 8 30 30 11 11 19 19 11 11 18 18 12 12 32 32 14 14 34 34 14 14 35 35 18 18 36 36 19 19 37 37 3 3 3 38 38 38 39 39 39 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 6 6 6 15 15 22 22 22 8 8 8 8 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 7 9 10 4 10 24 38 39 7 13 7 13 2 6 2 6 14 27 28 14 27 28 8 12 8 12 8 12 2 5 2 5 2 5 15 25 26 15 25 26 15 25 26 5 13 5 13 16 29 16 29 17 30 17 30 3 4 3 4 3 4 18 19 18 19 18 19 17 32 17 32 16 33 16 33 20 34 20 34 21 35 21 35 13 33 13 33 23 36 23 36 23 37 23 37 21 40 21 40 20 40 20 40 41 42 43 41 42 43 41 42 43 163.567 52.3349 -69.7346 -0.8472 178.199 -77.0899 46.586 163.0685 -1.5882 179.4018 -176.4093 4.5807 178.0704 0.7712 -7.0665 175.6343 57.8693 -65.9903 178.8889 -116.2992 119.8412 4.7204 -116.8008 62.4867 -1.2053 178.0821 120.3263 -60.3862 -62.379 114.8714 -176.9831 0.2673 58.5087 -124.241 -167.3495 -44.3021 70.6567 -45.1713 77.8762 -167.1651 71.7272 -165.2253 -50.2666 1.7433 -179.1584 -177.6276 1.4708 179.7977 -0.3677 -0.9805 178.854 177.934 -2.7269 -0.9726 178.3665 127.3682 -53.6662 5.4316 -175.6029 -109.6903 69.2752 -137.1592 44.4079 -14.9045 166.6625 102.6082 -75.8247 0.0757 179.9763 -179.7589 0.1417 0.0526 -179.9156 -179.2896 0.7422 -178.234 1.4942 0.218 179.9462 178.4381 -2.2218 0.0168 179.3569 0.4025 -179.6295 -179.4975 0.4705 -0.2591 179.7596 -179.9894 0.0293 -0.2119 179.8247 -179.5564 0.4802 0.0646 -179.9453 -179.954 0.0361 0.1716 -179.8186 -179.8653 0.1446 -171.751 -51.2472 68.4462 67.1829 -172.3133 -52.6199 -60.01 60.4937 -179.8128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 258 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 43 43 43 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= 85639 LenC2= 14781 LenP2D= 46678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.18D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00332 0.00500 0.00545 0.00678 0.00805 0.01014 0.01093 0.01323 0.01468 0.01539 0.01733 0.01861 0.02046 0.02061 0.02074 0.02085 0.02088 0.02096 0.02109 0.02110 0.02112 0.02115 0.02117 0.02147 0.02189 0.02200 0.02375 0.03517 0.04038 0.04364 0.04854 0.04975 0.05337 0.05572 0.05673 0.05836 0.06003 0.06232 0.07394 0.09427 0.09789 0.10287 0.11714 0.13062 0.13548 0.13711 0.14027 0.15409 0.15815 0.15997 0.15998 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16039 0.16079 0.16282 0.20593 0.21188 0.21992 0.22002 0.22006 0.22615 0.22748 0.23458 0.23677 0.24129 0.24520 0.24807 0.24976 0.25036 0.25276 0.25926 0.27500 0.29138 0.30613 0.30984 0.31362 0.31506 0.31836 0.31919 0.32071 0.32285 0.33111 0.33196 0.33545 0.33659 0.34008 0.34057 0.34385 0.34685 0.34872 0.34904 0.35005 0.35053 0.35058 0.35094 0.35162 0.36001 0.37685 0.38593 0.39274 0.41625 0.41691 0.41744 0.42338 0.43676 0.45048 0.45521 0.45711 0.45838 0.46423 0.46654 0.48025 0.49640 0.51150 0.64241 0.86866 1.02245 RFO step: Lambda=-2.64609180D-08. 1 2 0.00061401 0.00000018 0.00000010 0.00000003 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 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 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 2.79236 1.88336 2.38513 2.62984 2.83391 2.36991 2.69657 2.63132 2.77482 2.86392 2.94727 2.92854 2.68431 2.64532 2.65512 2.86748 2.08227 2.09595 2.88720 2.09376 2.09281 2.68428 2.06924 2.68071 2.06666 2.67705 2.67834 2.67268 2.06918 2.07067 2.67086 2.07483 2.66978 2.07013 2.67170 2.07102 2.67331 2.07109 2.89250 2.08629 2.08138 2.07093 2.08973 2.08549 2.08417 1.86955 2.03584 1.93270 2.19978 2.14915 1.91833 1.87915 1.88624 1.79101 2.02256 1.96117 1.89830 2.28248 2.10240 1.91561 2.24262 2.12493 2.21874 2.17476 1.88710 1.99148 1.90257 1.87935 1.91776 1.88366 1.88591 1.99878 1.90848 1.83522 1.91826 1.92257 1.87529 2.07184 2.10565 2.10559 2.04928 2.12433 2.10942 2.08352 2.11488 2.08407 2.15468 1.93308 2.19540 2.09937 2.09325 2.09057 2.11854 2.07816 2.08647 2.10425 2.08976 2.08917 2.09294 2.09463 2.09554 2.09345 2.09291 2.09682 2.10461 2.08527 2.09330 1.93156 1.89125 1.80397 1.94755 1.95845 1.92497 2.08700 2.09720 2.09897 1.91320 1.93622 1.93666 1.88763 1.88723 1.90158 2.70799 0.76978 -1.35260 -0.03469 3.09986 -1.49469 0.64598 2.68848 -0.01003 3.14059 3.07279 -0.05977 3.07131 0.00451 -0.01353 -3.08033 1.11711 -1.04429 -3.05324 -2.09014 2.03165 0.02270 -2.00337 1.14125 -0.00807 3.13654 2.13559 -1.00298 -1.04327 2.02588 -3.06697 0.00218 1.03177 -2.18226 -3.04044 -0.88950 1.15238 -0.87942 1.27152 -2.96978 1.17186 -2.96038 -0.91850 0.01128 -3.13862 -3.13297 0.00032 -3.14081 -0.01461 0.00410 3.13029 3.12755 -0.03308 -0.00406 3.11851 2.44680 -0.70205 0.30412 -2.84473 -1.74845 1.38589 -2.54673 0.63576 -0.39056 2.79193 1.67246 -1.42824 -0.00470 3.13541 -3.13089 0.00921 0.00342 3.14019 -3.11931 0.01746 -3.09060 0.04693 0.01082 -3.13483 3.09407 -0.06018 -0.00661 3.12232 0.00092 -3.13583 -3.13919 0.00725 -0.00699 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0.00012 0.00005 0.00001 0.00002 -0.00003 0.00010 0.00005 -0.00011 0.00006 -0.00007 -0.00003 0.00046 0.00051 0.00052 0.00008 0.00001 0.00002 -0.00010 -0.00004 -0.00009 -0.00006 0.00012 0.00016 0.00016 0.00020 -0.00004 0.00000 -0.00043 -0.00043 -0.00039 -0.00019 -0.00019 -0.00015 0.00028 0.00021 0.00017 0.00010 0.00029 0.00022 -0.00033 -0.00037 -0.00018 -0.00022 -0.00035 -0.00039 -0.00004 0.00000 0.00004 -0.00011 -0.00008 -0.00004 0.00002 0.00006 0.00010 -0.00006 -0.00010 0.00000 -0.00003 0.00011 0.00008 0.00004 0.00000 -0.00001 -0.00003 0.00003 0.00001 0.00008 0.00000 0.00003 -0.00005 0.00006 -0.00002 0.00077 0.00073 0.00075 0.00071 0.00077 0.00072 -0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00007 0.00003 -0.00003 0.00002 -0.00008 -0.00002 -0.00012 0.00003 0.00003 0.00001 0.00001 -0.00003 -0.00002 0.00003 0.00004 0.00000 -0.00001 0.00010 0.00009 0.00001 0.00003 