Gaussian 09 GINC-KIMIK2068 CBGUSER 000299461 EM64L-G09RevD.01 19-Apr-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 307.2106031999998 0 1 AuxInfo=1/0/N:23,18,19,20,22,21,14,15,17,9,16,8,6,7,11,5,13,12,10,24,1,2,3,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1/rA:39FO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;;s5s8;s2s5;s10;s1s7s8;s11;s6;s7;s13;s11;s8;s14;s15s19;s16;s17s21;s16;s3s4s13;s9;s14;s15;s17;s18;s18;s18;s19;s20;s21;s22;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12455.inp" -scrdir="/scratch/" chk=000299461.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299461 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 19 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 18.9984033 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 21 21 22 23 23 23 12 10 24 39 24 6 9 10 7 14 12 15 9 12 18 25 11 13 17 16 24 19 26 20 27 21 23 22 28 29 30 31 20 32 33 22 34 35 36 37 38 1.3345 1.2089 1.3815 0.9958 1.2063 1.4336 1.3775 1.4993 1.4228 1.431 1.4304 1.4306 1.4258 1.382 1.4906 1.0934 1.5102 1.4059 1.3973 1.41 1.4856 1.3718 1.0952 1.3722 1.0903 1.4066 1.4902 1.4002 1.0911 1.1007 1.0982 1.1016 1.4249 1.09 1.0892 1.3931 1.0901 1.0911 1.1063 1.0979 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 6 6 9 5 5 7 6 6 12 9 9 12 5 5 8 2 2 5 10 10 13 1 1 7 11 11 16 6 6 19 7 7 20 13 13 21 11 11 22 8 8 8 29 29 30 14 14 20 15 15 19 16 16 22 17 17 21 16 16 16 36 36 37 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 39 9 10 10 7 14 14 12 15 15 12 18 18 8 25 25 5 11 11 13 17 17 7 8 8 16 24 24 19 26 26 20 27 27 21 23 23 22 28 28 29 30 31 30 31 31 20 32 32 19 33 33 22 34 34 21 35 35 36 37 38 37 38 38 4 13 13 112.5914 121.278 121.2098 117.5102 118.6599 122.6473 118.6866 117.6524 119.4757 122.8704 117.2593 120.174 122.5666 121.2739 120.3138 118.4122 122.3375 121.6631 115.8725 121.4798 118.5171 119.9535 117.4956 118.6756 123.8283 120.289 121.072 118.6363 120.6379 119.1647 120.1905 120.3654 119.2483 120.386 118.9779 120.9343 120.087 119.9152 120.2532 119.8314 111.6176 112.6734 111.3581 107.0758 106.982 106.8046 120.5322 120.6944 118.7729 120.2849 120.8658 118.8484 120.53 119.5818 119.8881 120.3325 119.6769 119.9907 111.6405 113.0342 111.5218 106.541 106.7045 107.0188 119.5936 110.0221 130.3197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 9 9 10 10 6 6 10 10 6 6 9 9 5 5 14 14 5 5 7 7 6 6 15 15 6 6 12 12 12 12 18 18 9 9 18 18 9 9 9 12 12 12 2 2 5 5 10 10 17 17 10 10 13 13 11 11 24 24 11 11 16 16 6 6 26 26 7 7 27 27 13 13 23 23 13 13 13 21 21 21 11 11 28 28 14 14 32 32 16 16 34 34 3 3 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 24 24 6 6 6 6 9 9 9 9 10 10 10 10 7 7 7 7 14 14 14 14 12 12 12 12 15 15 15 15 9 9 9 9 12 12 12 12 18 18 18 18 18 18 11 11 11 11 13 13 13 13 17 17 17 17 16 16 16 16 24 24 24 24 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 20 20 20 20 22 22 22 22 4 13 7 14 7 14 8 25 8 25 2 11 2 11 12 15 12 15 19 26 19 26 1 8 1 8 20 27 20 27 5 25 5 25 1 7 1 7 29 30 31 29 30 31 13 17 13 17 16 24 16 24 22 28 22 28 21 23 21 23 3 4 3 4 20 32 20 32 19 33 19 33 22 34 22 34 36 37 38 36 37 38 21 35 21 35 15 33 15 33 17 35 17 35 -6.7057 175.9236 -2.5182 176.5657 178.0028 -2.9133 2.3179 -177.5524 -178.1845 1.9452 120.964 -63.0699 -58.534 117.4321 1.0497 -179.3852 -178.0711 1.4941 179.6332 -1.3129 -1.2831 177.7708 -179.6269 0.629 0.8238 -178.9203 -0.6853 179.5143 178.8561 -0.9442 -0.6069 179.2658 179.5101 -0.6172 179.3789 -0.8798 -0.7411 179.0001 -120.6505 -0.1291 119.8574 59.473 179.9943 -60.0191 -44.3243 133.112 139.68 -42.8837 176.8597 -2.5379 -0.5403 -179.9379 -177.1076 3.0684 0.369 -179.455 0.4196 -179.9129 179.8317 -0.5008 -57.8025 125.1965 122.7901 -54.2109 0.2396 179.9737 -178.8047 0.9294 -0.3751 179.9696 179.423 -0.2323 -0.1329 179.9408 -179.8032 0.2705 47.2749 167.3751 -71.9911 -133.0613 -12.9611 107.6726 -0.0826 179.9615 179.7421 -0.2138 0.607 -179.7308 -179.1321 0.5301 -0.035 179.9207 179.891 -0.1532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 234 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 39 39 39 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= 15225 NPrTT= 79155 LenC2= 13296 LenP2D= 42462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.41D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00281 0.00594 0.01121 0.01259 0.01533 0.01557 0.01625 0.01711 0.01722 0.01732 0.01793 0.01881 0.01938 0.01945 0.01972 0.02017 0.02022 0.02075 0.02087 0.02094 0.02104 0.02126 0.02145 0.02150 0.02187 0.02228 0.02273 0.02504 0.03663 0.04456 0.06680 0.07181 0.07261 0.07292 0.07297 0.15234 0.15665 0.15894 0.15986 0.15997 0.15999 0.16000 0.16000 0.16001 0.16002 0.16014 0.16032 0.16053 0.16153 0.16339 0.21535 0.22000 0.22177 0.22634 0.23393 0.23484 0.23683 0.24499 0.24572 0.24897 0.24971 0.25000 0.25047 0.25149 0.25262 0.25633 0.26045 0.28782 0.31491 0.32791 0.33130 0.33353 0.33470 0.33551 0.33593 0.33673 0.33896 0.34099 0.34153 0.34488 0.34676 0.34697 0.34745 0.34785 0.34812 0.34883 0.35039 0.36494 0.37632 0.38966 0.39791 0.40365 0.41218 0.41489 0.42783 0.43550 0.44682 0.45924 0.46066 0.47239 0.47717 0.48164 0.48489 0.48611 0.49296 0.51202 0.52143 0.53256 0.90229 0.97150 RFO step: Lambda=-2.51770820D-08. 1 2 0.00107332 0.00000077 0.00000069 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 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 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 2.67271 2.39884 2.65762 1.88078 2.36272 2.73501 2.65612 2.83914 2.74211 2.71254 2.69579 2.70762 2.69676 2.63673 2.86079 2.06978 2.85468 2.69710 2.67465 2.69314 2.83116 2.63961 2.06509 2.63649 2.06701 2.68257 2.86869 2.66478 2.06821 2.08859 2.08274 2.08811 2.70231 2.06980 2.06953 2.66531 2.07109 2.06960 2.08520 2.08366 2.08933 1.90659 2.09348 2.16212 2.02756 2.06548 2.16093 2.05549 2.05544 2.09992 2.12763 2.02353 2.13329 2.12633 2.14587 2.06156 2.07566 2.10288 2.08224 2.09281 2.11141 2.07184 2.08960 2.04479 2.05740 2.18090 2.10700 2.09470 2.08091 2.11006 2.08378 2.08885 2.09607 2.07485 2.11219 2.06015 2.13435 2.08862 2.09422 2.08605 2.10260 1.94408 1.93322 1.94121 1.89029 1.86261 1.88983 2.10771 2.08896 2.08645 2.09591 2.09654 2.09057 2.12152 2.07172 2.08992 2.09353 2.09492 2.09470 1.93669 1.93058 1.95255 1.90049 1.85425 1.88666 2.12846 1.93421 2.21805 -0.15932 3.05260 -0.05753 3.02805 3.09252 -0.10508 0.05517 -3.10112 -3.09424 0.03265 2.46328 -0.78911 -0.67015 2.36065 0.01956 3.14015 -3.06944 0.05115 -3.13014 -0.02263 -0.04426 3.06325 -3.13187 0.02462 0.03109 -3.09561 -0.02133 3.13392 3.09836 -0.02957 -0.01201 -3.13879 3.12070 -0.00608 3.12765 -0.02893 -0.00510 3.12150 -2.07896 0.02615 2.12875 1.05324 -3.12485 -1.02225 -0.65697 2.33021 2.59411 -0.70190 2.95548 -0.22302 -0.03016 3.07454 -2.96637 0.14856 0.02279 3.13772 0.01666 -3.13776 -3.08832 