Gaussian 09 GINC-KIMIK2035 CBGUSER 000256839 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 304.2115999999998 0 1 AuxInfo=1/0/N:13,8,6,24,22,23,17,20,18,19,5,14,15,12,9,7,11,10,21,16,3,4,1,2/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1/rA:44OO1OO1CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s7;s9;s10;s8;s9;s11;s1s2s10;s14;s12;s12;s15s17;s3s4s11;s18;s19;s22s23;s5;s5;s6;s6;s8;s8;s13;s13;s13;s14;s15;s17;s18;s19;s20;s22;s23;s24;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23223.inp" -scrdir="/scratch/" chk=000256839.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 000256839 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 17 17 18 18 19 19 20 22 22 23 23 24 16 43 16 21 44 21 6 7 25 26 8 27 28 9 10 13 29 30 11 14 12 16 15 21 18 19 31 32 33 17 34 20 35 20 36 22 37 23 38 39 24 40 24 41 42 1.3765 0.9953 1.2083 1.3801 0.9959 1.211 1.5341 1.5013 1.1116 1.1189 1.5352 1.1073 1.1078 1.4896 1.3468 1.5267 1.108 1.1081 1.4079 1.4031 1.4784 1.4875 1.4053 1.4806 1.4039 1.4033 1.0961 1.096 1.096 1.3965 1.0914 1.395 1.0941 1.3995 1.0911 1.3969 1.0914 1.3971 1.0909 1.0895 1.399 1.0889 1.3989 1.0889 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 21 6 6 6 7 7 25 5 5 5 8 8 27 5 5 9 6 6 6 13 13 29 7 7 11 7 7 12 9 9 15 10 10 18 8 8 8 31 31 32 9 9 17 11 11 20 1 1 2 14 14 20 12 12 22 12 12 23 15 15 17 3 3 4 18 18 24 19 19 24 22 22 23 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 43 44 7 25 26 25 26 26 8 27 28 27 28 28 9 10 10 13 29 30 29 30 30 11 14 14 12 16 16 15 21 21 18 19 19 31 32 33 32 33 33 17 34 34 20 35 35 2 10 10 20 36 36 22 37 37 23 38 38 17 39 39 4 11 11 24 40 40 24 41 41 23 42 42 112.6075 112.0504 113.1221 109.5074 110.3578 110.8057 107.7301 104.9946 111.0496 109.8636 110.2752 109.8444 109.6747 106.0095 115.8867 123.5277 120.5806 111.5691 109.9624 109.884 109.7083 109.7477 105.8073 121.5709 118.9979 119.4298 124.8658 122.0517 113.0821 119.909 120.8442 119.2451 119.6898 120.0673 120.2392 111.1101 111.6832 111.676 107.3508 107.3487 107.4374 120.3048 119.6178 120.0763 120.2197 119.3262 120.4526 119.7828 110.6209 129.5948 120.2492 119.7879 119.9623 119.6565 119.8157 120.5271 119.667 119.8735 120.4578 119.884 120.0064 120.1083 118.7096 110.7094 130.5648 120.2009 119.7989 120.0 120.2003 119.786 120.0135 120.0332 119.982 119.9845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 44 44 7 7 7 25 25 25 26 26 26 6 6 25 25 26 26 5 5 5 27 27 27 28 28 28 5 5 10 10 5 5 9 9 6 6 6 29 29 29 30 30 30 7 7 14 14 7 7 11 11 7 7 16 16 7 7 12 12 9 9 21 21 9 9 15 15 10 10 19 19 10 10 18 18 9 9 34 34 11 11 35 35 14 14 36 36 12 12 37 37 12 12 38 38 18 18 40 40 19 19 41 41 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 16 16 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 12 12 12 12 16 16 16 16 15 15 15 15 21 21 21 21 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 2 10 4 11 8 27 28 8 27 28 8 27 28 9 10 9 10 9 10 13 29 30 13 29 30 13 29 30 11 14 11 14 12 16 12 16 31 32 33 31 32 33 31 32 33 15 21 15 21 17 34 17 34 18 19 18 19 1 2 1 2 20 35 20 35 3 4 3 4 22 37 22 37 23 38 23 38 20 36 20 36 17 39 17 39 15 39 15 39 24 40 24 40 24 41 24 41 23 42 23 42 22 42 22 42 0.7419 -178.8548 -2.2216 179.0903 -177.8796 -56.1582 60.3339 -53.7538 67.9676 -175.5402 61.3477 -176.9309 -60.4387 -49.3191 131.4906 -172.7322 8.0775 72.9332 -106.2571 -179.7336 58.3022 -57.7736 58.5338 -63.4304 -179.5063 -57.5973 -179.5616 64.3626 -83.0378 97.3965 96.1782 -83.3875 1.3417 -178.3853 -177.8122 2.4608 179.9292 60.093 -60.2421 -57.9601 -177.7963 61.8686 57.8907 -61.9456 177.7194 -179.5654 -0.032 -0.0015 179.5319 179.9956 0.3912 0.4204 -179.184 65.3095 -115.3849 -114.942 64.3635 -75.7523 104.7019 104.4912 -75.0546 -0.5094 179.044 179.9498 -0.4968 -154.4389 27.0757 25.0976 -153.3878 179.803 0.1131 0.4987 -179.1913 -179.9285 -0.3894 -0.6268 178.9122 -0.3321 179.9688 179.2704 -0.4286 0.6007 -179.8079 -178.9476 0.6438 -0.1807 -179.7717 179.5178 -0.0732 -0.0559 -179.9189 179.6318 -0.2312 0.3128 -179.8776 -179.2235 0.5861 -0.2568 179.9576 179.606 -0.1797 0.1274 179.9131 -179.6817 0.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 264 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 14996 LenP2D= 47093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.68D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00194 0.00300 0.00307 0.00412 0.00497 0.00925 0.01301 0.01623 0.01746 0.01773 0.01853 0.01878 0.01956 0.02010 0.02053 0.02077 0.02088 0.02094 0.02100 0.02110 0.02110 0.02113 0.02118 0.02120 0.02122 0.02135 0.02144 0.02311 0.03406 0.03502 0.03544 0.04198 0.04439 0.04814 0.04824 0.05397 0.05426 0.05503 0.05553 0.06285 0.08173 0.08339 0.09352 0.11947 0.12221 0.12926 0.15229 0.15862 0.15940 0.15986 0.15997 0.15999 0.16000 0.16000 0.16001 0.16005 0.16007 0.16013 0.16038 0.16086 0.21376 0.21904 0.21973 0.21995 0.22050 0.22126 0.22617 0.22714 0.23259 0.23548 0.24344 0.24658 0.24795 0.24992 0.25269 0.25608 0.26468 0.27211 0.28962 0.29351 0.29829 0.31625 0.31965 0.32331 0.32811 0.32821 0.32891 0.32954 0.33364 0.33762 0.34114 0.34127 0.34171 0.34340 0.34507 0.34643 0.34677 0.34692 0.34838 0.34881 0.34936 0.34961 0.34993 0.35744 0.37757 0.41468 0.41494 0.41678 0.43269 0.43982 0.45315 0.45368 0.45727 0.45818 0.46027 0.46173 0.47781 0.47872 0.48479 0.49214 0.49537 0.53188 0.59072 0.88157 1.00280 RFO step: Lambda=-8.97232636D-08. 