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00083 -0.00066 -0.00074 -0.00071 -0.00054 -0.00062 -0.00087 -0.00070 -0.00078 2.79247 1.88335 2.38507 2.62966 2.83402 2.36989 2.69659 2.63133 2.77488 2.86386 2.94733 2.92845 2.68434 2.64532 2.65509 2.86755 2.08228 2.09594 2.88716 2.09375 2.09282 2.68428 2.06925 2.68072 2.06666 2.67701 2.67839 2.67268 2.06919 2.07067 2.67090 2.07483 2.66974 2.07013 2.67167 2.07102 2.67335 2.07109 2.89245 2.08629 2.08136 2.07094 2.08971 2.08549 2.08421 1.86950 2.03587 1.93272 2.19974 2.14918 1.91821 1.87909 1.88624 1.79104 2.02267 1.96119 1.89830 2.28252 2.10236 1.91559 2.24259 2.12496 2.21873 2.17481 1.88706 1.99143 1.90262 1.87939 1.91779 1.88361 1.88590 1.99877 1.90846 1.83521 1.91828 1.92262 1.87527 2.07186 2.10566 2.10557 2.04927 2.12431 2.10944 2.08360 2.11480 2.08408 2.15480 1.93308 2.19528 2.09938 2.09323 2.09058 2.11852 2.07818 2.08647 2.10424 2.08980 2.08915 2.09296 2.09460 2.09556 2.09345 2.09289 2.09684 2.10459 2.08531 2.09328 1.93137 1.89126 1.80397 1.94755 1.95857 1.92502 2.08701 2.09722 2.09895 1.91330 1.93627 1.93654 1.88769 1.88716 1.90155 2.70845 0.77030 -1.35208 -0.03460 3.09986 -1.49467 0.64588 2.68844 -0.01012 3.14054 3.07292 -0.05961 3.07147 0.00471 -0.01357 -3.08033 1.11668 -1.04472 -3.05363 -2.09032 2.03146 0.02255 -2.00309 1.14145 -0.00790 3.13664 2.13588 -1.00277 -1.04360 2.02551 -3.06715 0.00196 1.03142 -2.18266 -3.04048 -0.88950 1.15242 -0.87953 1.27144 -2.96982 1.17189 -2.96032 -0.91840 0.01121 -3.13872 -3.13297 0.00028 -3.14069 -0.01454 0.00414 3.13029 3.12753 -0.03310 -0.00403 3.11852 2.44688 -0.70204 0.30415 -2.84477 -1.74839 1.38587 -2.54596 0.63648 -0.38982 2.79263 1.67322 -1.42751 -0.00473 3.13539 -3.13089 0.00924 0.00340 3.14017 -3.11932 0.01745 -3.09061 0.04686 0.01086 -3.13486 3.09410 -0.06026 -0.00663 3.12220 0.00094 -3.13580 -3.13919 0.00726 -0.00701 3.13883 3.13870 0.00135 -0.00139 3.13959 -3.13022 0.01077 -0.00108 -3.13881 3.13625 -0.00148 0.00528 -3.14018 -3.13570 0.00202 -3.05613 -0.97248 1.14389 1.11964 -3.07989 -0.96352 -1.05104 1.03261 -3.13421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000008 0.002826 0.000614 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.122523e-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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 10 10 10 11 11 11 12 12 13 13 14 14 16 16 17 18 18 19 19 20 20 21 21 22 22 22 23 24 24 24 6 31 9 15 22 15 8 9 11 7 9 10 8 12 13 15 25 26 14 27 28 16 29 17 30 18 19 17 32 33 20 34 21 35 23 36 23 37 24 38 39 40 41 42 43 1.4777 0.9966 1.2622 1.3917 1.4996 1.2541 1.427 1.3924 1.4684 1.5155 1.5596 1.5497 1.4205 1.3998 1.405 1.5174 1.1019 1.1091 1.5278 1.108 1.1075 1.4205 1.095 1.4186 1.0936 1.4166 1.4173 1.4143 1.095 1.0958 1.4134 1.098 1.4128 1.0955 1.4138 1.0959 1.4147 1.096 1.5306 1.104 1.1014 1.0959 1.1058 1.1036 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 15 8 8 9 1 1 1 7 7 9 6 6 8 5 5 7 2 2 5 6 6 6 15 15 25 5 5 5 14 14 27 7 7 16 8 8 17 11 11 18 3 3 4 12 12 17 13 13 16 14 14 20 14 14 21 18 18 23 19 19 23 3 3 3 24 24 38 20 20 21 22 22 22 41 41 42 1 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 31 22 9 11 11 7 9 10 9 10 10 8 12 12 7 13 13 5 6 6 15 25 26 25 26 26 14 27 28 27 28 28 16 29 29 17 30 30 18 19 19 4 10 10 17 32 32 16 33 33 20 34 34 21 35 35 23 36 36 23 37 37 24 38 39 38 39 39 21 40 40 41 42 43 42 43 43 107.117 116.6448 110.7353 126.038 123.1373 109.9119 107.6676 108.0734 102.6172 115.884 112.3665 108.7644 130.7765 120.4589 109.7562 128.4925 121.7493 127.1245 124.6048 108.1231 114.1035 109.0091 107.6791 109.8796 107.926 108.0546 114.5219 109.348 105.1506 109.9083 110.1553 107.4459 118.7077 120.6447 120.6417 117.4149 121.7151 120.8609 119.3768 121.1736 119.4086 123.4543 110.7573 125.787 120.2848 119.9346 119.7806 121.3836 119.07 119.5459 120.5645 119.7345 119.7006 119.9167 120.0135 120.0658 119.9457 119.915 120.1388 120.5853 119.4774 119.9373 110.6705 108.3605 103.3598 111.5865 112.2109 110.2926 119.5764 120.1609 120.2623 109.6181 110.937 110.9623 108.1533 108.1302 108.9528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 31 22 22 15 15 15 9 9 11 11 8 8 11 11 8 8 8 9 9 9 1 1 9 9 10 10 1 1 7 7 10 10 1 1 1 7 7 7 9 9 9 6 6 12 12 6 6 8 8 5 5 7 7 6 6 25 25 26 26 5 5 27 27 28 28 7 7 29 29 8 8 30 30 11 11 19 19 11 11 18 18 12 12 32 32 14 14 34 34 14 14 35 35 18 18 36 36 19 19 37 37 3 3 3 38 38 38 39 39 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 6 6 15 15 22 22 22 8 8 8 8 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 7 9 10 4 10 24 38 39 7 13 7 13 2 6 2 6 14 27 28 14 27 28 8 12 8 12 8 12 2 5 2 5 2 5 15 25 26 15 25 26 15 25 26 5 13 5 13 16 29 16 29 17 30 17 30 3 4 3 4 3 4 18 19 18 19 18 19 17 32 17 32 16 33 16 33 20 34 20 34 21 35 21 35 13 33 13 33 23 36 23 36 23 37 23 37 21 40 21 40 20 40 20 40 41 42 43 41 42 43 41 42 155.1565 44.1052 -77.4984 -1.9875 177.6087 -85.6394 37.0119 154.0383 -0.5745 179.9427 176.0581 -3.4247 175.9733 0.2584 -0.7749 -176.4899 64.0055 -59.8334 -174.9379 -119.756 116.4051 1.3006 -114.7844 65.3886 -0.4625 179.7105 122.3603 -57.4667 -59.7749 116.0744 -175.7243 0.125 59.1162 -125.0345 -174.2043 -50.9646 66.0268 -50.387 72.8528 -170.1559 67.1429 -169.6174 -52.626 0.6462 -179.8299 -179.5058 0.0182 -179.9549 -0.8374 0.2351 179.3527 179.1952 -1.8951 -0.2324 178.6773 140.1911 -40.2243 17.4245 -162.9908 -100.179 79.4057 -145.9169 36.4264 -22.3777 159.9656 95.8248 -81.832 -0.2694 179.6455 -179.387 0.5279 0.1962 179.9199 -178.7234 1.0003 -177.0786 2.6888 0.62 -179.6126 177.2774 -3.448 -0.3786 178.8959 0.0526 -179.6698 -179.8625 0.4151 -0.4003 179.8428 179.8322 0.0753 -0.0799 179.8856 -179.3541 0.6114 -0.0624 -179.8425 179.6939 -0.0862 0.302 -179.9182 -179.6633 0.1165 -175.0559 -55.6812 65.5823 64.1914 -176.4339 -55.1704 -60.1705 