Gaussian 09 GINC-KIMIK2069 CBGUSER 000080178 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.2121999999998 0 1 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,16,17,12,8,11,7,9,13,5,4,6,10,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:39OOO1C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s4;s1;s4;s7;s3s4;s5s6;s5s8;s10;s9;s9;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s7;s7;s8;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7948.inp" -scrdir="/scratch/" chk=000080178.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000080178 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 5 7 6 39 10 6 8 10 11 12 11 9 24 25 12 26 14 15 13 27 28 16 17 18 29 19 30 20 31 21 32 22 33 22 34 23 35 23 36 37 38 1.3612 1.4267 1.3629 0.9726 1.2402 1.3758 1.3768 1.4943 1.3949 1.3948 1.395 1.5005 1.0981 1.0983 1.3948 1.0858 1.3904 1.3904 1.454 1.0873 1.0844 1.3951 1.3948 1.3949 1.0865 1.3948 1.0864 1.3948 1.0858 1.3949 1.0868 1.3946 1.0861 1.395 1.0861 1.3946 1.0862 1.3949 1.0861 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 6 8 1 1 11 2 2 4 1 1 1 9 9 24 4 4 12 7 7 14 3 3 4 5 5 6 5 5 8 10 10 16 9 9 18 9 9 19 13 13 20 13 13 21 14 14 22 15 15 22 16 16 23 17 17 23 18 18 19 20 20 21 1 2 4 4 4 5 5 5 6 6 6 7 7 7 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 39 8 10 10 11 12 12 4 11 11 9 24 25 24 25 25 12 26 26 14 15 15 4 13 13 6 27 27 8 28 28 16 17 17 18 29 29 19 30 30 20 31 31 21 32 32 22 33 33 22 34 34 23 35 35 23 36 36 19 37 37 21 38 38 117.072 109.0904 122.7487 119.5367 117.7142 119.986 120.0066 120.0074 122.2541 119.111 118.6347 109.0577 110.7565 110.8921 108.6731 108.2547 109.1428 118.6109 121.6053 119.7838 119.6706 119.6883 120.6411 117.2942 120.28 122.4258 119.9926 119.5281 120.4793 120.0057 124.0899 115.9042 119.9972 120.0116 119.9912 119.6793 120.9586 119.362 119.6779 120.9706 119.3513 120.0016 122.4332 117.5652 120.002 121.4617 118.5363 120.0002 119.9995 120.0002 119.9961 120.0117 119.9923 120.0025 120.0253 119.9722 119.9951 120.0237 119.9812 120.0054 120.0007 119.9939 120.0077 120.0007 119.9916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 5 39 39 8 8 10 10 6 6 10 10 6 6 8 8 1 1 12 12 1 1 11 11 2 2 4 4 1 1 24 24 25 25 4 4 26 26 7 7 15 15 7 7 14 14 3 3 4 4 10 10 17 17 10 10 16 16 9 9 29 29 9 9 30 30 13 13 31 31 13 13 32 32 14 14 33 33 15 15 34 34 16 16 35 35 17 17 36 36 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 5 5 7 7 7 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 9 9 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 11 12 9 24 25 4 11 2 11 2 11 12 26 12 26 3 13 3 13 6 27 6 27 8 28 8 28 5 27 5 27 14 15 14 15 14 15 5 28 5 28 18 29 18 29 19 30 19 30 16 17 16 17 20 31 20 31 21 32 21 32 22 33 22 33 22 34 22 34 23 35 23 35 23 36 23 36 19 37 19 37 18 37 18 37 21 38 21 38 20 38 20 38 -179.909 -0.0131 -178.7004 61.7504 -59.5837 -179.9453 0.1921 -179.837 0.0261 -0.0578 179.8054 -0.0244 179.9633 -179.8074 0.1803 -89.7585 90.2129 90.0318 -89.9968 179.9158 -0.1154 0.0199 179.9887 -179.914 -0.0635 -0.0182 179.8324 179.8442 -0.1243 -0.0233 -179.9918 -89.9729 89.9915 30.8596 -149.176 149.2815 -30.7541 0.0199 -179.8425 -179.9681 0.1695 179.9856 0.1317 0.0216 -179.8324 -179.9802 -0.134 -0.0161 179.83 -179.9783 -0.0109 0.0511 -179.9815 179.9827 -0.0522 0.0153 179.9803 -179.9803 0.0227 -0.0128 179.9901 -0.0196 -179.9652 179.8367 -0.1089 0.0087 179.9605 -179.84 0.1118 -0.0105 179.9846 -179.9772 0.0179 0.0055 -179.9915 -179.9973 0.0057 0.0124 -179.9758 179.9579 -0.0303 -0.0069 179.9813 -179.9587 0.0295 0.0032 -179.9984 -179.9919 0.0066 -0.0007 -179.9992 179.9963 -0.0021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 234 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= 14535 NPrTT= 75222 LenC2= 11497 LenP2D= 36246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.02D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00409 0.00755 0.01340 0.01532 0.01620 0.01899 0.01935 0.02116 0.02147 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02158 0.02159 0.02162 0.02167 0.02169 0.02180 0.02183 0.02188 0.02190 0.02206 0.02210 0.02261 0.02285 0.02348 0.02982 0.04293 0.06640 0.06874 0.11197 0.13809 0.14601 0.15627 0.15949 0.15991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16007 0.16066 0.16208 0.20292 0.21993 0.22000 0.22000 0.22022 0.22098 0.22392 0.23444 0.23545 0.23612 0.24478 0.24923 0.24998 0.25079 0.25715 0.26008 0.30576 0.31713 0.32693 0.33799 0.33883 0.34965 0.35031 0.35174 0.35199 0.35225 0.35240 0.35261 0.35264 0.35268 0.35272 0.35273 0.35295 0.35476 0.36126 0.36782 0.39612 0.42237 0.42298 0.42547 0.42658 0.42779 0.44628 0.45982 0.46249 0.46465 0.46483 0.46489 0.46602 0.46671 0.46748 0.47131 0.48092 0.49273 0.50688 0.52155 0.52866 0.55554 0.86451 RFO step: Lambda=-5.37035415D-07. 1 2 3 0.00100901 0.00000125 0.00000000 0.00000080 0.00000031 0.00000031 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 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 2.64268 2.81928 2.65056 1.87015 2.40819 2.69833 2.68118 2.83864 2.67401 2.68472 2.66368 2.85206 2.09373 2.09361 2.65746 2.06921 2.67813 2.67835 2.83552 2.07189 2.06459 2.68157 2.68444 2.66954 2.07259 2.66919 2.07254 2.66599 2.06918 2.66251 2.06930 2.67296 2.07028 2.67322 2.07026 2.67378 2.07067 2.67646 2.07044 2.07073 2.07137 2.04898 1.93598 2.04436 2.18929 2.04675 2.00501 2.18218 2.09595 2.05836 2.11039 2.11348 1.88062 1.89495 1.89453 1.94532 1.94387 1.90319 2.14448 2.04353 2.09517 2.10308 2.10106 2.07902 2.07381 2.08768 2.12002 2.09690 2.06617 2.11999 2.07036 2.12358 2.08924 2.13309 2.06560 2.08210 2.10355 2.08611 2.09350 2.10358 2.08597 2.09363 2.09938 2.08918 2.09452 2.10181 2.06463 2.11671 2.09436 2.09363 2.09519 2.09438 2.09360 2.09519 2.09618 2.09289 2.09412 2.09401 2.09448 2.09469 2.09148 2.09587 2.09583 2.09267 2.09496 2.09555 3.11503 -0.01620 -3.12535 1.04862 -1.01810 3.07210 -0.02300 -3.05947 0.03554 -0.00053 3.09449 -0.04533 3.09407 -3.11118 0.02822 -2.46083 0.74311 0.59802 -2.48123 3.13415 -0.02399 -0.01725 3.10780 3.13910 0.00005 0.00838 -3.13067 3.08816 -0.03637 -0.00547 -3.12999 -1.58058 1.55338 0.49677 -2.65245 2.62659 -0.52263 0.02393 -3.12015 -3.11541 0.02370 3.13209 -0.00396 -0.00196 -3.13801 -3.13194 0.00370 0.00212 3.13776 -2.64766 0.41914 0.43110 -2.78528 3.06632 -0.05934 0.00020 -3.12546 -3.08635 0.04807 -0.01731 3.11711 0.00156 3.14068 3.13759 -0.00647 -0.00188 -3.14092 -3.13749 0.00665 0.01507 -3.12639 3.14068 -0.00078 0.01909 -3.12839 -3.11512 0.02059 -0.00128 3.13816 -3.14041 -0.00096 0.00144 -3.13800 3.14048 0.00104 -0.01335 