0.04045 -0.83564 2.38076 2.26961 -0.79718 0.00748 3.13709 -3.09994 0.02968 -0.01675 -3.13887 3.11088 -0.01124 0.00399 3.13794 -3.12512 0.00883 1.08196 -3.08995 -0.98555 -2.07267 0.03861 2.14301 -0.00245 3.13026 -3.11712 0.01559 0.02412 -3.13688 -3.10551 0.01668 -0.01117 3.13930 3.13814 0.00543 -0.00005 0.00004 0.00000 0.00000 -0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00233 0.00224 0.00233 0.00005 0.00033 -0.00011 0.00017 0.00056 0.00081 0.00026 0.00051 -0.00040 -0.00033 -0.00013 -0.00006 -0.00020 -0.00004 -0.00045 -0.00028 -0.00111 -0.00116 -0.00087 -0.00092 -0.00002 0.00000 -0.00017 -0.00016 0.00001 -0.00002 0.00007 0.00003 0.00001 0.00001 -0.00015 -0.00015 0.00078 0.00073 0.00075 0.00095 0.00090 0.00092 -0.00005 -0.00007 -0.00013 -0.00015 -0.00002 0.00002 -0.00003 0.00000 0.00011 0.00013 0.00012 0.00014 2.67265 2.39896 2.65755 1.88078 2.36260 2.73502 2.65619 2.83904 2.74210 2.71254 2.69580 2.70764 2.69673 2.63674 2.86074 2.06978 2.85462 2.69708 2.67465 2.69310 2.83133 2.63961 2.06509 2.63648 2.06701 2.68257 2.86865 2.66479 2.06822 2.08862 2.08274 2.08810 2.70232 2.06980 2.06953 2.66532 2.07110 2.06960 2.08523 2.08367 2.08934 1.90672 2.09342 2.16226 2.02747 2.06547 2.16096 2.05545 2.05549 2.09994 2.12756 2.02350 2.13328 2.12637 2.14593 2.06148 2.07568 2.10285 2.08213 2.09296 2.11131 2.07200 2.08959 2.04480 2.05742 2.18087 2.10702 2.09474 2.08086 2.11008 2.08380 2.08882 2.09607 2.07482 2.11221 2.06017 2.13425 2.08870 2.09422 2.08608 2.10258 1.94408 1.93323 1.94127 1.89021 1.86257 1.88986 2.10772 2.08896 2.08645 2.09589 2.09658 2.09055 2.12150 2.07172 2.08994 2.09353 2.09489 2.09474 1.93667 1.93065 1.95259 1.90042 1.85426 1.88661 2.12864 1.93414 2.21795 -0.15936 3.05252 -0.05756 3.02801 3.09257 -0.10505 0.05523 -3.10106 -3.09426 0.03263 2.46354 -0.78869 -0.66981 2.36114 0.01953 3.14007 -3.06946 0.05108 -3.13007 -0.02240 -0.04420 3.06347 -3.13204 0.02469 0.03096 -3.09549 -0.02131 3.13390 3.09834 -0.02963 -0.01203 -3.13881 3.12059 -0.00619 3.12785 -0.02898 -0.00480 3.12155 -2.07652 0.02849 2.13118 1.05557 -3.12261 -1.01992 -0.65692 2.33055 2.59400 -0.70172 2.95604 -0.22221 -0.02989 3.07505 -2.96677 0.14823 0.02266 3.13766 0.01646 -3.13779 -3.08877 0.04017 -0.83674 2.37960 2.26874 -0.79810 0.00746 3.13709 -3.10011 0.02952 -0.01674 -3.13890 3.11094 -0.01122 0.00401 3.13795 -3.12527 0.00868 1.08274 -3.08922 -0.98481 -2.07172 0.03951 2.14393 -0.00250 3.13019 -3.11725 0.01544 0.02410 -3.13686 -3.10554 0.01668 -0.01106 3.13944 3.13826 0.00557 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.005363 0.001073 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.802758e-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 1 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 21 21 22 23 23 23 12 10 24 39 24 6 9 10 7 14 12 15 9 12 18 25 11 13 17 16 24 19 26 20 27 21 23 22 28 29 30 31 20 32 33 22 34 35 36 37 38 1.4143 1.2694 1.4064 0.9953 1.2503 1.4473 1.4056 1.5024 1.4511 1.4354 1.4265 1.4328 1.4271 1.3953 1.5139 1.0953 1.5106 1.4272 1.4154 1.4251 1.4982 1.3968 1.0928 1.3952 1.0938 1.4196 1.518 1.4101 1.0945 1.1052 1.1021 1.105 1.43 1.0953 1.0951 1.4104 1.096 1.0952 1.1034 1.1026 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 6 6 9 5 5 7 6 6 12 9 9 12 5 5 8 2 2 5 10 10 13 1 1 7 11 11 16 6 6 19 7 7 20 13 13 21 11 11 22 8 8 8 29 29 30 14 14 20 15 15 19 16 16 22 17 17 21 16 16 16 36 36 37 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 39 9 10 10 7 14 14 12 15 15 12 18 18 8 25 25 5 11 11 13 17 17 7 8 8 16 24 24 19 26 26 20 27 27 21 23 23 22 28 28 29 30 31 30 31 31 20 32 32 19 33 33 22 34 34 21 35 35 36 37 38 37 38 38 4 13 13 109.2398 119.9476 123.8802 116.1706 118.343 123.812 117.7707 117.7682 120.3164 121.9041 115.9394 122.2286 121.8299 122.9493 118.1189 118.9265 120.4863 119.3033 119.909 120.975 118.7079 119.725 117.1578 117.8805 124.9564 120.7221 120.0176 119.2271 120.8973 119.3916 119.6825 120.0958 118.88 121.0195 118.0379 122.289 119.669 119.9898 119.5221 120.4703 111.3874 110.7653 111.2229 108.3054 106.7197 108.2793 120.763 119.6885 119.5449 120.0868 120.1232 119.7806 121.5542 118.7009 119.7434 119.9503 120.0302 120.0175 110.9639 110.6143 111.8729 108.8901 106.2406 108.0976 121.9517 110.8223 127.0851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 9 9 10 10 6 6 10 10 6 6 9 9 5 5 14 14 5 5 7 7 6 6 15 15 6 6 12 12 12 12 18 18 9 9 18 18 9 9 9 12 12 12 2 2 5 5 10 10 17 17 10 10 13 13 11 11 24 24 11 11 16 16 6 6 26 26 7 7 27 27 13 13 23 23 13 13 13 21 21 21 11 11 28 28 14 14 32 32 16 16 34 3 3 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 24 24 6 6 6 6 9 9 9 9 10 10 10 10 7 7 7 7 14 14 14 14 12 12 12 12 15 15 15 15 9 9 9 9 12 12 12 12 18 18 18 18 18 18 11 11 11 11 13 13 13 13 17 17 17 17 16 16 16 16 24 24 24 24 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 20 20 20 20 22 22 22 4 13 7 14 7 14 8 25 8 25 2 11 2 11 12 15 12 15 19 26 19 26 1 8 1 8 20 27 20 27 5 25 5 25 1 7 1 7 29 30 31 29 30 31 13 17 13 17 16 24 16 24 22 28 22 28 21 23 21 23 3 4 3 4 20 32 20 32 19 33 19 33 22 34 22 34 36 37 38 36 37 38 21 35 21 35 15 33 15 33 17 35 17 -9.1283 174.9008 -3.2964 173.4944 177.1883 -6.0209 3.1611 -177.6811 -177.2872 1.8706 141.1355 -45.2126 -38.3966 135.2553 1.1209 179.9172 -175.8658 2.9305 -179.3437 -1.2964 -2.5358 175.5115 -179.4428 1.4106 1.7813 -177.3654 -1.2224 179.5606 177.523 -1.6941 -0.6879 -179.8392 178.8032 -0.3481 179.2012 -1.6578 -0.292 178.849 -119.1154 1.4981 121.9682 60.346 -179.0406 -58.5704 -37.6416 133.5115 148.6313 -40.2156 169.3362 -12.7779 -1.7278 176.1581 -169.9603 8.5119 1.3059 179.7781 0.9548 -179.7802 -176.9476 2.3175 -47.8784 136.4076 130.0391 -45.675 0.4284 179.7421 -177.6133 1.7005 -0.96 -179.8443 178.24 -0.6443 0.2288 179.7908 -179.0562 0.5059 61.9916 -177.0414 -56.4681 -118.755 2.212 122.7853 -0.1404 179.3507 -178.5979 0.8932 1.382 -179.7298 -177.9327 0.9555 -0.6401 179.8687 179.8023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 307.2106031999998 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0.90408 1.14825 1.42375 1.37876 0.32416 0.48400 0.47608 1.13246 0.85917 0.97423 0.86466 1.32993 0.95136 1.11870 0.38476 0.32667 0.20012 1.13230 0.85945 0.94690 0.88484 1.20788 1.10398 1.15645 0.42202 0.33785 0.39147 1.13246 0.85920 0.97384 0.84533 1.10743 1.20026 1.10110 0.26818 0.40376 0.30087 1.17426 0.81373 0.75103 0.39654 0.90390 0.90089 0.83631 -0.08142 -0.05828 0.06683 1.17430 0.81368 0.75075 0.48049 0.91159 0.90079 0.81284 -0.23531 0.00485 0.13428 1.17427 0.81376 0.74990 0.45013 0.91782 0.89098 0.83281 -0.13811 0.02128 0.15204 1.17430 0.81395 0.75046 0.38415 0.91337 0.88415 0.82463 -0.10004 -0.05879 0.11456 1.17435 0.81389 0.74950 0.58121 0.90395 0.91302 0.81208 0.17151 0.24896 0.23594 1.17450 0.81361 0.78614 0.39848 0.94320 0.68425 0.88654 