59.2042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.2075999999998 AuxInfo=1/0/N:24,22,23,20,21,16,17,18,19,12,13,10,11,14,7,8,15,9,6,5,4,2,1,3/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:43OO1OO1NCC3C3C3CCC3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s5s7;s2s5s6;s6;s5;s7;s8;s11;s3s4s10;s12;s13s16;s14;s14;s18;s19;s3;s20s21;s22;s10;s10;s11;s11;s12;s13;s1;s16;s17;s18;s19;s20;s21;s22;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.042569 0.000000 4.518690 5.109036 0.000000 4.453174 3.702078 2.265220 0.000000 3.352165 2.333850 4.967616 3.458370 0.000000 1.420783 2.501425 3.514044 3.089847 2.410865 0.000000 2.371402 3.593595 3.714349 3.375220 2.335253 1.509564 0.000000 3.340908 3.503878 4.588832 3.563224 1.428964 2.399282 1.429744 0.000000 2.451216 1.206622 4.457349 3.164479 1.413795 1.580869 2.416386 2.343961 0.000000 2.409711 3.120416 2.329659 2.450956 3.542767 1.532200 2.575701 3.552947 2.569952 0.000000 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1.403129 6.333625 6.234824 5.095976 0.000000 5.962916 4.186495 5.325355 3.199866 2.979663 4.664729 4.459389 3.486370 3.751487 5.003219 2.535456 5.462584 3.782306 1.401419 4.253932 5.648015 4.922215 2.426941 0.000000 8.139912 6.446358 7.873337 5.912329 4.833107 6.987519 6.426513 5.119628 6.005373 7.615429 3.800375 7.229136 4.699168 2.425039 6.916609 6.926286 5.757754 1.397449 2.798761 0.000000 7.251091 5.538721 5.947311 3.947472 4.329402 5.904762 5.574196 4.626191 5.116314 6.078998 3.814963 6.400000 4.636473 2.422755 5.085115 6.400269 5.600452 2.796496 1.397465 2.420270 0.000000 5.911516 6.189426 1.465465 2.730220 5.829722 4.796867 4.763755 5.397614 5.542936 3.716079 6.807327 4.788589 5.963158 6.530274 2.434795 5.412796 5.949997 7.646877 5.469628 7.844768 5.746893 0.000000 8.243995 6.535504 7.224442 5.286440 5.100133 6.958857 6.466046 5.334868 6.098887 7.311127 4.311256 7.225317 5.041824 2.801250 6.382760 7.002773 5.988780 2.423469 2.424708 1.398597 1.398469 6.988417 0.000000 6.744686 6.539837 2.438549 3.148996 6.575471 5.629024 5.885207 6.423765 6.143810 4.366849 7.400920 6.122888 7.100305 7.054132 3.102413 6.829727 7.271338 8.197547 5.845560 8.306698 6.003303 1.513480 7.310532 0.000000 2.537054 4.083167 2.338148 3.313903 4.444051 2.163312 2.970537 4.212727 3.516090 1.117603 5.834728 3.281650 5.342340 6.440365 2.163292 4.636341 5.489035 7.756671 6.014862 8.570977 7.036346 3.801754 8.256581 4.564729 0.000000 2.769224 2.830181 2.994989 2.856117 3.970465 2.185184 3.513037 4.323534 2.739708 1.114902 5.127218 4.378253 5.637001 5.785755 2.137277 5.677989 6.190882 7.178911 5.333312 8.028878 6.435936 4.298464 7.709990 4.599935 1.776090 0.000000 5.079366 3.675169 7.006749 5.291360 2.114340 4.434387 4.173109 2.911422 3.255564 5.641489 1.115830 5.282730 3.189780 2.179092 5.788062 5.426501 4.552747 2.620252 3.451100 4.012917 4.596270 7.720662 4.822427 8.414868 6.536199 5.962695 0.000000 4.914528 2.525441 6.483391 4.531378 2.113226 4.142910 4.429651 3.461647 2.617931 5.023089 1.122325 5.750384 4.224757 2.158815 5.141606 6.233149 5.598013 3.124561 2.952974 4.343103 4.222206 7.209627 4.787569 7.613762 6.059311 5.047223 1.795216 0.000000 3.122763 5.406760 3.704028 4.565690 4.487855 2.923783 2.153460 3.433608 4.348574 3.285401 5.902415 1.089643 3.941207 6.439380 3.732792 2.176602 3.425673 7.449311 6.335231 8.254401 7.264145 4.741322 8.173296 6.078971 2.884225 4.325796 6.244492 6.574413 0.000000 5.426754 5.195429 6.232439 5.002255 2.863602 4.563449 3.452013 2.166144 4.209974 5.631077 2.923496 3.938617 1.087104 2.830533 5.402679 3.430486 2.176116 3.017959 3.551683 3.847890 4.274375 6.673264 4.404660 7.712349 6.291910 6.392370 2.783335 4.045499 5.028239 0.000000 0.988641 2.755923 4.961290 4.773255 3.732050 1.997726 3.235558 4.043823 2.581293 2.684747 4.957149 4.084309 5.340343 6.140170 4.115628 5.364021 5.874461 7.377498 6.283943 8.533547 7.609547 6.377325 8.637378 7.026523 2.885896 2.629020 5.351044 4.928870 4.059273 6.114492 0.000000 5.170942 6.963860 5.287297 5.786551 5.274458 4.768631 3.382503 3.863460 5.769493 5.375441 6.366148 2.160047 3.424997 6.573487 5.349226 1.087924 2.155083 7.183758 6.622389 7.787226 7.269454 5.806407 7.828097 7.289699 5.224457 6.471620 6.466452 7.319719 2.497107 4.322743 6.157997 0.000000 6.034401 6.880017 6.346308 5.956234 4.679560 5.361899 3.873215 3.376819 5.714559 6.256863 5.246981 3.421868 2.154872 5.165123 6.005929 2.154843 1.091126 5.358041 5.498685 5.857923 5.981713 6.671914 6.153239 8.009658 6.531078 7.261745 5.136890 6.347672 4.321866 2.492425 6.941604 2.477704 0.000000 7.231332 5.645715 8.183804 6.277703 3.966585 6.355384 5.834240 4.415919 5.237200 7.348150 2.715171 6.745014 4.067018 2.167324 7.068713 6.507822 5.304911 1.087938 3.415807 2.153984 3.884411 8.524629 3.406321 9.144183 8.285540 7.733359 2.362917 3.301324 7.802313 3.129992 7.577755 7.444395 5.496986 0.000000 5.275498 3.527885 4.404969 2.192194 2.739198 3.929596 3.969696 3.304181 3.125284 4.048439 2.756953 5.029097 3.938313 2.172208 3.269622 5.460773 4.995679 3.423438 1.095996 3.894709 2.161613 4.660501 3.415273 4.972323 5.082577 4.315566 3.819428 3.013351 5.778879 4.001540 5.545383 6.440246 5.731226 4.327038 0.000000 9.079302 7.424650 8.905660 6.985944 5.763905 7.974154 7.339536 5.992945 6.989060 8.663149 4.667750 8.076301 5.417431 3.410837 7.977757 7.646893 6.392992 2.156728 3.887189 1.088429 3.407106 8.836497 2.159278 9.315994 9.602113 9.094091 4.686455 5.199092 9.125405 4.460832 9.487708 8.451264 6.336647 2.476954 4.983137 0.000000 7.618786 5.978891 5.647829 3.781882 4.999003 6.221662 5.969012 5.227849 5.588067 6.129236 4.688051 6.713449 5.318027 3.407673 4.949068 6.779036 6.136465 3.885708 2.154658 3.408844 1.089219 5.225150 2.161370 5.300548 7.037662 6.454570 5.558161 5.018352 7.474719 