1 2 3 0.00201201 0.00000155 0.00000000 0.00000101 0.00000005 0.00000005 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 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 2.65680 1.88213 2.37485 2.65939 1.87949 2.37528 2.94067 2.88462 2.08224 2.08975 2.92108 2.09492 2.09455 2.84081 2.60280 2.91714 2.09516 2.09598 2.70110 2.67870 2.83857 2.82107 2.68359 2.80774 2.68614 2.67992 2.08910 2.09097 2.09048 2.66693 2.06981 2.66057 2.06565 2.67234 2.07063 2.66859 2.07198 2.67005 2.06765 2.06925 2.67321 2.07098 2.67236 2.07089 2.07107 1.88905 1.88983 1.95691 1.89504 1.90188 1.93135 1.90567 1.87080 1.95315 1.90482 1.91958 1.91067 1.90681 1.86677 1.98588 2.13904 2.14884 1.96613 1.90487 1.90563 1.91314 1.91397 1.85687 2.14082 2.07637 2.06433 2.14157 2.14671 1.99456 2.09751 2.09403 2.09092 2.07580 2.12882 2.07792 1.94432 1.93857 1.93682 1.88114 1.88095 1.87932 2.11677 2.07267 2.09368 2.10620 2.06907 2.10788 2.10542 1.98647 2.19075 2.09655 2.08907 2.09756 2.10289 2.07714 2.10303 2.10044 2.08529 2.09734 2.08497 2.09689 2.10132 2.10363 1.96507 2.21448 2.09706 2.08954 2.09656 2.10040 2.08820 2.09456 2.08748 2.09806 2.09760 -0.05684 3.11830 -0.00808 3.13439 3.10338 -1.06228 0.98058 -1.04048 1.07705 3.11990 0.99172 3.10925 -1.13108 -1.38734 1.61136 2.77725 -0.50724 0.72213 -2.56235 3.13379 1.00454 -1.01855 1.01964 -1.10961 -3.13270 -1.01926 3.13467 1.11159 -1.39778 1.68077 1.88762 -1.31701 0.14790 -3.02372 3.13327 -0.03836 -3.13958 1.04630 -1.04370 -1.01501 -3.11231 1.08087 1.01747 -1.07983 3.11335 3.08523 -0.09728 0.00627 3.10695 -3.08580 0.06711 -0.00447 -3.13475 1.11173 -2.06877 -2.00223 1.10045 -0.58858 2.58848 2.52529 -0.58083 -0.00787 3.12514 -3.10862 0.02439 -3.04370 0.09885 0.05714 -3.08351 3.12001 -0.00459 0.01618 -3.10843 -3.12324 0.00195 -0.02060 3.10458 0.00415 -3.13883 3.13429 -0.00869 0.00742 -3.13862 -3.12541 0.01175 -0.00552 3.14052 3.13747 0.00033 -0.00193 -3.13544 3.12242 -0.01109 0.01086 -3.13916 -3.11421 0.01895 -0.00805 -3.13990 3.12543 -0.00643 0.00361 3.13547 -3.12952 0.00234 0.00002 0.00001 -0.00002 0.00004 0.00001 0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00006 0.00000 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00004 0.00002 -0.00006 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00145 0.00118 0.00133 0.00106 0.00077 0.00066 0.00071 0.00080 0.00068 0.00073 0.00079 0.00068 0.00073 0.00031 0.00020 0.00058 0.00047 -0.00007 0.00009 -0.00036 -0.00020 -0.00020 -0.00018 -0.00015 -0.00008 -0.00006 -0.00003 -0.00012 -0.00010 -0.00007 0.00004 -0.00001 0.00016 0.00010 -0.00012 -0.00002 -0.00023 -0.00013 0.00081 0.00076 0.00066 0.00060 -0.00020 -0.00016 -0.00005 -0.00001 -0.00001 -0.00004 0.00004 0.00001 -0.00126 -0.00092 -0.00131 -0.00098 -0.00020 -0.00039 -0.00014 -0.00034 0.00008 0.00002 0.00003 -0.00003 0.00015 0.00006 0.00005 -0.00004 -0.00007 -0.00005 -0.00004 -0.00002 0.00001 -0.00001 0.00009 0.00007 0.00010 -0.00002 0.00029 0.00018 0.00013 -0.00002 0.00019 0.00004 0.00006 -0.00008 0.00018 0.00003 -0.00017 -0.00003 -0.00002 0.00012 0.00004 0.00002 -0.00008 0.00014 0.00001 -0.00001 0.00010 -0.00017 0.00000 -0.00005 -0.00001 0.00003 -0.00002 0.00004 -0.00008 0.00001 -0.00002 0.00001 0.00004 0.00001 0.00005 0.00008 0.00000 -0.00002 0.00000 -0.00006 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00010 -0.00014 -0.00025 -0.00015 0.00015 0.00004 0.00007 0.00015 0.00010 -0.00029 0.00013 0.00009 -0.00007 0.00004 0.00006 0.00007 -0.00020 0.00007 0.00010 -0.00009 0.00002 -0.00008 -0.00001 0.00013 -0.00008 -0.00004 0.00014 0.00007 -0.00019 -0.00002 0.00008 -0.00007 -0.00009 0.00002 0.00007 -0.00002 -0.00006 0.00010 0.00001 -0.00003 0.00000 0.00006 0.00001 -0.00006 0.00004 -0.00005 0.00001 0.00011 -0.00004 -0.00006 -0.00003 -0.00002 0.00005 -0.00004 0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00008 0.00000 0.00007 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00003 -0.00020 -0.00046 -0.00016 -0.00016 -0.00115 -0.00117 -0.00122 -0.00136 -0.00138 -0.00143 -0.00119 -0.00121 -0.00126 0.00073 0.00027 0.00106 0.00060 0.00081 0.00035 0.00041 0.00027 0.00028 0.00065 0.00051 0.00052 0.00059 0.00045 0.00046 0.00049 0.00066 0.00093 0.00110 -0.00005 0.00065 -0.00053 0.00017 -0.00035 -0.00031 -0.00033 -0.00017 -0.00013 -0.00015 -0.00021 -0.00017 -0.00020 0.00032 0.00015 0.00016 -0.00002 -0.00044 -0.00038 -0.00027 -0.00022 0.00183 0.00179 0.00118 0.00114 -0.00254 -0.00281 -0.00189 -0.00216 0.00005 0.00007 0.00021 0.00024 -0.00126 -0.00126 -0.00143 -0.00143 -0.00020 -0.00034 -0.00017 -0.00030 0.00016 0.00017 0.00012 0.00014 0.00018 0.00014 0.00013 0.00009 -0.00014 -0.00014 -0.00016 -0.00016 0.00002 0.00003 0.00006 0.00007 0.00007 -0.00006 0.00020 0.00007 0.00002 -0.00004 0.00001 -0.00006 0.00008 0.00000 0.00021 0.00013 -0.00013 -0.00004 -0.00006 0.00002 2.65684 1.88215 2.37478 2.65953 1.87949 2.37527 2.94076 2.88444 2.08224 2.08970 2.92107 2.09495 2.09452 2.84085 2.60272 2.91715 2.09513 2.09599 2.70114 2.67870 2.83862 2.82114 2.68360 2.80772 2.68614 2.67986 2.08912 2.09096 2.09048 2.66695 2.06982 2.66057 2.06566 2.67233 2.07063 2.66862 2.07197 2.67006 2.06767 2.06925 2.67323 2.07098 2.67236 2.07090 2.07107 1.88914 1.88970 1.95667 1.89489 1.90203 1.93139 1.90574 1.87095 1.95325 1.90453 1.91971 1.91076 1.90674 1.86681 1.98595 2.13912 2.14865 1.96620 1.90497 1.90554 1.91316 1.91388 1.85686 2.14095 2.07629 2.06429 2.14171 2.14678 1.99437 2.09749 2.09411 2.09086 2.07571 2.12884 2.07799 1.94430 1.93851 1.93693 1.88115 1.88091 1.87932 2.11683 2.07268 2.09362 2.10625 2.06902 2.10788 2.10553 1.98644 2.19069 2.09652 2.08905 2.09761 2.10285 2.07717 2.10304 2.10041 2.08530 2.09736 2.08496 2.09688 2.10134 2.10355 1.96508 2.21455 2.09704 2.08954 2.09657 2.10040 2.08821 2.09454 2.08750 2.09807 2.09757 -0.05704 3.11785 -0.00825 3.13423 3.10223 -1.06345 0.97935 -1.04184 1.07567 3.11847 0.99053 3.10804 -1.13234 -1.38660 1.61163 2.77831 -0.50664 0.72294 -2.56201 3.13420 1.00481 -1.01827 1.02029 -1.10910 -3.13218 -1.01867 3.13513 1.11205 -1.39729 1.68142 1.88855 -1.31592 0.14785 -3.02307 3.13273 -0.03819 -3.13993 1.04599 -1.04404 -1.01518 -3.11244 1.08072 1.01726 -1.08001 3.11315 3.08555 -0.09713 0.00642 3.10693 -3.08624 0.06673 -0.00474 -3.13496 1.11355 -2.06698 -2.00106 1.10159 -0.59112 2.58567 2.52340 -0.58299 -0.00783 3.12521 -3.10841 0.02463 -3.04496 0.09759 0.05570 -3.08493 3.11981 -0.00493 0.01601 -3.10873 -3.12308 0.00212 -0.02048 3.10472 0.00434 -3.13869 3.13442 -0.00860 0.00728 -3.13876 -3.12557 0.01158 -0.00550 3.14055 3.13753 0.00040 -0.00186 -3.13550 3.12263 -0.01102 0.01088 -3.13921 -3.11420 0.01889 -0.00797 -3.13991 3.12564 -0.00630 0.00348 3.13543 -3.12958 0.00236 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000012 0.009616 0.002012 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.429343e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 17 17 18 18 19 19 20 22 22 23 23 24 16 43 16 21 44 21 6 7 25 26 8 27 28 9 10 13 29 30 11 14 12 16 15 21 18 19 31 32 33 17 34 20 35 20 36 22 37 23 38 39 24 40 24 41 42 1.4059 0.996 1.2567 1.4073 0.9946 1.2569 1.5561 1.5265 1.1019 1.1058 1.5458 1.1086 1.1084 1.5033 1.3773 1.5437 1.1087 1.1091 1.4294 1.4175 1.5021 1.4928 1.4201 1.4858 1.4214 1.4182 1.1055 1.1065 1.1062 1.4113 1.0953 1.4079 1.0931 1.4141 1.0957 1.4122 1.0964 1.4129 1.0942 1.095 1.4146 1.0959 1.4142 1.0959 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 21 6 6 6 7 7 25 5 5 5 8 8 27 5 5 9 6 6 6 13 13 29 7 7 11 7 7 12 9 9 15 10 10 18 8 8 8 31 31 32 9 9 17 11 11 20 1 1 2 14 14 20 12 12 22 12 12 23 15 15 17 3 3 4 18 18 24 19 19 24 22 22 23 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 43 44 7 25 26 25 26 26 8 27 28 27 28 28 9 10 10 13 29 30 29 30 30 11 14 14 12 16 16 15 21 21 18 19 19 31 32 33 32 33 33 17 34 34 20 35 35 2 10 10 20 36 36 22 37 37 23 38 38 17 39 39 4 11 11 24 40 40 24 41 41 23 42 42 108.2343 108.2794 112.1229 108.5778 108.9696 110.658 109.1867 107.1889 111.9073 109.1384 109.9839 109.4735 109.2521 106.9583 113.7828 122.5581 123.1197 112.6509 109.141 109.1846 109.6148 109.6623 106.3907 122.6602 118.967 118.2775 122.7031 122.9973 114.2797 120.1785 119.9791 119.801 118.9344 121.9726 119.0561 111.4016 111.0719 110.9717 107.7811 107.7704 107.6774 121.2822 118.7554 119.9592 120.6765 118.5491 120.7725 120.6317 113.8164 125.5207 120.1233 119.6951 120.1815 120.4866 119.0116 120.4946 120.3466 119.4781 120.1686 119.46 120.143 120.3965 120.5292 112.5905 126.8802 120.1526 119.7218 120.1241 120.3441 119.6449 120.0092 119.604 120.2101 120.1836 -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 = -0.0001|-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 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 43 43 44 44 7 7 7 25 25 25 26 26 26 6 6 25 25 26 26 5 5 5 27 27 27 28 28 28 5 5 10 10 5 5 9 9 6 6 6 29 29 29 30 30 30 7 7 14 14 7 7 11 11 7 7 16 16 7 7 12 12 9 9 21 21 9 9 15 15 10 10 19 19 10 10 18 18 9 9 34 34 11 11 35 35 14 14 36 36 12 12 37 37 12 12 38 38 18 18 40 40 19 19 41 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 16 16 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 12 12 12 12 16 16 16 16 15 15 15 15 21 21 21 21 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 2 10 4 11 8 27 28 8 27 28 8 27 28 9 10 9 10 9 10 13 29 30 13 29 30 13 29 30 11 14 11 14 12 16 12 16 31 32 33 31 32 33 31 32 33 15 21 15 21 17 34 17 34 18 19 18 19 1 2 1 2 20 35 20 35 3 4 3 4 22 37 22 37 23 38 23 38 20 36 20 36 17 39 17 39 15 39 15 39 24 40 24 40 24 41 24 41 23 42 23 42 22 42 22 -3.2565 178.6656 -0.4631 179.5875 177.8107 -60.864 56.1829 -59.6148 61.7105 178.7573 56.8216 178.1469 -64.8063 -79.4885 92.3242 159.1246 -29.0628 41.3753 -146.812 179.5528 57.5557 -58.3586 58.4211 -63.5761 -179.4903 -58.3993 179.6035 63.6893 -80.0869 96.301 108.1528 -75.4594 8.4742 -173.2465 179.5229 -2.1978 -179.8848 59.9486 -59.7997 -58.1558 -178.3224 61.9294 58.2966 -61.87 178.3818 176.7706 -5.5736 0.3591 178.0149 -176.8034 3.8451 -0.2563 -179.6079 63.6973 -118.532 -114.7195 63.0511 -33.723 148.3091 144.6886 -33.2793 -0.451 179.0574 -178.111 1.3975 -174.391 5.6635 3.2737 -176.6718 178.7634 -0.2631 0.9269 -178.0997 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2115999999998 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AuxInfo=1/0/N:13,8,6,24,22,23,17,20,18,19,5,14,15,12,9,7,11,10,21,16,3,4,1,2/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1/rA:44OO1OO1CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s7;s9;s10;s8;s9;s11;s1s2s10;s14;s12;s12;s15s17;s3s4s11;s18;s19;s22s23;s5;s5;s6;s6;s8;s8;s13;s13;s13;s14;s15;s17;s18;s19;s20;s22;s23;s24;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314393 0.000000 4.635218 6.732984 0.000000 3.844391 5.381164 2.314623 0.000000 4.415938 4.939882 4.852352 3.073920 0.000000 5.323522 5.499392 6.113117 4.574258 1.556134 0.000000 2.901210 3.637404 4.382977 2.758882 1.526473 2.557497 0.000000 6.789682 6.951962 6.923208 5.403124 2.570196 1.545768 3.929542 0.000000 2.750195 4.170205 3.732849 2.965571 2.537872 3.261665 1.503290 4.611559 0.000000 2.429037 2.447024 5.190949 3.421718 2.547568 3.421297 1.377342 4.798169 2.533694 0.000000 3.230302 5.147338 2.407172 2.455426 3.342744 4.296404 2.573346 5.416886 1.429359 3.578798 0.000000 3.684588 2.940854 6.246725 4.161221 3.016363 3.779645 2.527649 4.882806 3.927788 1.502107 4.914145 0.000000 7.851684 7.802525 8.268322 6.872399 3.953554 2.571043 5.128202 1.543682 5.671470 5.905871 6.581306 5.967914 0.000000 3.244846 4.354339 4.846031 4.377308 3.426310 3.551314 2.516592 4.945418 1.417505 3.287534 2.443790 4.675427 5.665713 0.000000 4.023377 6.071307 2.733943 3.698869 4.590810 5.298278 3.865262 6.357702 2.469921 4.833949 1.420096 6.241998 7.359059 2.814855 0.000000 1.405917 1.256719 5.522407 4.177898 3.936157 4.693325 2.522939 6.159380 3.012120 1.492844 3.929776 2.515756 7.152696 3.449334 4.942376 0.000000 4.036682 5.415972 5.014436 5.173805 4.648509 4.712414 3.825859 5.958115 2.465473 4.620438 2.827961 6.052167 6.551416 1.411279 2.437296 4.569794 0.000000 4.468667 4.082018 6.131821 3.871375 3.312273 4.357859 3.197073 5.155371 4.619375 2.518501 5.307742 1.421444 6.411937 5.632894 6.713262 3.560289 6.967871 0.000000 4.535380 3.053056 7.608788 5.566587 4.007158 4.310448 3.620183 