0.10902 0.20542 0.06787 1.17433 0.81372 0.75525 0.42643 0.87960 0.84324 0.89652 -0.05709 0.06981 -0.07088 1.17437 0.81366 0.77612 0.32530 0.70667 0.95958 0.87478 0.06474 0.13794 0.15419 1.17424 0.81374 0.74997 0.44780 0.90642 0.85927 0.87806 -0.02261 0.11354 0.02409 1.17433 0.81383 0.75449 0.55758 0.95214 0.88321 0.79974 0.20315 0.05833 0.18555 1.17433 0.81399 0.75046 0.54339 0.94568 0.88544 0.80317 0.19211 0.09318 0.20255 1.17438 0.81382 0.75884 0.39388 0.88169 0.81964 0.88830 -0.07646 0.08131 -0.07440 1.17434 0.81395 0.75248 0.56485 0.91753 0.83862 0.87619 0.17414 0.20331 0.08001 1.17414 0.81431 0.72273 0.72446 0.92851 0.89501 0.93061 0.21053 0.18623 0.22596 1.17437 0.81407 0.75381 0.53267 0.91041 0.91299 0.80173 0.03557 0.15711 0.18731 1.17438 0.81410 0.75436 0.53168 0.90996 0.90739 0.80445 0.00082 0.12589 0.21388 1.17437 0.81398 0.75396 0.56006 0.90474 0.82380 0.89739 0.18275 0.16832 0.16882 1.17439 0.81406 0.75755 0.51483 0.89284 0.82824 0.89822 0.00888 0.18965 0.13974 1.17413 0.81428 0.72026 0.73868 0.88801 0.91772 0.95431 0.16958 0.21116 0.25498 1.17454 0.81367 0.80332 0.27235 0.80898 0.80787 0.86125 0.09835 0.13564 0.16626 0.51534 0.21441 0.50926 0.18158 0.51596 0.22074 0.51579 0.22405 0.50870 0.25022 0.51268 0.25533 0.50800 0.24727 0.51873 0.24707 0.51887 0.24563 0.51791 0.23422 0.51731 0.24507 0.50342 0.22106 0.51321 0.25367 0.50858 0.25348 0.46746 0.14440 0.3567 0.3224 3.5489 3.5813 -138.6044 -121.5991 -139.3808 -5.6324 -13.7923 -2.4186 -5.4096 11.5957 -6.1861 -5.6324 -13.7923 -2.4186 14.5149 38.9731 14.7649 23.6574 11.1835 52.2604 15.0545 12.5448 -4.8644 30.2052 -7022.9520 -1838.0753 -1414.6192 221.2145 -199.9605 137.6157 -98.7631 21.5634 -208.3979 -1399.1309 -1368.8664 -472.3475 10.1904 63.6393 78.0970 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.2106031999998 AuxInfo=1/0/N:23,18,19,20,22,21,14,15,17,9,16,8,6,7,11,5,13,12,10,24,1,2,3,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1/rA:39FO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;;s5s8;s2s5;s10;s1s7s8;s11;s6;s7;s13;s11;s8;s14;s15s19;s16;s17s21;s16;s3s4s13;s9;s14;s15;s17;s18;s18;s18;s19;s20;s21;s22;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.418043 0.000000 7.749324 2.935766 0.000000 9.559987 3.589843 2.324249 0.000000 4.217095 2.409100 3.891310 5.399361 0.000000 3.743772 3.661807 4.229537 6.090206 1.447303 0.000000 2.424304 4.853044 5.600267 7.517052 2.488841 1.451060 0.000000 2.406835 4.285010 6.222523 7.706422 2.488780 2.905576 2.502552 0.000000 3.688549 2.877074 5.020942 6.331673 1.405560 2.470088 2.839384 1.427062 0.000000 5.714135 1.269409 2.893752 3.990461 1.502406 2.603119 3.900237 3.816862 2.468917 0.000000 6.625871 2.402183 2.903714 3.620137 2.608173 3.212507 4.590205 4.973630 3.731112 1.510631 0.000000 1.414338 5.032628 6.402546 8.156615 2.802922 2.463621 1.426548 1.395295 2.392763 4.300604 5.247823 0.000000 7.948857 2.965506 2.391719 2.463099 3.857572 4.378195 5.812377 6.289223 4.991513 2.557012 1.427246 6.561969 0.000000 4.894901 4.189281 3.736178 5.732995 2.543072 1.435416 2.471225 4.337321 3.805405 3.086742 3.169950 3.762691 4.002462 0.000000 2.829928 6.118072 6.375694 8.429977 3.806730 2.501495 1.432813 3.803417 4.271798 5.102008 5.568590 2.499695 6.679743 2.844031 0.000000 8.996486 4.311400 3.554662 3.081994 5.066236 5.442551 6.829039 7.449086 6.199912 3.859862 2.479185 7.649564 1.425150 4.902878 7.565966 0.000000 6.492057 3.544688 4.234882 4.856027 3.067480 3.423058 4.578071 5.076706 4.050811 2.517797 1.415363 5.224246 2.458361 3.438231 5.446986 2.857351 0.000000 2.855327 5.262202 7.503160 8.819606 3.878754 4.419402 3.885198 1.513865 2.575373 5.036927 6.246048 2.542966 7.546701 5.850396 5.038232 8.704554 6.314565 0.000000 5.082053 5.575755 4.807624 6.872449 3.809899 2.463878 2.830601 5.162432 4.930641 4.482456 4.452368 4.255772 5.169853 1.396824 2.447800 5.881149 4.517021 6.635907 0.000000 4.224709 6.414644 6.050136 8.154486 4.311385 2.865355 2.450357 4.951410 5.123964 5.331640 5.510338 3.765050 6.411945 2.457514 1.395168 7.159295 5.416629 6.296947 1.430001 0.000000 8.864614 5.007319 4.694194 4.465027 5.283070 5.539950 6.790800 7.481147 6.360206 4.320821 2.821759 7.599212 2.438876 5.059151 7.451569 1.419558 2.442066 8.715082 5.914409 7.068427 0.000000 7.713856 4.712711 4.973051 5.194636 4.468566 4.681152 5.787572 6.433916 5.447705 3.812194 2.446834 6.512280 2.828097 4.427950 6.476779 2.469802 1.410141 7.638639 5.291470 6.257915 1.410421 0.000000 10.411634 5.361864 4.089278 2.987405 6.415859 6.776853 8.189577 8.843349 7.554452 5.129218 3.885075 9.053363 2.578157 6.104093 8.866805 1.518045 4.374946 10.091562 6.985195 8.340530 2.540268 3.849306 0.000000 8.444983 2.884069 1.406352 1.250298 4.312073 4.890927 6.329830 6.710499 5.377245 2.968255 2.533969 7.047170 1.498184 4.493747 7.208707 2.522036 3.828999 7.924087 5.651036 6.925036 3.811258 4.325143 2.968158 0.000000 4.578080 2.572643 5.195179 6.155454 2.150898 3.452376 3.934573 2.179032 1.095280 2.612798 3.924525 3.389588 5.068620 4.685507 5.366913 6.282313 4.350575 2.782876 5.902617 6.192118 6.518772 5.698425 7.573590 5.363903 0.000000 5.869951 3.779408 2.811106 4.742355 2.788486 2.189593 3.464611 4.989430 4.177665 2.756366 2.546244 4.644426 3.079337 1.092801 3.935878 3.977386 3.094545 6.486144 2.158033 3.445025 4.331198 3.965209 5.086502 3.507327 4.875562 0.000000 2.470723 7.018091 7.425278 9.485107 4.669866 3.484406 2.182488 4.121238 4.887590 6.050243 6.584720 2.727003 7.740044 3.937665 1.093814 8.623100 6.393261 5.111893 3.447868 2.171581 8.451700 7.411748 9.943563 8.271753 5.966521 5.029288 0.000000 5.625539 3.808998 4.928661 5.766094 2.737413 3.037039 3.937438 4.322187 3.499595 2.711193 2.174325 4.435665 3.448485 3.397676 4.851780 3.951688 1.094452 5.511537 4.407169 5.041163 3.437032 2.179803 5.469311 4.705412 3.911067 3.402370 5.700096 0.000000 2.854936 6.048803 8.305719 9.582778 4.518333 4.932354 4.246564 2.175694 3.301039 5.701797 6.753897 2.880019 8.117629 6.348623 5.262769 9.171219 6.597886 1.105232 7.034823 6.571711 9.017379 7.835202 10.611733 8.652983 3.543169 7.048858 5.198480 5.678452 0.000000 3.940595 4.954849 7.472893 8.543269 4.075884 4.923097 4.667278 2.165545 2.671673 4.965101 6.223631 3.447111 7.452422 6.340416 5.932589 8.621545 6.386128 1.102137 7.284200 7.114292 8.700052 7.698168 9.960121 7.764683 2.420692 6.826061 6.114823 5.669800 1.789252 0.000000 2.833519 5.904774 7.967872 9.417101 4.537511 4.923059 4.225690 2.173445 3.315141 5.745815 7.036075 2.866006 8.290361 6.308111 5.220410 9.511080 7.209045 1.104981 6.977687 6.517067 9.602203 8.562892 10.861717 8.533075 3.565882 6.997363 5.152368 6.440895 1.773474 1.788753 0.000000 6.149474 6.194083 4.922725 6.930287 4.699185 3.453915 3.925636 6.233224 5.910865 5.134185 4.876433 5.350411 