5.103517 7.964322 7.582791 6.536640 4.973627 2.478620 4.308925 0.000000 6.063807 6.144327 2.095136 2.540187 5.422543 4.822505 4.531271 4.914793 5.401388 4.029305 6.272160 4.577465 5.288744 5.817019 2.622958 4.968248 5.296091 6.824990 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5.423513 6.405513 2.183786 3.456143 6.735133 5.488515 1.094965 2.176604 7.511806 6.726086 8.215655 7.497968 6.329636 8.211974 7.813567 5.218059 6.503169 6.465202 7.308819 2.524965 4.358437 6.281913 0.000000 6.131454 6.948481 6.730221 5.954860 4.704459 5.394355 3.901818 3.407469 5.722334 6.316085 5.285967 3.447608 2.173363 5.289788 6.154411 2.174718 1.095751 5.681041 5.519460 6.259222 6.105387 7.140371 6.458929 8.491536 6.532366 7.304809 5.152067 6.357210 4.354776 2.512080 6.971654 2.498518 0.000000 7.263989 5.616585 8.574078 6.410448 4.052365 6.442306 6.021533 4.626784 5.248285 7.514045 2.737422 7.002598 4.366764 2.180654 7.330708 6.836177 5.647818 1.097952 3.442099 2.177341 3.915522 8.923500 3.440800 9.514913 8.429082 7.832150 2.396984 3.246324 8.050196 3.464952 7.397020 7.796873 5.882302 0.000000 5.396097 3.698582 4.579430 2.285133 2.690936 4.015180 3.975213 3.235141 3.195232 4.246404 2.780180 5.020381 3.800346 2.182221 3.457862 5.403587 4.880324 3.441498 1.095466 3.926778 2.178705 4.735392 3.446881 5.172961 5.227332 4.577851 3.804765 3.123445 5.805219 3.819332 5.580097 6.387342 5.592509 4.349637 0.000000 9.234927 7.444461 9.447089 7.264092 5.875479 8.166574 7.636151 6.267040 7.058605 8.960260 4.719360 8.469625 5.773140 3.448427 8.380233 8.114679 6.845495 2.177988 3.927301 1.095936 3.439769 9.400442 2.180789 9.868631 9.889810 9.325791 4.733135 5.197291 9.527082 4.792060 9.424158 8.964412 6.841515 2.503922 5.022694 0.000000 7.846005 6.121529 6.055171 4.104514 5.027031 6.422182 6.147709 5.317232 5.693494 6.465132 4.736446 6.917355 5.352258 3.440010 5.328918 6.947399 6.223459 3.913532 2.172780 3.438306 1.095972 5.579962 2.179420 5.795539 7.350323 6.820501 5.572587 5.113549 7.720688 5.048510 8.071777 7.766997 6.590618 5.011475 2.500944 4.347260 0.000000 6.253967 6.044596 2.123866 2.448795 5.467671 4.920633 4.790701 5.136185 5.367167 4.047020 6.369896 4.963614 5.622656 6.044832 2.583011 5.456625 5.758039 7.209753 4.895110 7.416708 5.192326 1.104018 6.518213 2.192063 4.351357 4.656839 7.284407 6.769797 5.139401 6.197924 6.697413 5.954705 6.432444 8.126239 4.023013 8.446315 4.632777 0.000000 6.671278 7.049857 2.055568 3.756920 6.724790 5.583260 5.548817 6.262401 6.397919 4.426734 7.819645 5.410450 6.808381 7.691133 3.278477 6.021779 6.680295 8.905371 6.626645 9.186830 6.998280 1.101419 8.319977 2.197858 4.300110 5.011721 8.690851 8.185558 5.215386 7.549104 7.149767 6.285581 7.363801 9.768937 5.697667 10.216761 6.433747 1.809813 0.000000 9.478687 7.648246 8.419473 6.379321 6.249070 8.166516 7.694489 6.543776 7.236934 8.547765 5.462093 8.442602 6.182675 3.935376 7.591458 8.169830 7.098935 3.441942 3.448349 2.180988 2.182843 8.009423 1.095891 8.301991 9.456275 8.925686 5.930163 5.908329 9.397583 5.458973 9.705613 8.959201 7.165010 4.346825 4.351117 2.514675 2.513887 7.005274 8.797391 0.000000 7.986122 7.430366 3.446313 4.162536 7.483431 6.778709 7.038704 7.441758 7.111195 5.550336 8.261259 7.307694 8.075047 7.885300 4.206058 7.950128 8.303026 9.038701 6.600813 9.099026 6.682920 2.168490 8.015167 1.105835 5.793107 5.738396 9.287643 8.406620 7.305817 8.589131 8.212830 8.407022 8.985434 10.022321 5.714043 10.115075 5.873609 2.556389 2.538217 8.325920 0.000000 7.053015 6.781319 2.724750 4.031364 7.256292 6.066996 6.617360 7.280377 6.580616 4.626745 8.210890 6.916826 8.151840 8.163205 3.624150 7.827303 8.387263 9.458623 7.046945 9.769136 7.458527 2.183583 8.860119 1.103592 4.712422 4.631186 9.221693 8.239612 6.722624 8.812794 7.190188 8.303340 9.215862 10.342998 6.018661 10.838942 6.833758 3.108508 2.551063 9.346642 1.789200 0.000000 6.706654 5.788508 2.803494 2.894304 6.149083 5.508039 6.026069 6.366327 5.634016 4.313871 6.883132 6.592522 7.209011 6.664166 3.053494 7.411198 7.682650 7.906721 5.475157 8.142164 5.809932 2.183375 7.204039 1.102894 4.800196 4.305564 7.946734 6.881393 6.682902 7.703673 6.794422 8.059561 8.493917 8.834476 4.496627 9.202323 5.178787 2.518375 3.111862 7.685849 1.788375 1.795806 0.000000 0.2878229 0.1890180 0.1576305 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= 270 271 271 271 272 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 85639 LenC2= 14654 LenP2D= 46003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.64D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 269 269 269 272 272 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1089.21721563699 -1089.14013325854 0.077082378448 -1089.52444428594 -0.384311027392 -1089.56670740771 -0.042263121778 -1089.68009123057 -0.113383822856 -1089.68569558340 -0.005604352831 -1089.68601230828 -0.000316724882 -1089.68608251739 -0.000070209106 -1089.68609320231 -0.000010684922 -1089.68610812985 -0.000014927535 -1089.68610797112 0.000000158720 -1089.68610877605 -0.000000804928 -1089.68610891292 -0.000000136862 -1089.68610898685 -0.000000073933 -1089.68610899078 -0.000000003933 -1089.68610899078 0.000000000000 -1089.68610899090 -0.000000000116 -1089.68610899081 0.000000000087 -1089.68610899 18 1.085450887185e+03 -6.734372235054e+03 2.463544681307e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.26183192e-02 -9.15781717e-01 -6.84658283e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023193784 0.020540023 0.004341060 -0.013858290 0.013847928 0.073962599 0.019284366 -0.000056180 -0.001532945 -0.068572938 0.003617395 0.000057750 0.000430021 -0.004696553 0.002182636 -0.020165715 -0.002509452 -0.001886468 -0.016845995 0.003539016 0.005479661 0.008223677 -0.001051569 0.018752224 