5.339088 4.938854 2.554102 6.092666 1.418150 6.134592 5.380492 7.344382 3.167684 6.762286 2.447384 0.000000 4.380347 6.195329 4.139709 4.904797 5.131002 5.476538 4.358462 6.597771 2.857057 5.263351 2.457441 6.728434 7.348723 2.448405 1.407913 5.218071 1.414141 7.436913 7.637777 0.000000 3.683730 5.589831 1.407288 1.256946 3.513228 4.820531 2.985701 5.744990 2.524488 3.840849 1.485794 4.906933 7.107308 3.809270 2.514264 4.344748 4.313197 4.896871 6.253297 3.811223 0.000000 5.765557 5.032719 7.402971 5.117498 4.429853 5.268814 4.539613 5.807556 5.997482 3.822816 6.700406 2.459970 6.951761 6.956167 8.111573 4.760068 8.318146 1.412158 2.826794 8.831708 6.220411 0.000000 5.818514 4.243537 8.664478 6.493176 4.967099 5.225493 4.844831 5.966080 6.245443 3.845390 7.336436 2.456059 6.691753 6.752383 8.640058 4.475105 8.145952 2.822561 1.412930 9.000668 7.334404 2.444872 0.000000 6.345608 5.105416 8.580538 6.311411 5.147857 5.650869 5.222930 6.183164 6.698119 4.345414 7.602254 2.843872 7.081237 7.442147 8.982018 5.137914 8.841565 2.449928 2.452559 9.536342 7.326079 1.414604 1.414152 0.000000 4.854435 5.098114 5.343235 3.258903 1.101873 2.174450 2.175088 2.793242 3.458818 2.715669 4.176236 2.621334 4.227216 4.425457 5.508324 4.201359 5.694757 2.543524 3.616799 6.153738 4.029963 3.487639 4.328516 4.279486 0.000000 4.851801 5.769413 4.192808 2.681531 1.105849 2.182484 2.159298 2.778612 2.656623 3.375009 3.000846 3.963517 4.225114 3.667632 4.160910 4.655125 4.660940 4.028858 5.061910 4.867105 2.998856 5.142633 5.982687 6.021372 1.776856 0.000000 5.302898 5.012093 6.863626 5.180704 2.186702 1.108584 2.806533 2.181947 3.711701 3.235943 4.940819 3.354729 2.803875 3.835156 5.974795 4.427338 5.096990 4.152992 3.545932 6.045415 5.506228 4.936854 4.434252 5.058729 2.511313 3.094195 0.000000 5.279535 5.667864 6.020823 4.853169 2.197497 1.108386 2.782837 2.178936 2.955826 3.792789 3.988349 4.478875 2.800160 2.882420 4.746834 4.838081 3.865116 5.207709 5.001022 4.700855 4.810348 6.231752 6.056634 6.606032 3.094676 2.552564 1.781646 0.000000 7.078331 7.071867 7.248636 5.484424 2.785432 2.177735 4.218032 1.108708 5.168610 4.888732 5.951578 4.651017 2.182033 5.685144 7.034226 6.333359 6.805969 4.690526 5.065476 7.413469 6.050984 5.119791 5.459573 5.486514 2.552137 3.085039 2.531483 3.091697 0.000000 7.058322 7.547202 6.456335 5.174507 2.792725 2.178624 4.200434 1.109146 4.655391 5.270635 5.188464 5.512764 2.182972 5.091873 6.027597 6.623806 5.941468 5.640995 6.167682 6.366796 5.424942 6.372475 6.838051 6.933769 3.125098 2.542108 3.094663 2.529715 1.775797 0.000000 8.856195 8.828398 8.937766 7.558264 4.767479 3.534791 6.063722 2.202396 6.624747 6.860877 7.427767 6.821538 1.105506 6.690065 8.190259 8.163620 7.525349 7.110667 6.989850 8.236702 7.842526 7.523339 7.403816 7.661484 4.913763 4.904030 3.819140 3.816196 2.528801 2.530639 0.000000 7.866740 7.965127 8.236312 7.097938 4.284932 2.839241 5.286875 2.198982 5.544813 6.170887 6.425099 6.471334 1.106492 5.316164 7.011399 7.292425 6.011717 7.051436 6.673143 6.829045 7.138495 7.736496 7.388844 7.891877 4.799368 4.461972 3.169375 2.615555 3.108966 2.549113 1.787058 0.000000 7.882144 7.511000 8.872222 7.325663 4.277687 2.836427 5.298342 2.197519 5.982311 5.843418 7.056907 5.747811 1.106234 5.888028 7.896340 7.025430 6.870337 6.309633 5.661230 7.817627 7.625401 6.733452 6.125086 6.646134 4.442933 4.791740 2.616526 3.163557 2.546930 3.108689 1.786727 1.786464 0.000000 3.544363 4.027727 5.830780 5.058034 3.524884 3.305823 2.697003 4.754661 2.168595 3.192389 3.434613 4.413567 5.281467 1.095296 3.910121 3.356455 2.176061 5.551753 4.847322 3.440341 4.688731 6.774997 6.209956 7.058842 4.440574 4.034412 3.296074 2.665333 5.477850 5.123356 6.361357 4.950202 5.316409 0.000000 4.743973 6.920251 2.327911 3.956829 5.372772 6.188337 4.736945 7.131008 3.449981 5.687633 2.166856 7.046461 8.185716 3.907725 1.093097 5.778619 3.435190 7.365237 8.227143 2.179877 2.701188 8.746581 9.482658 9.717833 6.215645 4.795461 6.931853 5.685698 7.766903 6.680014 8.946623 7.849356 8.796021 5.002949 0.000000 4.777781 5.886426 6.080045 6.251666 5.467450 5.281065 4.689423 6.489188 3.452026 5.374708 3.923658 6.757786 6.854430 2.173576 3.432807 5.217839 1.095729 7.787834 7.296765 2.181382 5.408858 9.098568 8.681432 9.498610 6.516466 5.559859 5.549672 4.336985 7.399665 6.541551 7.836233 6.194948 7.098602 2.501073 4.346905 0.000000 4.326531 4.503855 5.223515 2.951721 3.163174 4.489144 3.058980 5.247949 4.328233 2.703449 4.738844 2.175875 6.647513 5.530699 6.148477 3.741066 6.771901 1.096445 3.436882 7.038317 4.081349 2.183536 3.918816 3.446357 2.464954 3.606421 4.548126 5.270873 4.842428 5.522533 7.311800 7.233123 6.722406 5.662709 6.679015 7.690770 0.000000 4.456004 2.703219 7.960816 6.094813 4.369145 4.415886 3.813293 5.570718 4.924222 2.770705 6.199539 2.176110 6.172791 5.077275 7.326351 3.060174 6.403275 3.438436 1.094154 7.420643 6.600463 3.920696 2.178848 3.443802 4.223941 5.453035 3.530172 4.913269 5.475900 6.450743 7.107972 6.574135 5.612410 4.380418 8.281708 6.795293 4.338449 0.000000 5.288193 7.123993 4.763060 5.850655 6.186995 6.460928 5.453283 7.509953 3.952057 6.339258 3.449092 7.812587 8.167784 3.442584 2.174758 6.205706 2.183079 8.523613 8.699005 1.095001 4.687609 9.921325 10.071718 10.626766 7.219864 5.864521 7.043275 5.617196 8.373768 7.218122 9.020286 7.554213 8.669592 4.347463 2.517076 2.519062 8.103590 8.438368 0.000000 6.508365 5.979769 7.604186 5.345995 5.033015 5.973265 5.272747 6.336608 6.687870 4.692411 7.222123 3.449972 7.543787 7.758907 8.638955 5.637728 9.085795 2.174810 3.922638 9.479789 6.540252 1.095917 3.440013 2.181339 4.017200 5.575910 5.771319 6.967786 5.552628 6.782574 8.004161 8.380114 7.411472 7.673183 9.172901 9.925026 2.511932 5.016437 10.558920 0.000000 6.593856 4.771161 9.689690 7.549545 5.856785 