5.332983 2.160157 3.433752 5.867953 4.968274 7.716250 1.095291 2.188432 5.935899 5.516376 6.799694 5.759246 6.832819 2.480614 4.347416 5.042888 8.124217 8.335770 8.054027 0.000000 4.876621 7.486799 6.927593 9.050655 5.406527 3.960378 3.446079 5.923623 6.192119 6.402775 6.501142 4.658234 7.327762 3.442871 2.163201 7.979298 6.348947 7.198584 2.190870 1.095147 7.840180 7.066657 9.093738 7.832268 7.268216 4.339587 2.508495 5.989085 7.408272 8.072663 7.345330 2.514084 0.000000 9.815256 6.071132 5.624519 5.186159 6.356183 6.550198 7.755204 8.507493 7.418778 5.415338 3.917726 8.588979 3.430339 5.995579 8.328194 2.170395 3.433593 9.724632 6.722378 7.867435 1.095976 2.173529 2.720935 4.688366 7.569093 5.276606 9.308281 4.341422 9.971970 9.711189 10.632872 6.634480 8.558993 0.000000 7.904998 5.633958 6.033467 6.274574 5.127676 5.227994 6.144893 6.819095 5.991192 4.686629 3.439800 6.822784 3.923262 5.033389 6.729890 3.457322 2.175708 7.956141 5.730056 6.539556 2.175823 1.095185 4.715722 5.420185 6.282487 4.739665 7.576225 2.513269 8.003855 8.069141 8.917704 5.960637 7.269353 2.502042 0.000000 10.855699 5.297466 4.277279 2.586650 6.727263 7.283735 8.719211 9.104209 7.746860 5.320624 4.254512 9.465335 2.915179 6.757369 9.517957 2.172706 4.892920 10.259686 7.754679 9.094835 3.262939 4.495079 1.103438 2.986684 7.614177 5.736063 10.591575 5.965702 10.825257 10.013065 11.029199 7.648762 9.907120 3.471782 5.384687 0.000000 11.097915 6.325687 5.133060 4.069056 7.224474 7.508830 8.877559 9.613927 8.365768 6.003401 4.646556 9.772858 3.480775 6.787326 9.479377 2.167690 4.856013 10.864770 7.559986 8.894781 2.617044 4.026170 1.102626 4.053689 8.410133 5.815968 10.540082 5.928780 11.308828 10.756446 11.678142 7.303357 9.584777 2.330076 4.694645 1.794762 0.000000 10.543725 5.613003 3.752097 2.903003 6.603485 6.823388 8.236160 9.084160 7.824355 5.378710 4.249218 9.198021 2.895054 5.988098 8.810797 2.185734 4.900121 10.394926 6.759112 8.165968 3.297783 4.518652 1.105625 2.893794 7.923917 4.919693 9.901337 5.977294 10.978679 10.321582 11.083827 6.448415 8.858241 3.521929 5.416157 1.767025 1.787619 0.000000 8.272737 3.361239 0.995268 2.404297 4.551227 4.934536 6.228712 6.722152 5.544776 3.606513 3.823770 6.957169 3.256375 4.502736 6.998652 4.360761 5.190228 7.922070 5.504441 6.695615 5.588763 5.935994 4.667668 1.972523 5.636333 3.654617 8.012751 5.855805 8.802372 7.839420 8.292641 5.593049 7.543203 6.481264 7.006068 4.698886 5.738124 4.223664 0.000000 0.4372435 0.1480490 0.1353908 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= 261 261 262 262 263 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15225 NPrTT= 79155 LenC2= 13166 LenP2D= 41856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.36D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 261 262 263 263 263 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1094.85666373787 -1094.83516219296 0.021501544913 -1095.12026813413 -0.285105941171 -1095.15205967092 -0.031791536788 -1095.26934247649 -0.117282805569 -1095.27516749973 -0.005825023249 -1095.27667335779 -0.001505858057 -1095.27681329497 -0.000139937175 -1095.27684219389 -0.000028898928 -1095.27704828505 -0.000206091159 -1095.27705517013 -0.000006885079 -1095.27705131497 0.000003855164 -1095.27705579329 -0.000004478320 -1095.27705591821 -0.000000124927 -1095.27705591977 -0.000000001556 -1095.27705591993 -0.000000000159 -1095.27705591999 -0.000000000060 -1095.27705592000 -0.000000000015 -1095.27705592 18 1.091310000401e+03 -6.521795790971e+03 2.353500852137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240568 IEndB= 240568 NGot= 402653184 MDV= 402502427 LenX= 402502427 LenY= 402429086 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.40347481e-01 1.26829492e-01 1.39624857e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 9 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 0.057894991 -0.000567951 0.016185224 -0.024856471 -0.006089609 -0.076881791 0.023227053 0.016680100 0.001690716 -0.059439198 -0.008578890 -0.034818399 -0.010924629 0.008417350 -0.000140261 -0.009805742 -0.000521291 0.000328202 0.009912819 -0.001904897 0.001454473 -0.010996784 -0.005018856 -0.006083665 0.010509872 -0.007261570 -0.003832182 0.018948509 0.004454834 0.069394356 0.008562030 0.004525825 -0.006536977 -0.046811709 0.009136562 -0.007865498 -0.008306858 -0.003769395 -0.000360731 -0.013278059 -0.011851658 -0.008288260 0.014484940 -0.013420371 -0.003080289 -0.004131016 -0.002602731 0.001643585 0.006797474 -0.005195788 0.006480432 0.010804603 -0.008364646 -0.002262097 0.004821899 0.014014320 0.008456784 -0.008122134 0.013569951 0.004906701 -0.005102460 0.001234334 0.002513776 0.006504426 -0.008914618 0.007698394 -0.017305145 0.006292347 -0.005242696 0.039848236 0.004090577 0.021218008 -0.001221235 -0.000627255 -0.000446909 0.002822974 0.001230514 0.000236534 0.003031803 -0.000929827 0.000138399 0.002270055 -0.000654730 -0.000920527 0.002877303 -0.001240456 0.002463651 -0.004024383 -0.000158810 -0.001018484 0.003402498 0.000620972 -0.000542994 -0.002973883 0.002480311 0.000376204 0.002800743 0.002649375 0.002197023 -0.002903244 0.000555133 0.002258399 0.000442742 -0.002046844 0.002165005 0.001603556 0.000750466 0.001123927 0.000659349 -0.002165297 0.004495362 0.000503878 0.004571096 0.000162369 -0.002528803 -0.003388576 0.000734235 0.076881791 0.015700948 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1095.29940050093 -1095.29941571273 -0.000015211805 -1095.29941503047 0.000000682265 -1095.29941583980 -0.000000809329 -1095.29941586649 -0.000000026696 -1095.29941587744 -0.000000010952 -1095.29941587785 -0.000000000407 -1095.29941587785 0.000000000003 -1095.29941587790 -0.000000000051 -1095.29941588 9 1.089988405686e+03 -6.453126754578e+03 2.320034142172e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240568 IEndB= 240568 NGot= 402653184 MDV= 402502427 LenX= 402502427 LenY= 402429086 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.285285 -18.810095 -18.768527 -18.760451 -10.042422 -9.998289 -9.998230 -9.941337 -9.940788 -9.939182 -9.938470 -9.937728 -9.937660 -9.930283 -9.927221 -9.925977 -9.925916 -9.924517 -9.919771 -9.919396 -9.918485 -9.915807 -9.904510 -9.897184 -1.112888 -1.016126 -0.955339 -0.936965 -0.816457 -0.805193 -0.769765 -0.733936 -0.718928 -0.712621 -0.706076 -0.675942 -0.646421 -0.636858 -0.612155 -0.594573 -0.575504 -0.566870 -0.555241 -0.536285 -0.506565 -0.491010 -0.484566 -0.472339 -0.453460 -0.448610 -0.437548 -0.423293 -0.419275 -0.413793 -0.411605 -0.399413 -0.397101 -0.390483 -0.386040 -0.381132 -0.374098 -0.370973 -0.370260 -0.364344 -0.355410 -0.354656 -0.348336 -0.344591 -0.341302 -0.337984 -0.328045 -0.323518 -0.318126 -0.312795 -0.308193 -0.295034 -0.274228 -0.262378 -0.250066 -0.239208 -0.234922 -0.231450 -0.213927 -0.203124 -0.110814 -0.085998 -0.072746 -0.056743 -0.042230 -0.025323 0.001233 0.034832 0.037418 0.040831 0.081722 0.089129 0.094017 0.098028 0.101824 0.114624 0.118511 0.123421 0.124732 0.135481 0.139350 0.143367 0.146793 0.150209 0.154590 0.156129 0.164716 0.168870 0.173250 0.185965 0.195849 0.198362 0.202893 0.209310 0.213557 0.228737 0.229701 0.231917 0.235834 0.241315 0.243200 0.249488 0.252409 0.257343 0.260051 0.266523 0.269171 0.279163 0.284526 0.297966 0.303754 0.310252 0.314659 0.318685 0.324728 0.327351 0.339553 0.341989 0.344939 0.349119 0.354238 0.360056 0.362501 0.364788 0.369661 0.375297 0.381919 0.386185 0.393076 0.395012 0.399821 0.403610 0.414858 0.417180 0.427487 0.427933 0.432293 0.436733 0.442295 0.446473 0.458537 0.461264 0.469788 0.475616 0.491871 0.497753 0.516596 0.518152 0.530584 0.536293 0.545852 0.549924 0.562493 0.575319 0.583196 0.593840 0.604568 0.606703 0.620146 0.630078 0.635386 0.642122 0.650759 0.668432 0.679687 0.691893 0.706589 0.719395 0.727367 0.744690 0.756030 0.774593 0.792507 0.800237 0.817418 0.836796 0.852601 0.872971 0.874294 0.879722 0.901136 0.909706 0.922748 0.930868 0.934722 0.954805 0.958565 0.961349 0.968006 0.982467 0.994228 1.011053 1.026313 1.044837 1.049919 1.066645 1.069090 1.073235 1.096647 1.098810 1.115415 1.127481 1.131636 1.149824 1.157113 1.166607 1.191275 1.213423 1.217306 1.238308 1.274781 1.282047 1.286784 1.319953 1.377696 1.390681 1.464301 1.499727 1.592128 1.662674 1.771745 1.926067 22.243186 22.385910 22.461400 22.494718 22.550086 22.562163 22.567224 22.580059 22.597001 22.611371 22.627914 22.632274 22.669364 22.676232 22.693125 22.708285 22.718339 22.767897 22.789892 22.795667 41.451790 41.534124 41.569619 52.982375 37.167744 29.116094 29.116759 29.116688 15.956061 15.954421 15.954635 15.955062 15.952703 15.953335 15.952450 15.954263 15.952440 15.952328 15.955135 15.953963 15.953439 15.954545 15.954148 15.955641 15.955359 15.953508 15.955894 15.955409 3.669661 2.506322 2.606227 2.854339 1.546085 1.524451 1.531655 1.649488 1.624519 1.654460 1.594140 1.671754 1.527742 1.569893 1.681491 1.727456 1.530488 1.564226 1.593857 1.693384 1.591558 1.492079 1.690715 1.537382 1.685516 1.434240 1.507522 1.679872 1.393621 1.981223 1.681555 1.516383 1.370054 1.522249 1.410076 1.419845 1.534240 1.509582 1.459236 1.411423 1.560457 1.593194 1.385409 1.748827 2.061350 1.646261 1.615776 1.415578 1.661465 1.441021 1.904245 1.278266 2.402892 1.409941 1.557041 1.311659 1.285404 2.177497 1.999791 1.786094 1.820981 1.697934 1.641026 1.482876 1.572840 1.972007 1.805418 1.684856 2.611604 1.574634 1.738782 1.370349 1.196332 1.197550 1.187936 1.272653 1.486638 1.274443 1.347747 1.313926 1.342327 1.873856 1.226690 1.385536 1.476200 1.576495 1.585509 0.955438 0.985983 1.427979 1.859722 1.418288 1.239972 1.315194 1.352701 1.389773 1.412767 1.424922 1.214302 1.471658 1.438463 1.314236 1.706027 1.825375 1.507273 1.523745 1.409137 1.594951 1.497593 1.955489 1.470200 1.691675 1.610716 1.636698 1.497934 1.564426 1.952669 1.711434 1.888559 1.958661 1.963363 1.939501 2.235689 1.664262 1.797134 1.937847 2.005117 1.637156 2.017369 1.866850 1.856941 1.920609 1.890373 2.010457 2.046817 2.250673 1.947451 2.231125 2.130089 2.082905 2.187395 2.000576 2.086917 2.173365 2.017143 1.634185 2.082105 2.552519 2.038076 2.370942 2.174804 2.134906 2.735721 2.363001 2.127922 2.221364 2.128520 2.206090 2.733537 2.929010 2.528996 2.835755 2.531666 2.575302 2.316554 2.340685 2.570287 2.579425 2.375746 2.546882 2.341244 2.471211 2.379003 2.439783 2.446802 2.667958 2.636830 2.978806 2.899659 2.823604 2.810783 2.883983 3.287772 2.664736 2.781381 2.757210 2.940441 2.817596 2.975099 2.935380 2.917364 2.835166 2.927466 2.905608 2.881456 2.926828 2.898636 2.707019 2.691476 2.829189 2.664901 2.764274 2.838803 2.718172 2.846911 2.808275 2.962719 3.106037 3.152055 3.108814 2.683119 2.932272 2.740973 2.759056 2.914121 2.931691 2.939537 2.938603 4.815680 5.187450 5.303271 6.415160 57.411493 57.408749 57.407181 57.401812 57.412208 57.406209 57.402026 57.409754 57.408950 57.401292 57.395576 57.394735 57.399589 57.394152 57.399303 57.401198 57.400109 57.389818 57.386375 57.383877 105.855297 105.843084 105.839876 135.434762 1.089988405686D+03 PT9397.600S 2018-04-19T23:58:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F 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 -0.154554 -0.142040 -0.443145 -0.192438 0.296206 0.251732 0.135125 0.299249 -0.604414 -0.069043 0.269060 0.012645 0.055462 -0.382354 -0.404299 0.339003 -0.395418 -0.812498 -0.280043 -0.236911 -0.448189 -0.218404 -0.843096 0.057769 0.270250 0.309159 0.263308 0.260160 0.241082 0.231989 0.244734 0.234206 0.235505 0.247867 0.237621 0.275517 0.233121 0.237933 0.388142 0.00000 -9.99829 -9.99823 -9.94134 -9.94079 -9.93918 -9.93847 -9.93773 -9.93766 -9.93028 -9.92722 -9.92598 -9.92592 -9.92452 -9.91977 -9.91940 -9.91848 -9.91581 -9.90451 -9.89718 -1.11289 -1.01613 -0.95534 -0.93697 -0.81646 -0.80519 -0.76977 -0.73394 -0.71893 -0.71262 -0.70608 -0.67594 -0.64642 -0.63686 -0.61216 -0.59457 -0.57550 -0.56687 -0.55524 -0.53629 -0.50657 -0.49101 -0.48457 -0.47234 -0.45346 -0.44861 -0.43755 -0.42329 -0.41927 -0.41379 -0.41160 -0.39941 -0.39710 -0.39048 -0.38604 -0.38113 -0.37410 -0.37097 -0.37026 -0.36434 -0.35541 -0.35466 -0.34834 -0.34459 -0.34130 -0.33798 -0.32805 -0.32352 -0.31813 -0.31279 -0.30819 -0.29503 -0.27423 -0.26238 -0.25007 -0.23921 -0.23492 -0.23145 -0.21393 -0.20312 -0.11081 -0.08600 -0.07275 -0.05674 -0.04223 -0.02532 0.00123 0.03483 0.03742 0.04083 0.08172 0.08913 0.09402 0.09803 0.10182 0.11462 0.11851 0.12342 0.12473 0.13548 0.13935 0.14337 0.14679 0.15021 0.15459 0.15613 0.16472 0.16887 0.17325 0.18597 0.19585 0.19836 0.20289 0.20931 0.21356 0.22874 0.22970 0.23192 0.23583 0.24132 0.24320 0.24949 0.25241 0.25734 0.26005 0.26652 0.26917 0.27916 0.28453 0.29797 0.30375 0.31025 0.31466 0.31868 0.32473 0.32735 0.33955 0.34199 0.34494 0.34912 0.35424 0.36006 0.36250 0.36479 0.36966 0.37530 0.38192 0.38619 0.39308 0.39501 0.39982 0.40361 0.41486 0.41718 0.42749 0.42793 0.43229 0.43673 0.44230 0.44647 0.45854 0.46126 0.46979 0.47562 0.49187 0.49775 0.51660 0.51815 0.53058 0.53629 0.54585 0.54992 0.56249 0.57532 0.58320 0.59384 0.60457 0.60670 0.62015 0.63008 0.63539 0.64212 0.65076 0.66843 0.67969 0.69189 0.70659 0.71940 0.72737 0.74469 0.75603 0.77459 0.79251 0.80024 0.81742 0.83680 0.85260 0.87297 0.87429 0.87972 0.90114 0.90971 0.92275 0.93087 0.93472 0.95480 0.95856 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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 1 F 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 1.13098 0.86133 1.02567 0.91532 1.10940 1.41526 1.39199 0.35044 0.49434 