0.009565968 -0.012723454 -0.079260443 0.013265877 -0.001427812 0.010350342 0.007913022 0.010791566 0.008116795 0.008069628 -0.004035372 0.000476412 -0.007781361 0.003549817 -0.001288295 0.002001784 0.008395155 -0.000490442 0.058300545 0.000545160 0.004412590 0.009802071 -0.003495811 -0.006435176 -0.006003350 0.001333791 -0.010101792 -0.000400634 0.003492204 -0.000687941 0.009514680 -0.004652698 0.008836543 -0.008539234 0.002996692 -0.005922706 0.001233030 -0.008526020 0.002682753 0.004961730 -0.003707005 -0.008934487 -0.007280551 -0.006550332 -0.003919310 -0.006989807 -0.004427009 0.007573344 -0.010141578 0.000455381 -0.002259388 -0.003361400 0.003089095 -0.003392137 -0.001480388 -0.004672561 0.001707487 0.007641097 -0.001970902 -0.007480129 0.003197965 -0.001135856 0.000749868 -0.003695987 0.001168454 -0.001555711 -0.001369821 0.000535201 0.004252968 0.002595632 -0.001199093 -0.004184479 -0.000696848 -0.000117266 -0.003191602 0.000400165 0.006374929 -0.001142061 -0.000484007 0.000654290 -0.001519759 -0.003957257 0.001486202 -0.003172771 0.000361181 -0.004304835 0.001036707 -0.000738052 -0.002843136 -0.000426811 -0.006117603 -0.004532121 -0.001087007 -0.003745468 -0.003505854 -0.002149056 -0.001181611 -0.004920168 -0.003143917 0.005184677 -0.000732630 0.000919187 -0.001733007 0.001381387 -0.000726092 0.079260443 0.014061707 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1089.70354314852 -1089.70358885202 -0.000045703504 -1089.70350369648 0.000085155544 -1089.70348810103 0.000015595449 -1089.70350538020 -0.000017279167 -1089.70350594856 -0.000000568362 -1089.70350604469 -0.000000096126 -1089.70350605437 -0.000000009682 -1089.70350605515 -0.000000000780 -1089.70350605523 -0.000000000083 -1089.70350605529 -0.000000000058 -1089.70350606 11 1.084432110518e+03 -6.663046695013e+03 2.428473693108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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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 -0.431639 -0.234979 -0.263817 -0.252313 -0.219278 -0.026392 0.329907 0.281343 0.092737 -0.558385 -0.555481 -0.400784 -0.325796 0.490707 0.289852 -0.253895 -0.220614 -0.446115 -0.390157 -0.221770 -0.238779 -0.265244 -0.246321 -0.664043 0.270165 0.257482 0.233624 0.265423 0.251044 0.259942 0.358424 0.228178 0.226907 0.230481 0.308134 0.225544 0.227271 0.236194 0.226651 0.227235 0.219366 0.229575 0.249614 0.00000 -3.86447237e-02 -9.53270918e-01 -8.69359976e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0982 -2.4230 -2.2097 3.2807 -134.1888 -124.3550 -138.1451 -9.8384 6.1519 -3.8132 -1.9592 7.8747 -5.9155 -9.8384 6.1519 -3.8132 -42.7648 -58.9251 30.2283 -21.6224 -6.7543 -6.6283 24.4221 2.4821 29.1352 9.9715 -4925.6052 -2865.0435 -2015.1325 315.6909 -208.4395 205.5676 348.9446 -364.2270 308.7947 -1352.6461 -1106.4281 -903.2483 140.7698 -62.3039 123.3884 0 -1089.7035061 6.29E-9 1.553E-5 -1.4565854,5.8546161,-4.3980307,-7.3145769,4.5738074,-2.8350564 C01[X(C19H19N1O4)] -0.0386447 -0.9532709 -0.86936 @ 0.000012246 0.000018554 0.000011949 0.000004642 -0.000006944 -0.000049059 -0.000016702 0.000062204 0.000026253 0.000016309 0.000010365 0.000012311 0.000011279 0.000013403 0.000002572 -0.000006000 -0.000049577 -0.000021043 0.000007874 0.000003424 0.000020900 -0.000006332 -0.000007594 -0.000014252 -0.000017583 0.000005127 0.000068476 -0.000005388 0.000041321 -0.000003751 -0.000016304 -0.000013891 -0.000007631 -0.000003562 0.000001096 0.000007334 -0.000000415 0.000006531 0.000012963 -0.000005582 0.000022689 -0.000006504 0.000014461 -0.000069560 -0.000022410 -0.000003103 0.000006106 -0.000001711 0.000007393 0.000000227 -0.000004604 0.000018497 0.000002544 0.000000290 -0.000012372 -0.000012253 0.000001066 -0.000006392 -0.000014131 -0.000005047 0.000019566 -0.000003056 0.000006546 -0.000015526 -0.000032841 -0.000015811 -0.000009007 0.000013372 -0.000008843 0.000021615 -0.000004378 -0.000016674 0.000002785 -0.000000697 0.000007107 -0.000000771 -0.000008286 0.000001734 -0.000001727 -0.000001251 0.000005048 -0.000000419 -0.000000260 0.000002084 0.000004023 0.000000002 0.000000932 -0.000000542 0.000001325 0.000001047 -0.000002005 -0.000004329 -0.000001116 0.000005703 0.000002356 0.000003925 0.000001677 0.000002479 0.000001656 -0.000003588 0.000001357 -0.000001605 -0.000003392 0.000001816 -0.000005025 0.000000499 0.000002755 -0.000003156 -0.000000966 -0.000001517 -0.000004116 0.000001286 -0.000003540 -0.000002548 0.000002594 0.000007311 0.000001249 0.000001459 -0.000002766 -0.000005256 -0.000008853 0.000006474 0.000001010 -0.000001167 -0.000001530 0.000000463 -0.000006211 0.000005563 0.000003247 306.2075999999998 AuxInfo=1/0/N:24,22,23,20,21,16,17,18,19,12,13,10,11,14,7,8,15,9,6,5,4,2,1,3/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:43OO1OO1NCC3C3C3CCC3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s5s7;s2s5s6;s6;s5;s7;s8;s11;s3s4s10;s12;s13s16;s14;s14;s18;s19;s3;s20s21;s22;s10;s10;s11;s11;s12;s13;s1;s16;s17;s18;s19;s20;s21;s22;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000264548 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H19NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2075999999998 0 1 AuxInfo=1/0/N:24,22,23,20,21,16,17,18,19,12,13,10,11,14,7,8,15,9,6,5,4,2,1,3/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:43OO1OO1NCC3C3C3CCC3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s5s7;s2s5s6;s6;s5;s7;s8;s11;s3s4s10;s12;s13s16;s14;s14;s18;s19;s3;s20s21;s22;s10;s10;s11;s11;s12;s13;s1;s16;s17;s18;s19;s20;s21;s22;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3779.inp" -scrdir="/scratch/" chk=000264548-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 000264548 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000222 0.000048 0.083836 0.026282 