3.13290 3.12811 -0.00882 -0.00370 3.13323 -3.13941 -0.00248 0.00004 -0.00012 -0.00003 -0.00003 -0.00022 0.00006 -0.00016 -0.00003 0.00002 -0.00013 -0.00003 0.00001 -0.00001 0.00000 0.00008 -0.00003 -0.00002 -0.00001 0.00006 -0.00001 0.00001 0.00002 -0.00014 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00004 -0.00001 -0.00001 0.00000 -0.00008 0.00000 0.00007 -0.00018 0.00011 0.00001 -0.00009 0.00008 -0.00004 0.00006 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00005 0.00000 0.00001 -0.00002 0.00001 0.00006 -0.00002 -0.00004 -0.00007 0.00000 0.00006 -0.00001 -0.00002 0.00002 -0.00006 0.00002 0.00004 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 0.00008 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00005 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00007 -0.00005 -0.00005 -0.00007 0.00004 -0.00013 -0.00030 0.00004 -0.00009 0.00006 0.00006 -0.00001 -0.00001 0.00006 -0.00002 0.00000 0.00000 0.00005 0.00000 0.00004 -0.00002 -0.00007 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00005 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00017 -0.00011 0.00021 -0.00004 -0.00022 0.00016 -0.00026 0.00010 0.00013 0.00001 -0.00014 0.00003 -0.00002 0.00002 0.00001 -0.00004 -0.00001 -0.00013 0.00014 -0.00001 0.00001 -0.00002 0.00001 -0.00021 0.00026 -0.00007 -0.00005 -0.00002 0.00007 0.00000 -0.00001 0.00001 -0.00017 0.00012 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-0.00008 0.00011 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00006 -0.00001 -0.00011 -0.00002 -0.00002 -0.00001 -0.00013 -0.00001 0.00023 -0.00074 0.00039 -0.00003 -0.00029 0.00032 -0.00017 0.00018 -0.00004 0.00003 0.00012 0.00009 -0.00007 -0.00014 -0.00002 -0.00022 0.00028 -0.00006 0.00005 -0.00007 0.00002 0.00028 -0.00020 -0.00010 -0.00030 -0.00008 0.00037 -0.00003 -0.00014 0.00017 -0.00027 0.00007 0.00015 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00002 -0.00006 0.00007 -0.00001 -0.00006 0.00020 -0.00014 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00003 -0.00007 0.00020 -0.00013 -0.00003 0.00013 -0.00010 0.00000 -0.00001 0.00001 0.00006 -0.00003 -0.00004 -0.00013 0.00024 -0.00006 -0.00006 -0.00016 0.00345 0.00421 0.00141 0.00065 -0.00027 -0.00102 -0.00087 -0.00079 0.00072 0.00080 0.00033 0.00080 -0.00135 -0.00088 -0.00013 -0.00057 -0.00048 -0.00093 -0.00011 -0.00030 0.00028 0.00009 -0.00078 -0.00032 0.00001 0.00047 -0.00130 -0.00121 -0.00117 -0.00108 -0.00135 -0.00126 0.00041 0.00060 0.00034 0.00053 0.00010 0.00000 0.00002 -0.00008 -0.00007 -0.00001 0.00001 0.00008 -0.00025 -0.00107 -0.00071 -0.00153 -0.00055 -0.00042 0.00028 0.00041 0.00052 0.00078 -0.00029 -0.00003 -0.00004 -0.00002 0.00006 0.00008 -0.00002 -0.00001 -0.00009 -0.00008 -0.00015 0.00005 -0.00027 -0.00008 0.00017 0.00010 -0.00011 -0.00017 0.00003 0.00007 0.00001 0.00006 0.00000 -0.00005 -0.00001 -0.00006 0.00002 0.00020 -0.00017 0.00001 -0.00003 -0.00021 0.00004 -0.00014 2.64286 2.81894 2.65047 1.87010 2.40788 2.69856 2.68079 2.83859 2.67405 2.68442 2.66359 2.85209 2.09372 2.09362 2.65764 2.06912 2.67809 2.67833 2.83574 2.07186 2.06459 2.68163 2.68410 2.66953 2.07257 2.66916 2.07252 2.66591 2.06911 2.66262 2.06931 2.67293 2.07026 2.67320 2.07025 2.67384 2.07066 2.67635 2.07042 2.07071 2.07136 2.04885 