0.49406 1.13255 0.85912 0.97547 0.88971 1.31415 0.96712 1.07739 0.40646 0.33701 0.24089 1.13237 0.85937 0.95206 0.89729 1.19138 1.14592 1.10617 0.41990 0.39253 0.33193 1.13254 0.85914 0.97616 0.86826 1.07478 1.14994 1.14801 0.27577 0.40328 0.33773 1.17430 0.81378 0.74734 0.44863 0.89850 0.87927 0.83966 -0.09259 -0.03313 0.05797 1.17435 0.81370 0.74962 0.50268 0.90164 0.88628 0.81403 -0.23535 -0.00035 0.12510 1.17429 0.81379 0.74978 0.45497 0.91206 0.87913 0.83779 -0.17291 0.04196 0.13650 1.17434 0.81395 0.75066 0.41094 0.91378 0.86430 0.82311 -0.11528 -0.02293 0.08543 1.17439 0.81389 0.75216 0.59223 0.90825 0.88812 0.81066 0.17239 0.25289 0.22213 1.17458 0.81365 0.78353 0.42712 0.92770 0.69311 0.85423 0.07885 0.19305 0.06156 1.17437 0.81371 0.75219 0.47081 0.88416 0.80912 0.90558 -0.08381 0.14497 -0.09826 1.17450 0.81363 0.77440 0.40622 0.66943 0.93686 0.88243 0.04993 0.15283 0.15457 1.17430 0.81377 0.74841 0.48112 0.90792 0.83458 0.87343 -0.05700 0.15204 -0.00081 1.17436 0.81391 0.75347 0.56359 0.94692 0.86718 0.80322 0.19828 0.06736 0.17950 1.17436 0.81401 0.75046 0.56480 0.94896 0.86625 0.80195 0.18461 0.11137 0.19207 1.17444 0.81384 0.75730 0.43394 0.89173 0.77383 0.89730 -0.09449 0.13701 -0.09769 1.17438 0.81396 0.75302 0.57034 0.93259 0.79355 0.88850 0.17535 0.21701 0.05923 1.17417 0.81432 0.72277 0.72908 0.92300 0.89285 0.92164 0.20515 0.18912 0.21706 1.17441 0.81410 0.75491 0.53709 0.91076 0.89153 0.80307 0.01558 0.16062 0.19213 1.17441 0.81413 0.75418 0.54456 0.90974 0.88577 0.80951 -0.00305 0.13693 0.20931 1.17441 0.81400 0.75425 0.57055 0.91662 0.78313 0.90664 0.16282 0.20568 0.14266 1.17442 0.81409 0.75717 0.52595 0.90334 0.78158 0.91938 -0.00685 0.21198 0.14271 1.17417 0.81429 0.72220 0.73633 0.86819 0.92328 0.94812 0.16112 0.21969 0.23850 1.17464 0.81372 0.80087 0.31240 0.79597 0.76522 0.87141 0.09109 0.14463 0.16747 0.51152 0.21036 0.51375 0.20805 0.51311 0.21826 0.51417 0.22336 0.50629 0.25046 0.51054 0.26053 0.50615 0.24796 0.51556 0.25218 0.51555 0.24990 0.51546 0.24321 0.51488 0.24849 0.50375 0.22438 0.51231 0.26646 0.50674 0.25873 0.47139 0.14383 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 F 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 -0.188789 -0.199869 -0.428911 -0.225601 0.266258 0.268297 0.172635 0.301703 -0.587103 -0.007388 0.227154 -0.014814 0.072232 -0.367801 -0.408837 0.312798 -0.377914 -0.789158 -0.254214 -0.235485 -0.430760 -0.223764 -0.805895 0.062576 0.278118 0.278194 0.268621 0.262467 0.243249 0.228937 0.245886 0.232255 0.234550 0.241326 0.236628 0.271870 0.221230 0.234538 0.384779 0.00000 3.14351465e-01 3.71845795e-01 1.42141529e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7990 0.9451 3.6129 3.8190 -139.3163 -127.1087 -134.7194 -6.0038 -14.2103 -1.7546 -5.6015 6.6061 -1.0046 -6.0038 -14.2103 -1.7546 1.8486 43.0964 -2.1769 30.4934 20.7079 51.3699 16.3461 21.6936 -6.7233 37.1077 -7660.1556 -1588.3050 -1610.2403 195.1455 -215.9429 128.6363 -169.9846 13.1215 -318.2188 -1451.7266 -1507.6055 -471.7960 -20.0840 67.2886 52.9506 0 -1095.2994159 6.367E-9 1.625E-5 -4.1645974,4.9114911,-0.7468937,-4.4637154,-10.5650302,-1.3045393 C01 [X(C20H15F1O3)] 0.3143515 0.3718458 1.4214153 @ -0.000043259 0.000008314 -0.000017785 -0.000017399 -0.000014734 -0.000029719 0.000002105 -0.000000832 0.000006957 0.000029264 -0.000006613 0.000029930 -0.000043015 0.000034501 0.000017509 0.000009564 -0.000005477 -0.000006096 -0.000031444 -0.000004498 -0.000010010 -0.000026230 -0.000004272 -0.000019087 0.000040879 -0.000020522 0.000001171 0.000054887 0.000008656 0.000031754 -0.000032053 0.000008521 -0.000003507 0.000067681 0.000009265 0.000021608 0.000003574 -0.000015686 0.000030407 0.000006350 0.000002001 -0.000002263 0.000004899 0.000004201 -0.000002931 0.000002250 -0.000000024 0.000014776 0.000006357 -0.000009684 -0.000003486 0.000000124 0.000013174 -0.000008834 0.000000573 -0.000000554 -0.000000318 0.000000341 0.000002421 0.000000993 0.000004570 -0.000002291 -0.000008879 0.000002068 0.000004724 0.000004351 0.000003701 -0.000011207 -0.000007778 -0.000044476 0.000008780 -0.000048791 -0.000003830 0.000002191 -0.000002522 -0.000003005 -0.000001884 0.000001389 -0.000000670 0.000001117 -0.000002028 0.000002472 0.000000608 0.000002702 -0.000004853 -0.000008230 0.000001329 -0.000000136 0.000005490 -0.000009024 0.000006460 0.000002109 0.000009564 -0.000002267 -0.000000081 -0.000000095 -0.000001891 0.000002132 -0.000001226 -0.000000092 -0.000000901 0.000002473 0.000003116 -0.000006433 -0.000002016 0.000000935 -0.000003627 -0.000000615 0.000000893 -0.000002050 0.000004389 0.000001498 0.000002122 0.000005862 0.000000057 -0.000000729 -0.000000153 307.2106031999998 AuxInfo=1/0/N:23,18,19,20,22,21,14,15,17,9,16,8,6,7,11,5,13,12,10,24,1,2,3,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1/rA:39FO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;;s5s8;s2s5;s10;s1s7s8;s11;s6;s7;s13;s11;s8;s14;s15s19;s16;s17s21;s16;s3s4s13;s9;s14;s15;s17;s18;s18;s18;s19;s20;s21;s22;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000299461 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C20H15FO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 307.2106031999998 0 1 AuxInfo=1/0/N:23,18,19,20,22,21,14,15,17,9,16,8,6,7,11,5,13,12,10,24,1,2,3,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1/rA:39FO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;;s5s8;s2s5;s10;s1s7s8;s11;s6;s7;s13;s11;s8;s14;s15s19;s16;s17s21;s16;s3s4s13;s9;s14;s15;s17;s18;s18;s18;s19;s20;s21;s22;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13335.inp" -scrdir="/scratch/" chk=000299461-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000299461 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 19 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 18.9984033 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000149 0.000043 0.148681 0.027692 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.309605e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1947.8048282103 270 636 270 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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 0 307.2106031999998 AuxInfo=1/0/N:23,18,19,20,22,21,14,15,17,9,16,8,6,7,11,5,13,12,10,24,1,2,3,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1/rA:39FO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;;s5s8;s2s5;s10;s1s7s8;s11;s6;s7;s13;s11;s8;s14;s15s19;s16;s17s21;s16;s3s4s13;s9;s14;s15;s17;s18;s18;s18;s19;s20;s21;s22;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.418043 0.000000 7.749323 2.935765 0.000000 9.559987 3.589843 2.324250 0.000000 4.217095 2.409100 3.891309 5.399361 0.000000 3.743772 3.661806 4.229537 6.090206 1.447303 0.000000 2.424304 4.853044 5.600267 7.517053 2.488841 1.451060 0.000000 