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.617835e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2060.4373811286 278 652 278 86 86 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 43 43 43 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 0 306.2075999999998 AuxInfo=1/0/N:24,22,23,20,21,16,17,18,19,12,13,10,11,14,7,8,15,9,6,5,4,2,1,3/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:43OO1OO1NCC3C3C3CCC3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s5s7;s2s5s6;s6;s5;s7;s8;s11;s3s4s10;s12;s13s16;s14;s14;s18;s19;s3;s20s21;s22;s10;s10;s11;s11;s12;s13;s1;s16;s17;s18;s19;s20;s21;s22;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.002324 0.000000 4.738889 5.111680 0.000000 4.445968 3.622609 2.331031 0.000000 3.366168 2.377677 5.092941 3.330284 0.000000 1.477656 2.502267 3.675709 3.025545 2.392145 0.000000 2.450644 3.623479 3.990066 3.322012 2.329007 1.515522 0.000000 3.381561 3.541982 4.826466 3.481674 1.426962 2.387372 1.420475 0.000000 2.452501 1.262155 4.522836 3.044921 1.392435 1.559627 2.400388 2.319927 0.000000 2.450701 3.133594 2.395001 2.470005 3.556936 1.549717 2.597888 3.574553 2.583318 0.000000 4.657356 2.965338 6.294456 4.242434 1.468370 3.811935 3.747342 2.580265 2.516018 4.892258 0.000000 3.229532 4.984688 4.194601 4.150254 3.650374 2.650945 1.399844 2.448117 3.787106 3.335728 4.993415 0.000000 4.627520 4.862205 5.702756 4.408679 2.550705 3.731466 2.468250 1.405027 3.684879 4.828771 3.167292 2.869440 0.000000 5.874264 4.085992 6.477710 4.256361 2.520447 4.782537 4.509600 3.242384 3.619531 5.603069 1.527842 5.605395 3.406033 0.000000 3.829992 3.781182 1.391650 1.254103 3.774603 2.573874 3.063315 3.723800 3.174952 1.517407 4.953657 3.692666 4.765639 5.243551 0.000000 4.506377 5.999194 5.169001 4.950713 4.214059 3.894324 2.426418 2.802302 4.745822 4.646774 5.321909 1.420458 2.470280 5.703885 4.734447 0.000000 5.064190 5.940713 5.831493 5.051957 3.785052 4.300306 2.806115 2.412849 4.696995 5.246045 4.571736 2.458509 1.418570 4.763828 5.178087 1.414323 0.000000 7.098698 5.341320 7.819590 5.610827 3.749906 6.094897 5.683948 4.315442 4.930158 6.996187 2.542568 6.670665 4.109462 1.416636 6.624800 6.542145 5.396765 0.000000 6.088562 4.294216 5.621020 3.361701 2.981687 4.781237 4.561926 3.532774 3.812400 5.226595 2.566105 5.578510 3.783534 1.417317 4.514684 5.743014 4.962511 2.446929 0.000000 8.292510 6.482159 8.370196 6.172075 4.928424 7.168406 6.691321 5.359392 6.074251 7.900689 3.848656 7.571827 4.994930 2.457788 7.295405 7.321888 6.130807 1.413358 2.831377 0.000000 7.443141 5.648636 6.362648 4.229522 4.367338 6.087460 5.763792 4.745835 5.204827 6.384459 3.858830 6.624689 4.722963 2.449914 5.448862 6.611463 5.745088 2.817575 1.412788 2.444268 0.000000 6.141947 6.143115 1.499640 2.771477 5.920394 4.947597 5.050438 5.638431 5.568480 3.792176 6.941636 5.183496 6.293059 6.798574 2.461188 5.880730 6.387000 8.044353 5.705207 8.347508 6.123349 0.000000 8.445737 6.614453 7.728971 5.595369 5.180355 7.168357 6.728611 5.542030 6.191216 7.639435 4.366310 7.554546 5.262902 2.839486 6.792647 7.355858 6.290281 2.447722 2.455825 1.413801 1.414653 7.487594 0.000000 6.946323 6.475053 2.492453 3.352608 6.673757 5.789588 6.176188 6.674151 6.177654 4.499122 7.544596 6.514350 7.441163 7.343998 3.228679 7.296415 7.715380 8.588072 6.154881 8.812647 6.464093 1.530644 7.852319 0.000000 2.611164 4.099927 2.425645 3.319325 4.429251 2.174441 2.951763 4.189496 3.518817 1.101891 5.834354 3.251425 5.333878 6.569463 2.157269 4.620496 5.485295 7.938643 6.198344 8.840575 7.315619 3.921111 8.569704 4.750512 0.000000 2.717091 2.808268 2.970578 2.910852 3.966944 2.162351 3.508296 4.324158 2.738088 1.109129 5.144429 4.377620 5.661995 5.928566 2.137453 5.700957 6.225741 7.333815 5.571233 8.262930 6.746166 4.292784 8.010779 4.648016 1.789377 0.000000 4.968301 3.675318 7.165876 5.230582 2.112277 4.363415 4.123307 2.892641 3.206071 5.637393 1.107970 5.251776 3.188201 2.171348 5.846953 5.419709 4.551837 2.644072 3.448569 4.049084 4.609278 7.870583 4.855072 8.565511 6.489918 5.935029 0.000000 4.750388 2.455959 6.542009 4.467989 2.057333 4.035152 4.357605 3.417246 2.520980 4.994071 1.107467 5.701673 4.210607 2.174125 5.158030 6.215213 5.590213 3.106128 3.029700 4.353270 4.295468 7.237634 4.836659 7.649836 5.999417 5.002768 1.786008 0.000000 3.247677 5.444034 4.038114 4.558228 4.501461 2.954979 2.172827 3.444642 4.355209 3.291730 5.912195 1.094996 3.964399 6.583492 3.816021 2.191389 3.453392 7.706411 6.474485 8.606306 7.518740 5.142690 8.525609 6.477308 2.847323 4.312813 6.208168 6.517548 0.000000 5.478145 5.249398 6.512796 4.950812 2.874360 4.572328 3.465571 2.187619 4.201026 5.680620 2.951997 3.962915 1.093630 2.890638 5.515041 3.461604 2.190881 3.268012 3.487463 4.107731 4.276067 6.971319 4.551184 8.025921 6.290705 6.425664 2.815343 4.058395 5.057903 0.000000 0.996632 2.571549 5.133522 4.706421 3.618197 2.010878 3.260654 3.987089 2.473832 2.746022 4.738433 4.184791 5.304847 6.029837 4.156727 5.450162 5.903634 7.259094 6.276770 8.482890 7.656864 6.533784 8.659574 7.145246 3.054937 2.599298 5.087197 4.597272 4.214324 6.051148 0.000000 5.303339 7.034378 5.696602 5.804441 5.308059 4.816916 3.421043 3.897187 5.790993 5.423513 6.405513 2.183786 3.456143 6.735133 5.488515 1.094964 2.176604 7.511806 6.726086 8.215654 7.497968 6.329636 8.211973 7.813567 5.218059 6.503168 6.465201 7.308818 2.524965 4.358437 6.281913 0.000000 6.131454 6.948481 6.730221 5.954860 4.704458 5.394354 3.901818 3.407468 5.722334 6.316085 5.285966 3.447608 2.173363 5.289787 6.154411 2.174718 1.095750 5.681040 5.519460 6.259222 6.105387 7.140371 6.458929 8.491536 6.532365 7.304809 5.152066 6.357209 4.354775 2.512080 6.971654 2.498518 0.000000 7.263989 5.616585 8.574078 