1.93597 2.04459 2.18855 2.04714 2.00498 2.18189 2.09627 2.05818 2.11057 2.11344 1.88065 1.89507 1.89463 1.94524 1.94373 1.90317 2.14426 2.04381 2.09511 2.10314 2.10099 2.07904 2.07409 2.08747 2.11992 2.09660 2.06609 2.12037 2.07033 2.12344 2.08941 2.13282 2.06568 2.08225 2.10354 2.08614 2.09349 2.10357 2.08599 2.09361 2.09931 2.08925 2.09451 2.10176 2.06483 2.11657 2.09436 2.09365 2.09517 2.09438 2.09363 2.09517 2.09611 2.09309 2.09398 2.09397 2.09461 2.09459 2.09148 2.09587 2.09584 2.09273 2.09493 2.09552 3.11490 -0.01596 -3.12541 1.04856 -1.01825 3.07555 -0.01879 -3.05807 0.03619 -0.00079 3.09346 -0.04619 3.09328 -3.11046 0.02901 -2.46050 0.74391 0.59667 -2.48211 3.13402 -0.02456 -0.01773 3.10687 3.13899 -0.00025 0.00866 -3.13059 3.08737 -0.03669 -0.00546 -3.12952 -1.58188 1.55216 0.49560 -2.65354 2.62525 -0.52389 0.02434 -3.11955 -3.11507 0.02422 3.13219 -0.00396 -0.00195 -3.13810 -3.13201 0.00369 0.00213 3.13784 -2.64792 0.41807 0.43039 -2.78681 3.06577 -0.05976 0.00048 -3.12506 -3.08583 0.04885 -0.01760 3.11709 0.00152 3.14066 3.13765 -0.00640 -0.00190 -3.14093 -3.13758 0.00658 0.01492 -3.12634 3.14041 -0.00085 0.01925 -3.12829 -3.11523 0.02042 -0.00126 3.13823 -3.14039 -0.00091 0.00144 -3.13805 3.14047 0.00098 -0.01333 3.13310 3.12793 -0.00882 -0.00373 3.13302 -3.13937 -0.00262 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000037 0.004474 0.001009 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.944183e-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 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 5 7 6 39 10 6 8 10 11 12 11 9 24 25 12 26 14 15 13 27 28 16 17 18 29 19 30 20 31 21 32 22 33 22 34 23 35 23 36 37 38 1.3984 1.4919 1.4026 0.9896 1.2744 1.4279 1.4188 1.5021 1.415 1.4207 1.4096 1.5092 1.108 1.1079 1.4063 1.095 1.4172 1.4173 1.5005 1.0964 1.0925 1.419 1.4205 1.4127 1.0968 1.4125 1.0967 1.4108 1.095 1.4089 1.095 1.4145 1.0955 1.4146 1.0955 1.4149 1.0958 1.4163 1.0956 1.0958 1.0961 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 = -0.0001|-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 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 5 6 6 6 8 1 1 11 2 2 4 1 1 1 9 9 24 4 4 12 7 7 14 3 3 4 5 5 6 5 5 8 10 10 16 9 9 18 9 9 19 13 13 20 13 13 21 14 14 22 15 15 22 16 16 23 17 17 23 18 18 19 20 20 21 1 2 4 4 4 5 5 5 6 6 6 7 7 7 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 7 39 8 10 10 11 12 12 4 11 11 9 24 25 24 25 25 12 26 26 14 15 15 4 13 13 6 27 27 8 28 28 16 17 17 18 29 29 19 30 30 20 31 31 21 32 32 22 33 33 22 34 34 23 35 35 23 36 36 19 37 37 21 38 38 117.3978 110.9234 117.133 125.4372 117.2702 114.8788 125.0297 120.0889 117.9352 120.9165 121.0935 107.7517 108.5725 108.5487 111.4584 111.3758 109.0447 122.8699 117.0854 120.0445 120.4978 120.3819 119.1189 118.8208 119.6152 121.4684 120.1435 118.3828 121.4667 118.6228 121.6722 119.7048 122.2173 118.3504 119.2955 120.5248 119.5255 119.949 120.526 119.5171 119.956 120.2853 119.7012 120.0072 120.4251 118.2948 121.2788 119.9978 119.9564 120.0457 119.9993 119.9547 120.0458 120.1022 119.9138 119.984 119.9777 120.0047 120.0168 119.833 120.0846 120.0823 119.9009 120.0321 120.0664 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 7 5 5 5 39 39 8 8 10 10 6 6 10 10 6 6 8 8 1 1 12 12 1 1 11 11 2 