2.406836 4.285010 6.222523 7.706422 2.488780 2.905576 2.502552 0.000000 3.688549 2.877075 5.020942 6.331673 1.405561 2.470088 2.839384 1.427062 0.000000 5.714135 1.269409 2.893752 3.990461 1.502406 2.603119 3.900237 3.816862 2.468917 0.000000 6.625871 2.402183 2.903714 3.620137 2.608173 3.212507 4.590205 4.973630 3.731112 1.510632 0.000000 1.414338 5.032628 6.402546 8.156616 2.802922 2.463621 1.426548 1.395295 2.392764 4.300604 5.247824 0.000000 7.948857 2.965505 2.391719 2.463099 3.857572 4.378195 5.812377 6.289223 4.991513 2.557012 1.427246 6.561969 0.000000 4.894900 4.189281 3.736178 5.732995 2.543072 1.435415 2.471225 4.337320 3.805406 3.086742 3.169950 3.762691 4.002462 0.000000 2.829927 6.118071 6.375693 8.429977 3.806730 2.501495 1.432813 3.803417 4.271798 5.102008 5.568590 2.499695 6.679743 2.844030 0.000000 8.996485 4.311399 3.554662 3.081994 5.066236 5.442550 6.829039 7.449086 6.199912 3.859862 2.479184 7.649564 1.425150 4.902878 7.565966 0.000000 6.492056 3.544688 4.234881 4.856028 3.067479 3.423057 4.578070 5.076706 4.050811 2.517797 1.415362 5.224245 2.458361 3.438230 5.446985 2.857351 0.000000 2.855328 5.262202 7.503159 8.819606 3.878754 4.419403 3.885198 1.513865 2.575373 5.036927 6.246048 2.542966 7.546701 5.850396 5.038232 8.704554 6.314565 0.000000 5.082052 5.575754 4.807624 6.872449 3.809898 2.463877 2.830601 5.162432 4.930641 4.482455 4.452368 4.255772 5.169853 1.396823 2.447799 5.881149 4.517020 6.635907 0.000000 4.224708 6.414644 6.050136 8.154487 4.311385 2.865355 2.450357 4.951410 5.123965 5.331641 5.510338 3.765051 6.411945 2.457514 1.395168 7.159295 5.416629 6.296947 1.430001 0.000000 8.864614 5.007318 4.694194 4.465027 5.283070 5.539950 6.790800 7.481147 6.360206 4.320821 2.821759 7.599212 2.438876 5.059151 7.451569 1.419557 2.442066 8.715082 5.914409 7.068427 0.000000 7.713856 4.712711 4.973050 5.194636 4.468566 4.681152 5.787572 6.433917 5.447706 3.812196 2.446834 6.512280 2.828097 4.427949 6.476779 2.469802 1.410142 7.638640 5.291470 6.257915 1.410420 0.000000 10.411633 5.361863 4.089278 2.987405 6.415859 6.776852 8.189577 8.843348 7.554453 5.129218 3.885074 9.053363 2.578157 6.104093 8.866804 1.518045 4.374946 10.091561 6.985194 8.340530 2.540267 3.849305 0.000000 8.444982 2.884068 1.406352 1.250299 4.312072 4.890926 6.329830 6.710499 5.377245 2.968255 2.533969 7.047170 1.498184 4.493746 7.208706 2.522035 3.828999 7.924087 5.651035 6.925036 3.811257 4.325142 2.968158 0.000000 4.578081 2.572644 5.195178 6.155454 2.150898 3.452376 3.934573 2.179032 1.095279 2.612798 3.924526 3.389588 5.068620 4.685507 5.366913 6.282313 4.350575 2.782876 5.902616 6.192118 6.518772 5.698426 7.573590 5.363903 0.000000 5.869950 3.779408 2.811105 4.742355 2.788485 2.189593 3.464611 4.989430 4.177665 2.756366 2.546245 4.644427 3.079337 1.092801 3.935878 3.977386 3.094545 6.486145 2.158033 3.445025 4.331199 3.965210 5.086501 3.507327 4.875562 0.000000 2.470722 7.018091 7.425278 9.485107 4.669866 3.484406 2.182488 4.121238 4.887590 6.050242 6.584720 2.727002 7.740043 3.937665 1.093814 8.623099 6.393260 5.111893 3.447868 2.171581 8.451700 7.411747 9.943562 8.271752 5.966520 5.029288 0.000000 5.625540 3.808998 4.928661 5.766095 2.737414 3.037039 3.937438 4.322187 3.499596 2.711194 2.174326 4.435666 3.448485 3.397676 4.851780 3.951687 1.094452 5.511538 4.407169 5.041163 3.437032 2.179804 5.469310 4.705411 3.911067 3.402371 5.700096 0.000000 2.854937 6.048804 8.305719 9.582779 4.518333 4.932354 4.246564 2.175694 3.301039 5.701797 6.753897 2.880019 8.117630 6.348623 5.262770 9.171219 6.597886 1.105233 7.034823 6.571711 9.017379 7.835203 10.611733 8.652983 3.543169 7.048858 5.198480 5.678453 0.000000 3.940595 4.954850 7.472893 8.543270 4.075885 4.923097 4.667278 2.165545 2.671673 4.965101 6.223631 3.447110 7.452422 6.340416 5.932589 8.621545 6.386128 1.102136 7.284199 7.114292 8.700052 7.698169 9.960121 7.764683 2.420692 6.826061 6.114823 5.669800 1.789252 0.000000 2.833520 5.904775 7.967872 9.417102 4.537512 4.923060 4.225690 2.173445 3.315141 5.745815 7.036076 2.866006 8.290362 6.308111 5.220410 9.511080 7.209045 1.104982 6.977687 6.517067 9.602203 8.562893 10.861717 8.533075 3.565883 6.997363 5.152367 6.440896 1.773475 1.788754 0.000000 6.149473 6.194083 4.922725 6.930288 4.699185 3.453915 3.925636 6.233224 5.910866 5.134185 4.876433 5.350411 5.332984 2.160158 3.433751 5.867953 4.968274 7.716251 1.095291 2.188432 5.935900 5.516377 6.799694 5.759246 6.832819 2.480614 4.347416 5.042888 8.124217 8.335771 8.054028 0.000000 4.876620 7.486799 6.927592 9.050655 5.406527 3.960378 3.446080 5.923623 6.192120 6.402774 6.501141 4.658235 7.327762 3.442871 2.163202 7.979298 6.348947 7.198584 2.190870 1.095147 7.840180 7.066656 9.093738 7.832267 7.268216 4.339587 2.508496 5.989085 7.408273 8.072663 7.345330 2.514084 0.000000 9.815256 6.071132 5.624519 5.186159 6.356183 6.550198 7.755204 8.507493 7.418778 5.415339 3.917726 8.588980 3.430339 5.995579 8.328193 2.170396 3.433593 9.724633 6.722378 7.867436 1.095976 2.173529 2.720935 4.688365 7.569093 5.276607 9.308281 4.341421 9.971970 9.711190 10.632873 6.634480 8.558992 0.000000 7.904997 5.633958 6.033467 6.274574 5.127676 5.227993 6.144892 6.819095 5.991192 4.686630 3.439800 6.822784 3.923263 5.033388 6.729889 3.457323 2.175709 7.956141 5.730055 6.539556 2.175824 1.095186 4.715722 5.420185 6.282487 4.739666 7.576224 2.513269 8.003855 8.069141 8.917705 5.960637 7.269352 2.502043 0.000000 10.855699 5.297466 4.277278 2.586650 6.727262 7.283735 8.719211 9.104208 7.746860 5.320624 4.254512 9.465335 2.915179 6.757369 9.517956 2.172706 4.892920 10.259686 7.754678 9.094835 3.262938 4.495079 1.103438 2.986684 7.614177 5.736063 10.591574 5.965702 10.825258 10.013065 11.029200 7.648762 9.907120 3.471783 5.384687 0.000000 11.097915 6.325687 5.133060 4.069056 7.224474 7.508830 8.877560 9.613927 8.365769 6.003402 4.646556 9.772858 3.480775 6.787326 9.479377 2.167690 4.856013 10.864770 7.559986 8.894781 2.617044 4.026170 1.102626 4.053689 8.410133 5.815969 10.540082 5.928780 11.308829 10.756447 11.678142 7.303358 9.584777 2.330077 4.694646 1.794762 0.000000 10.543724 5.613002 3.752097 2.903003 6.603484 6.823388 8.236160 9.084160 7.824355 5.378710 4.249217 9.198021 2.895054 5.988098 8.810796 2.185734 4.900121 10.394926 6.759112 8.165968 3.297782 4.518652 1.105625 2.893794 7.923917 4.919693 9.901336 5.977294 10.978679 10.321582 11.083828 6.448415 8.858240 3.521929 5.416157 1.767025 1.787618 0.000000 8.272737 3.361239 0.995268 2.404298 4.551227 4.934535 6.228712 6.722152 5.544777 3.606513 3.823770 6.957169 3.256375 4.502736 6.998652 4.360761 5.190228 7.922070 5.504441 6.695615 5.588763 5.935994 4.667668 1.972523 5.636333 3.654617 8.012751 5.855805 8.802373 7.839420 8.292641 5.593049 7.543203 