6.410448 4.052365 6.442306 6.021533 4.626785 5.248285 7.514045 2.737422 7.002598 4.366765 2.180654 7.330709 6.836177 5.647819 1.097952 3.442099 2.177341 3.915522 8.923500 3.440801 9.514913 8.429081 7.832150 2.396984 3.246323 8.050196 3.464952 7.397020 7.796872 5.882302 0.000000 5.396098 3.698582 4.579430 2.285133 2.690936 4.015180 3.975213 3.235141 3.195233 4.246404 2.780180 5.020380 3.800346 2.182221 3.457862 5.403587 4.880324 3.441497 1.095465 3.926778 2.178704 4.735392 3.446881 5.172960 5.227332 4.577851 3.804765 3.123445 5.805219 3.819332 5.580098 6.387342 5.592509 4.349637 0.000000 9.234927 7.444461 9.447088 7.264092 5.875478 8.166573 7.636151 6.267040 7.058604 8.960259 4.719360 8.469624 5.773139 3.448426 8.380233 8.114679 6.845495 2.177987 3.927300 1.095935 3.439769 9.400442 2.180789 9.868630 9.889809 9.325790 4.733135 5.197290 9.527081 4.792059 9.424158 8.964411 6.841514 2.503922 5.022693 0.000000 7.846006 6.121530 6.055171 4.104514 5.027031 6.422182 6.147709 5.317232 5.693495 6.465132 4.736446 6.917354 5.352258 3.440009 5.328919 6.947399 6.223459 3.913531 2.172780 3.438306 1.095971 5.579963 2.179420 5.795539 7.350323 6.820502 5.572587 5.113549 7.720688 5.048510 8.071777 7.766996 6.590618 5.011475 2.500944 4.347259 0.000000 6.253967 6.044596 2.123866 2.448796 5.467671 4.920633 4.790701 5.136185 5.367168 4.047020 6.369896 4.963614 5.622657 6.044832 2.583011 5.456625 5.758039 7.209753 4.895110 7.416708 5.192326 1.104018 6.518213 2.192063 4.351357 4.656840 7.284407 6.769797 5.139401 6.197925 6.697413 5.954705 6.432444 8.126240 4.023013 8.446314 4.632778 0.000000 6.671279 7.049857 2.055568 3.756920 6.724790 5.583260 5.548817 6.262400 6.397919 4.426734 7.819645 5.410450 6.808381 7.691134 3.278477 6.021779 6.680296 8.905371 6.626646 9.186830 6.998281 1.101420 8.319977 2.197858 4.300110 5.011722 8.690851 8.185558 5.215386 7.549104 7.149767 6.285581 7.363801 9.768937 5.697668 10.216760 6.433747 1.809813 0.000000 9.478688 7.648246 8.419473 6.379322 6.249070 8.166516 7.694489 6.543777 7.236935 8.547765 5.462093 8.442602 6.182675 3.935376 7.591459 8.169831 7.098935 3.441942 3.448349 2.180989 2.182843 8.009423 1.095891 8.301991 9.456275 8.925686 5.930164 5.908330 9.397583 5.458974 9.705613 8.959201 7.165010 4.346825 4.351117 2.514676 2.513887 7.005275 8.797392 0.000000 7.986122 7.430366 3.446313 4.162536 7.483431 6.778709 7.038703 7.441758 7.111195 5.550336 8.261258 7.307694 8.075046 7.885300 4.206058 7.950128 8.303025 9.038701 6.600813 9.099026 6.682920 2.168490 8.015167 1.105835 5.793107 5.738396 9.287643 8.406620 7.305817 8.589131 8.212830 8.407022 8.985434 10.022321 5.714043 10.115075 5.873609 2.556388 2.538217 8.325920 0.000000 7.053015 6.781318 2.724750 4.031364 7.256292 6.066996 6.617360 7.280377 6.580616 4.626744 8.210889 6.916826 8.151839 8.163205 3.624149 7.827303 8.387263 9.458623 7.046945 9.769136 7.458528 2.183583 8.860119 1.103593 4.712422 4.631186 9.221693 8.239612 6.722623 8.812795 7.190189 8.303340 9.215862 10.342998 6.018661 10.838941 6.833758 3.108508 2.551063 9.346642 1.789201 0.000000 6.706655 5.788508 2.803494 2.894304 6.149083 5.508039 6.026069 6.366327 5.634017 4.313871 6.883132 6.592521 7.209011 6.664166 3.053493 7.411198 7.682650 7.906720 5.475157 8.142164 5.809932 2.183374 7.204039 1.102894 4.800196 4.305564 7.946734 6.881393 6.682902 7.703673 6.794423 8.059560 8.493916 8.834476 4.496627 9.202323 5.178787 2.518375 3.111862 7.685849 1.788375 1.795807 0.000000 C19H19NO4 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 0 306.2075999999998 AuxInfo=1/0/N:24,22,23,20,21,16,17,18,19,12,13,10,11,14,7,8,15,9,6,5,4,2,1,3/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:43OO1OO1NCC3C3C3CCC3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s5s7;s2s5s6;s6;s5;s7;s8;s11;s3s4s10;s12;s13s16;s14;s14;s18;s19;s3;s20s21;s22;s10;s10;s11;s11;s12;s13;s1;s16;s17;s18;s19;s20;s21;s22;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2878229 0.1890180 0.1576305 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= 85639 LenC2= 14654 LenP2D= 46003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.64D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 269 269 269 269 272 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1089.24440581952 -1089.08129070754 0.163115111973 -1089.51498814415 -0.433697436607 -1089.52296636001 -0.007978215865 -1089.64886506903 -0.125898709013 -1089.70284117832 -0.053976109292 -1089.70332168156 -0.000480503236 -1089.70357957785 -0.000257896291 -1089.70363545456 -0.000055876715 -1089.70349333255 0.000142122016 -1089.70349008774 0.000003244803 -1089.70349427385 -0.000004186104 -1089.70349422471 0.000000049140 -1089.70349433328 -0.000000108579 -1089.70349434101 -0.000000007726 -1089.70349434114 -0.000000000126 -1089.70349434122 -0.000000000084 -1089.70349434125 -0.000000000030 -1089.70349434 18 1.084432145040e+03 -6.663046682699e+03 2.428473662189e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115335. IVT= 254284 IEndB= 254284 NGot= 939524096 MDV= 187267442 LenX= 187267442 LenY= 187189717 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762873772. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 4.30D+02 9.81D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 1.55D+02 2.71D+00. 129 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 5.00D-01 4.91D-02. 129 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 1.69D-04 9.80D-04. 95 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 5.09D-08 2.38D-05. 