5.903873 5.735906 6.591179 7.080719 4.726175 8.249282 3.445703 7.110806 7.432568 9.507596 5.208227 8.804816 3.918405 2.174635 9.759284 8.345243 3.439286 1.095869 2.179659 5.274114 6.906731 4.991703 6.686543 6.098676 7.544034 7.800538 7.800033 6.401720 6.770302 10.393595 9.237503 5.014599 2.504909 10.810203 4.347961 0.000000 7.407344 6.089931 9.554793 7.269246 6.126296 6.561642 6.296895 6.935614 7.780149 5.441327 8.665212 3.939836 7.750223 8.521931 10.053746 6.200537 9.924780 3.443664 3.445522 10.623730 8.330998 2.182301 2.181609 1.095965 5.200901 6.964468 5.952676 7.552999 6.139441 7.695616 8.228749 8.629432 7.265092 8.114005 10.771418 10.569251 4.353810 4.349195 11.715277 2.516083 2.513262 0.000000 0.995978 2.362465 5.311570 4.751026 5.381446 6.203311 3.858575 7.699109 3.607075 3.275266 4.019060 4.409779 8.691338 3.850550 4.584887 1.960834 4.440880 5.239433 5.078159 4.784065 4.516803 6.457276 6.329051 6.934846 5.813845 5.834821 6.104904 6.100387 8.004866 7.998817 9.721130 8.663262 8.666259 4.078422 5.248147 5.036631 5.162636 4.876124 5.567209 7.214248 7.011866 7.965232 0.000000 5.162414 7.158685 0.994581 2.361807 5.217611 6.585958 4.867783 7.289775 4.469811 5.573748 3.257106 6.449565 8.709346 5.687218 3.724713 5.971415 5.964018 6.116960 7.852205 5.131319 1.961545 7.286657 8.792473 8.551190 5.525643 4.539115 7.330076 6.633550 7.482943 6.801649 9.314398 8.779876 9.318233 6.619479 3.289489 7.040201 5.115897 8.321263 5.751983 7.347689 9.852261 9.466130 5.842811 0.000000 0.2943740 0.1768543 0.1518888 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= 272 272 272 273 273 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 14928 LenP2D= 46803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.55D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 271 272 272 272 272 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1073.13461089225 -1073.14849325616 -0.013882363914 -1073.46491874955 -0.316425493389 -1073.33769070694 0.127228042616 -1073.61334613318 -0.275655426243 -1073.63318830109 -0.019842167912 -1073.63386165051 -0.000673349422 -1073.63418728040 -0.000325629891 -1073.63420947435 -0.000022193945 -1073.63433286042 -0.000123386076 -1073.63433097175 0.000001888678 -1073.63433359596 -0.000002624210 -1073.63433359554 0.000000000413 -1073.63433364566 -0.000000050115 -1073.63433365589 -0.000000010226 -1073.63433365603 -0.000000000148 -1073.63433365610 -0.000000000065 -1073.63433365606 0.000000000040 -1073.63433366 18 1.069536102498e+03 -6.594956059340e+03 2.406926649000e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.62069127e-01 -1.24078952e-01 3.14383322e-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 8 8 8 8 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 0.012618623 0.012981840 0.025825131 -0.015139961 0.005253893 -0.069611569 0.024351233 0.018959713 0.004744829 -0.060340325 -0.019768896 0.028164581 -0.008193438 -0.001733626 0.011912688 0.000497014 -0.001715508 0.001996302 0.005809406 -0.004066823 0.007972681 -0.000767469 0.000309614 0.000589624 -0.010362939 -0.000842981 -0.000926798 -0.007882933 0.005871750 -0.007594093 -0.000123103 0.000178462 0.004527388 0.006219445 -0.003237775 -0.001176830 -0.001450421 -0.005641936 0.002070839 -0.003731549 -0.001578402 -0.005582288 0.009197475 0.004143928 0.007423546 0.013486376 -0.007396478 0.043069917 0.004227288 -0.003815198 -0.010957887 0.003513849 0.000131191 0.007148316 0.000586940 0.001265238 -0.007971154 0.010453060 -0.000143956 -0.001793134 0.041446220 0.013958889 -0.019455293 -0.003434030 0.001223982 0.009840589 -0.006813597 -0.000212031 -0.008252073 -0.010567602 0.000868118 0.002113956 0.003602334 0.000318196 -0.002727593 -0.000322308 -0.002802408 -0.007263435 -0.001337095 -0.001010272 -0.001204429 -0.000130426 -0.000923581 0.000762404 -0.000597799 0.000831632 -0.000807724 0.000980924 0.001086824 0.000333560 -0.002276815 -0.005639693 0.003036142 0.006789020 0.000394874 0.000468385 -0.002061248 0.000108242 -0.006476992 -0.001969062 -0.000193652 -0.000855542 -0.001059028 0.000092097 -0.000271586 0.000986750 -0.000993626 -0.002781616 0.002666881 -0.000072235 0.001416846 0.001373419 -0.000392806 -0.002554948 0.003800637 -0.000103215 -0.000673526 -0.001672746 0.000567812 0.004437415 -0.003224052 -0.000302829 -0.003475786 -0.005109013 0.000454277 0.000916900 -0.001451070 -0.002009739 -0.003443877 -0.002588865 -0.004402906 -0.002913864 0.069611569 0.011783957 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1073.65289266860 -1073.65301265694 -0.000119988344 -1073.65301131796 0.000001338980 -1073.65319444723 -0.000183129269 -1073.65319166051 0.000002786716 -1073.65319550840 -0.000003847890 -1073.65319540088 0.000000107528 -1073.65319554943 -0.000000148557 -1073.65319555039 -0.000000000953 -1073.65319555106 -0.000000000673 -1073.65319555109 -0.000000000032 -1073.65319555106 0.000000000027 -1073.65319555 12 1.068300863723e+03 -6.546931004003e+03 2.383692402010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813403 -18.802339 -18.770126 -18.757117 -10.042779 -10.031082 -9.940097 -9.937707 -9.937231 -9.926189 -9.924447 -9.923313 -9.921401 -9.920614 -9.914170 -9.901718 -9.900969 -9.900580 -9.899173 -9.898824 -9.896449 -9.892337 -9.890183 -9.880307 -1.019444 -1.007648 -0.937804 -0.925393 -0.804258 -0.778590 -0.752342 -0.714145 -0.711291 -0.698480 -0.668909 -0.665858 -0.650715 -0.614839 -0.597025 -0.566930 -0.556798 -0.551857 -0.539931 -0.527217 -0.515794 -0.498106 -0.482730 -0.459922 -0.452010 -0.429666 -0.420992 -0.417374 -0.415052 -0.410725 -0.401454 -0.400757 -0.396100 -0.395896 -0.385925 -0.377849 -0.371489 -0.365934 -0.363725 -0.359712 -0.347035 -0.340286 -0.334859 -0.331505 -0.327851 -0.317798 -0.315521 -0.305329 -0.297486 -0.295560 -0.293698 -0.283530 -0.280512 -0.277165 -0.269409 -0.248943 -0.244629 -0.235522 -0.230749 -0.225700 -0.217411 -0.206533 -0.096789 -0.077823 -0.052043 -0.033282 -0.029762 -0.004901 0.009358 0.035453 0.048831 0.083982 0.089785 0.091701 0.097575 0.101540 0.108435 0.114007 0.122692 0.124824 0.128208 0.134000 0.136196 0.144876 0.148440 0.150592 0.157200 0.162079 0.163887 0.168009 0.173061 0.179557 0.182227 0.184092 0.194501 0.197764 0.202433 0.209714 0.213077 0.214240 0.225499 0.232123 0.234571 0.237776 0.242157 0.255392 0.257991 0.263618 0.268873 0.274422 0.276224 0.279301 0.281073 0.289101 0.293801 0.299162 0.304284 0.312246 0.315947 0.320522 0.327871 0.336590 0.345358 0.348326 0.351288 0.356895 0.359833 0.366088 0.375378 0.376288 0.378663 0.386796 0.393056 0.399120 0.401637 0.408384 0.413651 0.414837 0.420261 0.425009 0.428244 0.432475 0.442032 0.448972 0.453357 0.462074 0.465730 0.472977 0.474931 0.485464 0.490626 0.499950 0.502419 0.507791 0.527498 0.532974 0.538943 0.554105 0.557418 0.571731 0.589240 0.595866 0.603482 0.611453 0.620788 0.623344 0.634927 0.636670 0.644172 0.663253 0.669038 0.675724 0.685466 0.687888 0.695387 0.709387 0.721415 0.732988 0.749878 0.772623 0.803283 0.807309 0.820638 0.831641 0.836753 0.865505 0.870968 0.893509 0.900264 0.901803 0.919620 0.930991 0.932487 0.934585 0.950207 0.951818 0.980600 0.992997 1.000109 1.015025 1.035495 1.047175 1.053820 1.066758 1.071634 1.082353 1.086768 1.104724 1.120309 1.131072 1.144370 1.152938 1.163773 1.186766 1.198692 1.209366 1.221366 1.248474 1.251800 1.261149 1.292033 1.322623 1.336148 1.352499 1.391298 1.491259 1.508491 1.520049 1.620392 1.651241 1.742268 1.773753 22.279916 22.406887 22.474946 22.501064 22.532867 22.559292 22.564361 22.566801 22.587054 22.614741 22.622866 22.661429 22.664631 22.678691 22.687026 22.695083 22.721471 22.777921 22.783193 22.790053 41.463185 41.475899 41.553071 41.565538 29.116133 29.115964 29.116606 29.116960 15.955923 15.956069 15.953096 15.953050 15.954568 15.955504 15.953223 15.953981 15.955576 15.953918 15.954012 15.955985 15.955735 15.955854 15.954293 15.954565 15.955552 15.957893 15.958719 15.957626 2.501748 2.501766 2.848609 2.850452 1.506461 1.499002 1.501829 1.399672 1.646339 1.608660 1.582278 1.569548 1.588574 1.716148 1.609170 1.546836 1.645031 1.603013 1.447421 1.617527 1.284863 1.433315 1.393564 1.446172 1.272352 1.476575 1.404974 1.438774 1.897516 1.391543 1.656209 1.694459 1.530443 1.393073 1.350057 1.267473 1.382843 1.239809 1.360785 1.266109 1.961949 1.561557 1.388350 1.567251 1.369575 1.430921 1.150061 1.267301 1.355250 1.361867 1.359712 1.326131 1.921262 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|44 H 1S|2S 1.13238 0.85934 0.95428 0.89571 1.11326 1.12991 1.19692 0.34444 0.36983 0.42672 1.13254 0.85915 0.97568 0.86043 1.17399 1.15160 1.04793 0.37614 0.38362 0.27696 1.13236 0.85938 0.95232 0.89363 1.17539 1.20856 1.06140 0.41063 0.45402 0.29419 1.13253 0.85914 0.97314 0.87043 1.06920 1.08639 1.21959 0.23387 0.39676 0.40819 1.17425 0.81402 0.72095 0.71318 0.94255 0.84882 0.88585 0.22985 0.07590 0.14282 1.17432 0.81419 0.72406 0.63018 0.92060 0.84626 0.88143 0.18772 0.04748 0.14473 1.17448 0.81368 0.75689 0.48762 0.89504 0.86036 0.78250 -0.14710 0.02842 0.08416 1.17430 0.81428 0.72426 0.61037 0.91677 0.85289 0.88120 0.19036 0.04558 0.13729 1.17439 0.81366 0.75543 0.48977 0.91025 0.77526 0.89557 -0.17325 0.12755 -0.04594 1.17430 0.81384 0.74284 0.50827 0.90945 0.86377 0.84236 -0.10900 0.07986 0.15399 1.17431 0.81382 0.74885 0.49260 0.92537 0.82630 0.86621 -0.15485 0.18357 0.03972 1.17435 0.81383 0.74882 0.48604 0.89117 0.78765 0.91829 -0.14430 0.20090 -0.16550 1.17426 0.81435 0.72462 0.68642 0.91689 0.88244 0.90062 0.23221 0.16805 0.20104 1.17438 0.81395 0.75306 0.55056 0.92846 0.79406 0.89388 0.08655 0.23700 0.15306 1.17440 0.81395 0.75472 0.57448 0.92426 0.76848 0.91180 0.11604 0.19834 0.09435 1.17465 0.81371 0.80202 0.29587 0.76986 0.82658 0.83667 0.10573 0.16976 0.13767 1.17444 0.81409 0.75829 0.53272 0.92032 0.76732 0.90879 -0.00695 0.21668 0.14858 1.17440 0.81395 0.75206 0.56599 0.93106 0.76292 0.91447 0.09002 0.23759 0.16842 1.17440 0.81398 0.75401 0.55717 0.91503 0.75703 0.93425 0.03263 0.23591 0.20346 1.17440 0.81414 0.75341 0.54590 0.94098 0.78243 0.88730 0.12585 0.19225 0.01597 1.17463 0.81370 0.80293 0.27137 0.82072 0.75362 0.86365 0.09858 0.16419 0.15354 1.17441 0.81413 0.75392 0.52585 0.91486 0.76393 0.92640 -0.01260 0.24063 0.13432 1.17441 0.81413 0.75449 0.52592 0.92317 0.76260 0.91875 0.06241 0.24363 0.05539 1.17442 0.81416 0.75516 0.53533 0.93570 0.76037 0.90480 0.13916 0.23140 -0.00919 0.51304 0.23180 0.51203 0.26755 0.51302 0.27645 0.51542 0.27380 0.51384 0.28212 0.51410 0.28998 0.51121 0.27088 0.51099 0.27918 0.51079 0.27540 0.51479 0.22802 0.51153 0.20891 0.51523 0.24986 0.51335 0.20591 0.51439 0.23297 0.51504 0.24966 0.51620 0.25735 0.51623 0.25893 0.51615 0.25692 0.47298 0.15067 0.47221 0.14329 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 O O O O 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 -0.422797 -0.238029 -0.441876 -0.249248 -0.548194 -0.370962 0.263964 -0.347311 0.277298 0.020329 0.084087 0.288747 -0.700903 -0.384975 -0.330833 0.067492 -0.234280 -0.410870 -0.377852 -0.232621 0.083062 -0.235838 -0.234912 -0.241305 0.255162 0.220419 0.210527 0.210773 0.204043 0.195919 0.217917 0.209839 0.213808 0.257199 0.279559 0.234912 0.280740 0.252649 0.235299 0.226455 0.224840 0.226925 0.376344 0.384497 0.00000 1.10118659e+00 -6.61471696e-01 2.85182388e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7989 -1.6813 0.7249 3.3446 -125.1842 -140.4584 -132.7487 6.2096 -5.4561 7.2933 7.6129 -7.6613 0.0484 6.2096 -5.4561 7.2933 30.9450 64.0498 34.8891 38.3835 14.0613 -7.4873 42.2720 21.1934 11.4465 -5.1205 -5363.5024 -3052.0727 -1542.4411 -60.6578 -199.8479 57.5640 27.7526 -71.9912 204.8932 -1606.3468 -1151.2583 -759.8262 100.7626 -72.7370 58.7573 0 -1073.6531956 6.466E-9 