6.481264 7.006068 4.698885 5.738124 4.223664 0.000000 C20H15FO3 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 0 307.2106031999998 AuxInfo=1/0/N:23,18,19,20,22,21,14,15,17,9,16,8,6,7,11,5,13,12,10,24,1,2,3,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,24.1/rA:39FO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;;s5s8;s2s5;s10;s1s7s8;s11;s6;s7;s13;s11;s8;s14;s15s19;s16;s17s21;s16;s3s4s13;s9;s14;s15;s17;s18;s18;s18;s19;s20;s21;s22;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4372435 0.1480490 0.1353908 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= 15225 NPrTT= 79155 LenC2= 13166 LenP2D= 41856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.36D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 261 262 262 263 263 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1094.89024873074 -1095.00898259751 -0.118733866775 -1095.07208651533 -0.063103917815 -1094.47562579767 0.596460717659 -1095.25993883582 -0.784313038148 -1095.29259932629 -0.032660490479 -1095.29893549247 -0.006336166177 -1095.29921059689 -0.000275104423 -1095.29926781442 -0.000057217529 -1095.29927539776 -0.000007583333 -1095.29936299862 -0.000087600866 -1095.29937154114 -0.000008542514 -1095.29936376441 0.000007776727 -1095.29937252966 -0.000008765255 -1095.29937288529 -0.000000355627 -1095.29937288841 -0.000000003118 -1095.29937288873 -0.000000000317 -1095.29937288876 -0.000000000036 -1095.29937288873 0.000000000030 -1095.29937288875 -0.000000000016 -1095.29937289 20 1.089988717780e+03 -6.453127302198e+03 2.320034383319e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241012 IEndB= 241012 NGot= 402653184 MDV= 402501983 LenX= 402501983 LenY= 402428642 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652520 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 7.62D+02 1.33D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 2.62D+02 3.17D+00. 117 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 1.02D+00 9.36D-02. 117 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 7.01D-04 2.61D-03. 96 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 1.45D-07 2.48D-05. 18 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 1.33D-11 2.23D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 4.22D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 585 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.702 -7.425 233.552 7.276 -0.211 166.747 585.023 8.447 518.476 43.030 16.093 316.057 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6564.900S 2018-04-20T00:26:13.000+02:00 -24.28528 -18.81009 -18.76852 -18.76044 -10.04242 -9.99829 -9.99822 -9.94135 -9.94079 -9.93917 -9.93847 -9.93771 -9.93765 -9.93028 -9.92723 -9.92598 -9.92590 -9.92453 -9.91977 -9.91939 -9.91848 -9.91580 -9.90451 -9.89719 -1.11288 -1.01613 -0.95534 -0.93696 -0.81645 -0.80520 -0.76976 -0.73394 -0.71893 -0.71262 -0.70607 -0.67594 -0.64642 -0.63686 -0.61216 -0.59457 -0.57550 -0.56687 -0.55524 -0.53629 -0.50657 -0.49100 -0.48456 -0.47234 -0.45346 -0.44861 -0.43755 -0.42329 -0.41927 -0.41379 -0.41160 -0.39941 -0.39710 -0.39048 -0.38604 -0.38113 -0.37410 -0.37097 -0.37026 -0.36434 -0.35541 -0.35465 -0.34833 -0.34459 -0.34130 -0.33799 -0.32805 -0.32352 -0.31813 -0.31279 -0.30819 -0.29503 -0.27423 -0.26238 -0.25006 -0.23921 -0.23492 -0.23145 -0.21392 -0.20312 -0.11081 -0.08600 -0.07274 -0.05674 -0.04223 -0.02532 0.00124 0.03484 0.03743 0.04084 0.08172 0.08912 0.09404 0.09803 0.10185 0.11464 0.11852 0.12342 0.12474 0.13548 0.13936 0.14337 0.14680 0.15021 0.15458 0.15613 0.16472 0.16886 0.17327 0.18598 0.19585 0.19838 0.20290 0.20932 0.21359 0.22874 0.22974 0.23194 0.23586 0.24132 0.24321 0.24949 0.25243 0.25736 0.26007 0.26651 0.26920 0.27918 0.28457 0.29799 0.30381 0.31020 0.31470 0.31870 0.32475 0.32735 0.33955 0.34202 0.34496 0.34914 0.35425 0.36006 0.36250 0.36475 0.36967 0.37529 0.38194 0.38619 0.39309 0.39499 0.39988 0.40364 0.41490 0.41719 0.42749 0.42796 0.43230 0.43673 0.44228 0.44647 0.45853 0.46128 0.46979 0.47564 0.49187 0.49775 0.51662 0.51816 0.53060 0.53630 0.54586 0.54991 0.56250 0.57533 0.58320 0.59382 0.60457 0.60667 0.62013 0.63008 0.63536 0.64211 0.65074 0.66843 0.67971 0.69189 0.70659 0.71938 0.72736 0.74468 0.75600 0.77457 0.79250 0.80023 0.81741 0.83679 0.85261 0.87298 0.87431 0.87971 0.90115 0.90972 0.92276 0.93090 0.93472 0.95479 0.95857 0.96135 0.96801 0.98249 0.99427 1.01108 1.02632 1.04483 1.04993 1.06665 1.06912 1.07324 1.09665 1.09883 1.11540 1.12748 1.13171 1.14985 1.15711 1.16664 1.19129 1.21338 1.21729 1.23831 1.27480 1.28204 1.28677 1.31998 1.37771 1.39070 1.46429 1.49972 1.59213 1.66269 1.77177 1.92607 22.24319 22.38591 22.46141 22.49472 22.55009 22.56216 22.56723 22.58006 22.59700 22.61137 22.62792 22.63228 22.66937 22.67623 22.69312 22.70829 22.71835 22.76790 22.78989 22.79567 41.45179 41.53413 41.56963 52.98238 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 F 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 -0.188795 -0.199906 -0.428931 -0.225612 0.266452 0.268198 0.172445 0.302071 -0.587103 -0.007327 0.227117 -0.015023 0.072417 -0.367838 -0.408550 0.312724 -0.377952 -0.789281 -0.254259 -0.235502 -0.430736 -0.223742 -0.805901 0.062483 0.278117 0.278118 0.268574 0.262434 0.243250 0.228950 0.245906 0.232257 0.234545 0.241318 0.236639 0.271881 0.221237 0.234556 0.384768 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 F O O O C C C C C C C C C C C C C C C C C C C C -0.188795 -0.199906 -0.044163 -0.225612 0.266452 0.268198 0.172445 0.302071 -0.308986 -0.007327 0.227117 -0.015023 0.072417 -0.089720 -0.139976 0.312724 -0.115518 -0.071175 -0.022002 -0.000957 -0.189418 0.012897 -0.078226 0.062483 0.00000 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477.3026 497.1921 517.0996 530.9726 556.3087 572.9160 582.0072 595.6710 628.8156 649.9608 659.3448 685.8072 688.8013 701.7969 739.4772 762.2900 780.5682 780.9917 795.2426 811.0281 824.9726 883.2244 913.8585 920.6608 926.2926 952.7584 970.7364 991.2762 995.7470 998.8239 1006.6525 1011.7508 1032.2387 1047.8095 1049.4825 1073.1776 1084.9154 1103.3411 1155.4058 1164.3895 1180.4785 1182.2066 1220.2569 1247.8768 1260.2681 1265.5434 1295.4926 1308.0221 1367.1062 1370.4306 1375.8005 1402.3818 1406.7656 1413.6206 1420.3984 1431.9851 1449.1546 1454.0566 1462.7715 1463.0395 1474.8701 1480.0436 1511.7007 1538.2558 1576.4131 1583.6456 1592.3609 1606.1314 1634.7758 1652.7836 2990.0213 2991.8609 3068.8766 3074.6740 3099.7426 3101.6660 3130.9366 3135.3981 3146.6118 3148.9319 3152.0321 3165.0484 3170.4591 3178.4578 3521.6660 1.0319 5.9781 6.6739 5.4277 5.5840 5.9471 4.7259 2.9693 1.3500 3.7234 7.5852 6.1559 5.9726 3.1535 3.8261 4.1996 4.2950 5.8734 6.0289 9.2196 4.8835 6.5072 4.2429 3.8353 4.9036 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