2 4 4 1 1 24 24 25 25 4 4 26 26 7 7 15 15 7 7 14 14 3 3 4 4 10 10 17 17 10 10 16 16 9 9 29 29 9 9 30 30 13 13 31 31 13 13 32 32 14 14 33 33 15 15 34 34 16 16 35 35 17 17 36 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 5 5 7 7 7 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 9 9 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 11 12 9 24 25 4 11 2 11 2 11 12 26 12 26 3 13 3 13 6 27 6 27 8 28 8 28 5 27 5 27 14 15 14 15 14 15 5 28 5 28 18 29 18 29 19 30 19 30 16 17 16 17 20 31 20 31 21 32 21 32 22 33 22 33 22 34 22 34 23 35 23 35 23 36 23 36 19 37 19 37 18 37 18 37 21 38 21 38 20 38 20 178.478 -0.9281 -179.0693 60.0812 -58.3327 176.0182 -1.3179 -175.2949 2.0362 -0.0301 177.301 -2.5971 177.2771 -178.2575 1.6167 -140.9949 42.5769 34.264 -142.1642 179.5737 -1.3744 -0.9883 178.0636 179.8574 0.003 0.4801 -179.3744 176.9384 -2.0837 -0.3132 -179.3352 -90.5608 89.0019 28.4629 -151.9744 150.4928 -29.9446 1.3709 -178.7717 -178.4996 1.3577 179.4557 -0.2268 -0.1125 -179.7949 -179.447 0.212 0.1217 179.7806 -151.6999 24.0148 24.7005 -159.5849 175.6869 -3.4002 0.0114 -179.0757 -176.8348 2.7544 -0.9918 178.5974 0.0893 179.948 179.7704 -0.371 -0.1077 -179.9613 -179.7651 0.3812 0.8635 -179.1288 179.9478 -0.0445 1.0936 -179.2435 -178.4832 1.1797 -0.0736 179.8033 -179.9321 -0.0553 0.0827 -179.7941 179.9363 0.0594 -0.7649 179.5022 179.2274 -0.5055 -0.2119 179.5209 -179.8747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2121999999998 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0.81409 0.75942 0.51811 0.93488 0.92703 0.75443 0.05773 0.07899 0.21521 0.51915 0.26763 0.51888 0.26647 0.51880 0.22378 0.51408 0.24156 0.52124 0.21031 0.52029 0.23801 0.52005 0.23644 0.51836 0.22611 0.51416 0.20447 0.52053 0.24577 0.52041 0.24529 0.52034 0.24557 0.52012 0.24268 0.52023 0.24349 0.52028 0.24250 0.49178 0.14536 2.4811 3.7234 0.5628 4.5096 -114.4400 -132.3192 -126.4928 -13.7946 -1.9725 -1.7456 9.9773 -7.9019 -2.0755 -13.7946 -1.9725 -1.7456 2.2461 35.3728 24.5147 28.9125 56.8541 2.7098 -6.0721 -19.4991 20.1413 12.7872 -12574.8553 -1220.7808 -537.9095 -278.3708 258.2295 -101.3424 4.7500 -10.5153 -60.8453 -2497.8855 -2783.4623 -312.9718 129.3839 -31.1209 18.7109 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,16,17,12,8,11,7,9,13,5,4,6,10,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:39OOO1C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s4;s1;s4;s7;s3s4;s5s6;s5s8;s10;s9;s9;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s7;s7;s8;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.816889 0.000000 6.419165 4.080161 0.000000 4.251980 2.425433 2.392918 0.000000 1.398447 3.735798 5.039511 2.857562 0.000000 3.679493 1.402617 3.645298 1.427896 2.447929 0.000000 1.491899 6.165125 7.107806 5.179834 2.470130 4.916481 0.000000 3.749017 3.703084 2.857184 1.418819 2.431063 2.428952 4.309709 0.000000 2.424168 7.226290 8.564436 6.555621 3.730069 6.100461 1.509243 5.786147 0.000000 5.752148 2.955983 1.274358 1.502145 4.356000 2.604344 6.630013 2.494499 8.034693 0.000000 2.371274 2.446586 4.799476 2.470751 1.415024 1.409559 3.739746 2.803800 4.787322 3.881702 0.000000 2.500964 4.236345 4.234404 2.481207 1.420691 2.835209 2.904992 1.406265 4.389337 3.816946 2.456902 0.000000 6.707454 3.016213 