1.468E-5 5.6600096,-5.6959965,0.0359868,4.6167115,-4.0565081,5.4223659 C01 [X(C20H20O4)] 1.1011866 -0.6614717 0.2851824 @ 0.000011004 0.000006808 -0.000000628 0.000014125 -0.000021688 0.000006854 0.000040394 0.000006379 0.000025711 -0.000012749 0.000005461 0.000011446 0.000029109 0.000056162 0.000042533 0.000023079 -0.000012665 -0.000013778 -0.000030585 -0.000052705 0.000009648 -0.000005127 -0.000002979 -0.000013994 -0.000012797 -0.000017462 -0.000010366 0.000038764 -0.000012270 0.000013343 0.000002409 0.000003110 0.000012905 -0.000035239 0.000005309 -0.000018689 0.000004324 0.000004440 0.000004878 -0.000006592 -0.000002282 0.000013037 -0.000001039 0.000010555 -0.000008877 -0.000048219 0.000035836 0.000002163 0.000011156 0.000005002 -0.000008524 0.000007257 0.000014147 0.000000189 0.000019804 -0.000003669 0.000024099 -0.000000940 0.000000323 -0.000002629 -0.000009692 -0.000015715 -0.000038495 -0.000005372 0.000005798 0.000002493 -0.000002421 -0.000008758 0.000000076 -0.000001472 -0.000001217 -0.000001654 -0.000002814 -0.000019308 -0.000021850 -0.000006755 0.000002511 -0.000012308 -0.000013404 0.000020175 0.000001463 -0.000002376 -0.000005004 -0.000004533 0.000005334 -0.000004556 -0.000002175 0.000005891 0.000000465 -0.000000912 0.000000357 -0.000003969 0.000001234 0.000005248 0.000003109 -0.000003435 -0.000000312 -0.000006999 -0.000003998 0.000000672 -0.000000639 -0.000002701 -0.000001692 -0.000000133 0.000004498 -0.000003785 0.000001904 -0.000002089 -0.000006257 0.000000863 -0.000000428 0.000001567 -0.000006111 -0.000006806 0.000000720 0.000006301 0.000000513 0.000000483 -0.000003461 0.000003115 -0.000003739 -0.000001078 0.000000404 -0.000001964 -0.000002841 -0.000000720 0.000003447 0.000008790 -0.000004344 -0.000009801 0.000002062 0.000003327 304.2115999999998 AuxInfo=1/0/N:13,8,6,24,22,23,17,20,18,19,5,14,15,12,9,7,11,10,21,16,3,4,1,2/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1/rA:44OO1OO1CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s7;s9;s10;s8;s9;s11;s1s2s10;s14;s12;s12;s15s17;s3s4s11;s18;s19;s22s23;s5;s5;s6;s6;s8;s8;s13;s13;s13;s14;s15;s17;s18;s19;s20;s22;s23;s24;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000256839 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2115999999998 0 1 AuxInfo=1/0/N:13,8,6,24,22,23,17,20,18,19,5,14,15,12,9,7,11,10,21,16,3,4,1,2/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1/rA:44OO1OO1CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s7;s9;s10;s8;s9;s11;s1s2s10;s14;s12;s12;s15s17;s3s4s11;s18;s19;s22s23;s5;s5;s6;s6;s8;s8;s13;s13;s13;s14;s15;s17;s18;s19;s20;s22;s23;s24;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24403.inp" -scrdir="/scratch/" chk=000256839-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 000256839 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000220 0.000052 0.100763 0.025949 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.641566e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2021.2846089620 280 656 280 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 44 44 44 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 0 304.2115999999998 AuxInfo=1/0/N:13,8,6,24,22,23,17,20,18,19,5,14,15,12,9,7,11,10,21,16,3,4,1,2/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1/rA:44OO1OO1CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s7;s9;s10;s8;s9;s11;s1s2s10;s14;s12;s12;s15s17;s3s4s11;s18;s19;s22s23;s5;s5;s6;s6;s8;s8;s13;s13;s13;s14;s15;s17;s18;s19;s20;s22;s23;s24;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314393 0.000000 4.635218 6.732984 0.000000 3.844391 5.381163 2.314624 0.000000 4.415938 4.939882 4.852351 3.073919 0.000000 5.323522 5.499391 6.113117 4.574258 1.556134 0.000000 2.901210 3.637404 4.382978 2.758881 1.526473 2.557497 0.000000 6.789682 6.951962 6.923209 5.403123 2.570196 1.545769 3.929542 0.000000 2.750195 4.170205 3.732849 2.965570 2.537872 3.261665 1.503291 4.611560 0.000000 2.429037 2.447024 5.190948 3.421718 2.547568 3.421295 1.377342 4.798169 2.533693 0.000000 3.230302 5.147337 2.407173 2.455425 3.342743 4.296403 2.573346 5.416886 1.429358 3.578797 0.000000 3.684589 2.940854 6.246725 4.161220 3.016364 3.779644 2.527649 4.882806 3.927788 1.502108 4.914145 0.000000 7.851684 7.802525 8.268322 6.872398 3.953554 2.571043 5.128202 1.543682 5.671470 5.905870 6.581305 5.967914 0.000000 3.244846 4.354338 4.846031 4.377307 3.426310 3.551313 2.516592 4.945418 1.417505 3.287533 2.443789 4.675427 5.665712 0.000000 4.023376 6.071306 2.733943 3.698868 4.590810 5.298278 3.865262 6.357702 2.469921 4.833948 1.420096 6.241997 7.359059 2.814855 0.000000 1.405917 1.256718 5.522407 4.177898 3.936157 4.693324 2.522939 6.159380 3.012120 1.492844 3.929775 2.515757 7.152695 3.449333 4.942375 0.000000 4.036682 5.415972 5.014436 5.173805 4.648509 4.712414 3.825859 5.958115 2.465473 4.620437 2.827962 6.052167 6.551416 1.411279 2.437296 4.569794 0.000000 4.468667 4.082018 6.131822 3.871375 3.312273 4.357859 3.197073 5.155372 4.619375 2.518502 5.307742 1.421444 6.411937 5.632894 6.713262 3.560289 6.967871 0.000000 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5.162414 7.158684 0.994581 2.361808 5.217610 6.585958 4.867783 7.289776 4.469811 5.573748 3.257106 6.449564 8.709346 5.687218 3.724714 5.971415 5.964018 6.116960 7.852205 5.131319 1.961546 7.286657 8.792473 8.551190 5.525644 4.539115 7.330076 6.633550 7.482943 6.801649 9.314398 8.779877 9.318233 6.619479 3.289489 7.040201 5.115897 8.321263 5.751983 7.347689 9.852260 9.466130 5.842811 0.000000 C20H20O4 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 0 304.2115999999998 AuxInfo=1/0/N:13,8,6,24,22,23,17,20,18,19,5,14,15,12,9,7,11,10,21,16,3,4,1,2/E:(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1/rA:44OO1OO1CCC3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s7;s9;s10;s8;s9;s11;s1s2s10;s14;s12;s12;s15s17;s3s4s11;s18;s19;s22s23;s5;s5;s6;s6;s8;s8;s13;s13;s13;s14;s15;s17;s18;s19;s20;s22;s23;s24;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2943740 