6 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 6.59D-12 1.56D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 1.73D-15 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 620 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.631 -7.557 192.483 -10.024 2.764 203.295 468.032 -14.910 320.241 -26.782 4.711 411.252 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5369.200S 2018-02-26T19:08:47.000+01:00 -18.81322 -18.77401 -18.76865 -18.75561 -14.05459 -10.03852 -10.00847 -9.98625 -9.96201 -9.95524 -9.94659 -9.92494 -9.91781 -9.91710 -9.91513 -9.91459 -9.91336 -9.90880 -9.90672 -9.90636 -9.90472 -9.90317 -9.89935 -9.89642 -1.01488 -0.97292 -0.93787 -0.93711 -0.89481 -0.78688 -0.77381 -0.74373 -0.71838 -0.70052 -0.68330 -0.67599 -0.67163 -0.64516 -0.61828 -0.58910 -0.56341 -0.54656 -0.54166 -0.53680 -0.51577 -0.50384 -0.48600 -0.46558 -0.46212 -0.45449 -0.44779 -0.43322 -0.42246 -0.41872 -0.41023 -0.40479 -0.40136 -0.39807 -0.39287 -0.38668 -0.38156 -0.37409 -0.36959 -0.36476 -0.35843 -0.35512 -0.34621 -0.34016 -0.33290 -0.33187 -0.32500 -0.31741 -0.31045 -0.30361 -0.30115 -0.29827 -0.29328 -0.27095 -0.26382 -0.24686 -0.23539 -0.23369 -0.22461 -0.22230 -0.21535 -0.19689 -0.06731 -0.05604 -0.04381 -0.03721 -0.03661 -0.01477 0.04066 0.05494 0.08362 0.08593 0.09034 0.09346 0.09726 0.10091 0.10330 0.10847 0.11202 0.12335 0.12953 0.13183 0.13651 0.13738 0.13990 0.14199 0.15134 0.15798 0.15993 0.16080 0.16704 0.17136 0.17543 0.17816 0.18156 0.18857 0.19177 0.19781 0.20855 0.20935 0.22087 0.22389 0.23269 0.23940 0.24323 0.24897 0.25470 0.26404 0.26478 0.26688 0.27376 0.28078 0.28610 0.29039 0.29140 0.29870 0.30978 0.31126 0.31833 0.32250 0.32888 0.33971 0.34671 0.34878 0.35042 0.35305 0.35709 0.36131 0.36480 0.36821 0.37675 0.37897 0.38751 0.39493 0.39854 0.40678 0.41010 0.41544 0.41762 0.43054 0.43397 0.43626 0.44045 0.44326 0.45444 0.46058 0.46578 0.47430 0.48684 0.49688 0.50021 0.50725 0.51022 0.52156 0.52812 0.53325 0.53771 0.55268 0.56099 0.58876 0.60462 0.61008 0.61318 0.62561 0.63185 0.64036 0.65185 0.67241 0.67958 0.69001 0.70546 0.71401 0.72053 0.72569 0.73720 0.76988 0.77391 0.78850 0.79702 0.82053 0.82741 0.83405 0.85563 0.86131 0.87818 0.88612 0.90354 0.91343 0.92030 0.92110 0.93282 0.93438 0.94916 0.96362 0.97506 0.98088 0.98956 1.01178 1.01458 1.02333 1.02964 1.03495 1.05650 1.07420 1.08203 1.09890 1.11117 1.11993 1.12694 1.15044 1.16419 1.17654 1.18533 1.20383 1.21568 1.24452 1.25230 1.28080 1.32110 1.34453 1.35771 1.39801 1.44459 1.48083 1.54364 1.57172 1.69070 1.71097 1.75712 1.79194 22.28531 22.32769 22.42128 22.47085 22.48633 22.53106 22.53423 22.56429 22.58993 22.60762 22.61636 22.63357 22.65939 22.66618 22.67971 22.69933 22.71750 22.78766 22.79362 31.54567 41.49982 41.53275 41.55015 41.58154 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 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.431664 -0.235002 -0.263841 -0.252366 -0.219419 -0.026352 0.330080 0.281083 0.092862 -0.558420 -0.555182 -0.400972 -0.325528 0.490454 0.289900 -0.253871 -0.220652 -0.446004 -0.390166 -0.221768 -0.238790 -0.265086 -0.246283 -0.664093 0.270146 0.257482 0.233579 0.265344 0.251100 0.259882 0.358415 0.228175 0.226914 0.230488 0.308197 0.225555 0.227271 0.236150 0.226630 0.227210 0.219357 0.229572 0.249613 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 O O O O N C C C C C C C C C C C C C C C C C C C -0.073249 -0.235002 -0.263841 -0.252366 -0.219419 -0.026352 0.330080 0.281083 0.092862 -0.030792 -0.056260 -0.149872 -0.065646 0.490454 0.289900 -0.025696 0.006262 -0.215516 -0.081969 0.003787 -0.011518 0.197694 -0.019073 0.034449 0.00000 9.26470049e-02 6.23244261e-01 1.12635472e+00 2.50631385e+02 -7.55675501e+00 1.92482891e+02 -1.00235379e+01 2.76357916e+00 2.03294669e+02 -20.4756 -3.5794 -1.7828 -0.0010 -0.0008 -0.0007 5.3396 29.4143 33.9469 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.5675 29.2223 33.9434 39.7256 53.1017 63.5496 84.3156 92.7145 98.8682 132.8597 165.0940 170.0903 177.3014 215.3998 220.2114 236.0996 267.1557 284.0884 286.0306 329.4908 332.2182 360.7718 380.7324 383.6065 406.3841 442.2113 460.3866 474.7870 484.4772 530.3917 550.2925 570.5955 606.6563 612.1379 621.4014 662.2587 675.9645 699.1117 709.4879 729.1758 745.2197 754.0794 761.8939 791.6727 797.3130 807.8768 815.5799 862.9194 867.7916 869.4567 906.4207 925.4807 941.7788 979.3987 982.0295 984.5621 986.4355 989.8300 1005.9767 1012.4674 1015.7953 1024.6330 1029.2593 1042.4473 1085.3032 1092.4178 1095.4007 1111.9541 1145.7757 1156.8749 1169.7940 1172.5974 1173.8524 1194.9226 1206.9706 1210.5830 1234.1009 1271.1794 1276.2465 1301.8614 1306.6524 1335.2749 1341.7104 1356.2079 1358.9688 1362.2919 1388.2795 1389.5124 1409.8121 1432.5445 1444.3573 1454.9971 1457.3842 1463.3974 1466.1907 1484.3524 1484.7469 1487.7441 1595.3375 1605.7056 1615.4793 1626.6463 1631.0623 1653.2739 2977.9650 2991.7352 2993.2151 3031.5571 3031.9478 3088.7090 3093.7603 3093.8695 3109.8334 3120.3032 3125.8729 3132.9631 3138.9330 3144.9637 3151.8363 3160.9018 3163.1269 3171.9646 3485.6266 3.7172 3.6726 5.0042 4.3059 3.9040 5.1297 7.4410 4.8678 5.5992 4.2464 4.6068 4.2730 4.2153 1.3920 4.3094 4.0875 4.4081 2.3826 3.8689 3.2691 6.0605 4.0245 2.3281 1.4074 2.8581 3.5035 3.2634 5.1265 4.8918 4.6072 4.9520 4.0045 4.1713 5.7943 5.6910 5.3258 4.7018 5.5031 2.1961 3.4200 1.7468 4.2000 1.3873 2.2089 3.5978 2.8310 2.0175 1.2683 2.8031 1.3972 3.6892 1.4392 1.4357 3.0043 1.5377 1.8190 1.8190 4.5888 1.6930 2.8722 2.1302 2.8189 2.3454 2.7266 2.2526 1.9869 2.1939 2.1571 2.5928 1.7030 1.6450 1.0906 1.1342 1.1548 1.3183 2.4986 2.0433 1.3606 1.1205 1.7952 1.8788 1.7088 2.3189 1.5172 1.6508 1.8881 4.1850 1.2397 4.0521 1.0950 2.0963 1.9265 1.0964 1.0449 1.3747 3.3271 1.0590 2.1556 6.0776 7.5517 5.8206 7.9544 8.8699 10.2671 1.0597 1.0654 1.0360 1.0596 1.1011 1.0974 1.1022 1.0960 1.0877 1.1065 1.0865 1.0856 1.0920 1.0909 1.0954 1.0953 1.1013 1.0995 1.0655 0.0008 0.0018 0.0034 0.0040 0.0065 0.0122 0.0312 0.0247 0.0322 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