0.1768543 0.1518888 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= 17020 NPrTT= 87300 LenC2= 14928 LenP2D= 46803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.55D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 271 272 272 272 273 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1073.16319964073 -1073.31748414290 -0.154284502170 -1073.39451174700 -0.077027604104 -1072.62211158409 0.772400162912 -1073.59341586385 -0.971304279756 -1073.64265952674 -0.049243662892 -1073.65183453330 -0.009175006556 -1073.65314610686 -0.001311573569 -1073.65322553915 -0.000079432289 -1073.65324046341 -0.000014924254 -1073.65318622213 0.000054241280 -1073.65318603111 0.000000191017 -1073.65318668067 -0.000000649557 -1073.65318685117 -0.000000170503 -1073.65318691943 -0.000000068258 -1073.65318692032 -0.000000000895 -1073.65318692065 -0.000000000328 -1073.65318692066 -0.000000000009 -1073.65318692065 0.000000000005 -1073.65318692 19 1.068300704008e+03 -6.546930641289e+03 2.383692141399e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189012. IVT= 257662 IEndB= 257662 NGot= 939524096 MDV= 165428965 LenX= 165428965 LenY= 165350124 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= 39340 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944324. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 5.66D+02 9.69D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 2.05D+02 2.51D+00. 132 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 9.81D-01 8.05D-02. 132 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 6.72D-04 2.37D-03. 88 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.41D-07 2.23D-05. 12 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.32D-11 2.09D-07. 2 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 2.68D-15 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 630 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.594 -6.105 175.240 6.363 -9.435 219.844 547.207 -23.249 272.103 -6.138 -20.174 475.495 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5592.400S 2018-02-23T17:42:45.000+01:00 -18.81341 -18.80235 -18.77014 -18.75711 -10.04278 -10.03109 -9.94009 -9.93771 -9.93723 -9.92619 -9.92445 -9.92331 -9.92140 -9.92061 -9.91418 -9.90173 -9.90098 -9.90059 -9.89919 -9.89883 -9.89645 -9.89234 -9.89018 -9.88031 -1.01945 -1.00765 -0.93781 -0.92539 -0.80426 -0.77860 -0.75235 -0.71414 -0.71129 -0.69848 -0.66891 -0.66586 -0.65072 -0.61484 -0.59703 -0.56693 -0.55680 -0.55186 -0.53994 -0.52722 -0.51580 -0.49811 -0.48273 -0.45993 -0.45202 -0.42966 -0.42099 -0.41738 -0.41506 -0.41072 -0.40146 -0.40076 -0.39610 -0.39590 -0.38593 -0.37785 -0.37149 -0.36594 -0.36373 -0.35971 -0.34704 -0.34029 -0.33486 -0.33150 -0.32785 -0.31780 -0.31553 -0.30533 -0.29749 -0.29556 -0.29370 -0.28353 -0.28052 -0.27717 -0.26941 -0.24895 -0.24462 -0.23552 -0.23075 -0.22570 -0.21742 -0.20653 -0.09679 -0.07783 -0.05204 -0.03329 -0.02976 -0.00490 0.00935 0.03544 0.04882 0.08397 0.08978 0.09169 0.09756 0.10154 0.10842 0.11401 0.12268 0.12482 0.12820 0.13399 0.13618 0.14487 0.14844 0.15058 0.15720 0.16208 0.16388 0.16800 0.17306 0.17955 0.18219 0.18408 0.19449 0.19776 0.20243 0.20970 0.21306 0.21424 0.22549 0.23211 0.23456 0.23777 0.24215 0.25535 0.25791 0.26358 0.26885 0.27441 0.27622 0.27929 0.28105 0.28903 0.29377 0.29915 0.30427 0.31220 0.31593 0.32050 0.32786 0.33657 0.34535 0.34830 0.35129 0.35692 0.35982 0.36607 0.37536 0.37628 0.37868 0.38676 0.39302 0.39909 0.40161 0.40837 0.41361 0.41483 0.42025 0.42499 0.42825 0.43247 0.44204 0.44896 0.45334 0.46206 0.46575 0.47297 0.47490 0.48542 0.49062 0.49995 0.50241 0.50779 0.52750 0.53299 0.53894 0.55405 0.55738 0.57172 0.58922 0.59587 0.60348 0.61146 0.62079 0.62335 0.63494 0.63667 0.64418 0.66326 0.66905 0.67573 0.68547 0.68788 0.69541 0.70937 0.72144 0.73302 0.74987 0.77263 0.80326 0.80732 0.82063 0.83164 0.83676 0.86548 0.87096 0.89350 0.90025 0.90181 0.91963 0.93099 0.93248 0.93459 0.95019 0.95182 0.98060 0.99295 1.00011 1.01503 1.03549 1.04715 1.05381 1.06673 1.07161 1.08234 1.08677 1.10473 1.12030 1.13104 1.14436 1.15293 1.16374 1.18677 1.19869 1.20935 1.22134 1.24842 1.25175 1.26112 1.29201 1.32262 1.33614 1.35248 1.39129 1.49125 1.50849 1.52004 1.62039 1.65124 1.74225 1.77374 22.27991 22.40688 22.47494 22.50106 22.53287 22.55929 22.56435 22.56681 22.58705 22.61474 22.62287 22.66143 22.66463 22.67870 22.68702 22.69508 22.72148 22.77792 22.78319 22.79004 41.46318 41.47589 41.55307 41.56553 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 O O O O 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 -0.422713 -0.237997 -0.441875 -0.249218 -0.548381 -0.370907 0.264342 -0.347172 0.277151 0.020133 0.084506 0.288726 -0.700970 -0.384937 -0.331008 0.067347 -0.234322 -0.410888 -0.377917 -0.232637 0.082933 -0.235752 -0.234910 -0.241313 0.255185 0.220396 0.210503 0.210766 0.204013 0.195880 0.217920 0.209851 0.213814 0.257161 0.279589 0.234924 0.280713 0.252686 0.235304 0.226437 0.224840 0.226935 0.376357 0.384507 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 C C C C C C C C C C C C C C C C C C C C -0.046356 -0.237997 -0.057368 -0.249218 -0.072801 0.050361 0.264342 0.052722 0.277151 0.020133 0.084506 0.288726 -0.059386 -0.127776 -0.051419 0.067347 0.000602 -0.130175 -0.125231 0.002667 0.082933 -0.009316 -0.010071 -0.014378 0.00000 -1.08768875e+00 7.26797735e-01 1.40539938e-01 2.99593856e+02 -6.10485879e+00 1.75240484e+02 6.36349123e+00 -9.43472379e+00 2.19844143e+02 -17.0903 -4.6841 -0.0007 0.0004 0.0006 5.2145 8.6633 24.8875 29.9399 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.0062 24.8467 29.9027 36.4391 53.6681 56.7577 58.7887 71.7920 84.1799 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