2.401112 2.619384 5.353201 3.239068 7.721119 3.794083 9.061183 1.500492 4.612474 5.026697 0.000000 3.277860 7.911924 9.449936 7.343166 4.562786 6.838857 2.541124 6.619286 1.417207 8.820417 5.520112 5.252495 9.714982 0.000000 3.262012 7.839470 9.234006 7.316606 4.538124 6.796608 2.539754 6.594878 1.417322 8.777688 5.476581 5.236290 9.866302 2.443804 0.000000 6.612683 2.979107 3.652987 3.088164 5.367868 3.315017 7.700779 4.244760 8.945486 2.556450 4.530123 5.258680 1.419026 9.411654 9.863503 0.000000 8.034567 4.054857 2.850783 3.868290 6.669738 4.495275 9.039751 4.985692 10.393633 2.508740 5.899534 6.288932 1.420544 11.098001 11.136868 2.450365 0.000000 4.504432 9.052706 10.806822 8.668329 5.852674 8.066094 3.840648 7.993994 2.457192 10.157755 6.702540 6.623382 11.022843 1.412660 2.824496 10.678534 12.403778 0.000000 4.492688 8.989097 10.617989 8.645584 5.833226 8.030009 3.839595 7.973567 2.457146 10.120391 6.666439 6.610334 11.156437 2.824488 1.412474 11.079278 12.438393 2.447990 0.000000 7.859398 3.990353 4.812808 4.492223 6.676736 4.591050 8.987347 5.649181 10.173968 3.842848 5.755945 6.640045 2.454204 10.546398 11.113979 1.410781 2.825659 11.770412 12.282180 0.000000 9.084009 4.836409 4.238583 5.058329 7.758473 5.497958 10.155719 6.225745 11.464550 3.811373 6.879486 7.481855 2.455644 12.072666 12.253022 2.828567 1.408941 13.351872 13.515210 2.450689 0.000000 5.003407 9.544744 11.338678 9.252035 6.394500 8.600085 4.348883 8.592397 2.839668 10.749316 7.207290 7.208266 11.687980 2.448341 2.448316 11.453379 13.026808 1.414472 1.414607 12.586706 14.028717 0.000000 9.009770 4.812224 5.051040 5.312687 7.764239 5.540184 10.135152 6.505660 11.368286 4.334408 6.821137 7.634784 2.836102 11.825083 12.245681 2.448374 2.446478 13.064279 13.446578 1.414902 1.416323 13.828986 0.000000 2.122800 6.407648 7.038462 5.177031 2.745079 5.100376 1.107955 4.186644 2.174587 6.567321 4.067440 2.838180 7.615979 2.697667 3.421743 7.520266 8.962501 4.089730 4.600361 8.782234 10.044639 4.867417 9.967057 0.000000 2.122446 6.361549 6.833692 5.163548 2.732195 5.077060 1.107892 4.167871 2.173506 6.537977 4.043834 2.825570 7.772962 3.417209 2.699911 7.952005 9.012418 4.596132 4.089993 9.300851 10.219854 4.865083 10.351311 1.804458 0.000000 4.660992 4.569255 2.543692 2.150994 3.429351 3.411419 4.980283 1.094981 6.487638 2.630636 3.898329 2.172204 3.981074 7.321614 7.293851 4.609911 5.003233 8.714387 8.690857 5.969828 6.281968 9.324701 6.693393 4.733565 4.707198 0.000000 2.542919 2.716075 5.763903 3.471454 2.163180 2.191434 4.031610 3.899663 4.773899 4.789570 1.096395 3.438890 5.338038 5.412360 5.349742 5.108303 6.578146 6.440928 6.388068 6.189598 7.440779 6.875702 7.274833 4.501856 4.467831 4.994077 0.000000 2.805319 5.328319 4.880684 3.459426 2.200438 3.927513 2.608212 2.166532 4.105164 4.660754 3.456955 1.092532 5.924638 4.974165 4.971639 6.185245 7.147333 6.349757 6.347624 7.557953 8.364465 6.937395 8.545737 2.353455 2.350000 2.495977 4.351559 0.000000 3.371022 7.731859 9.190962 7.078731 4.469010 6.645096 2.745561 6.358125 2.177929 8.515120 5.414448 5.061967 9.325074 1.096768 3.437431 8.919931 10.731639 2.178411 3.921249 10.004271 11.647306 3.441935 11.320805 2.487529 3.744027 7.027319 5.393143 4.796182 0.000000 3.343299 7.599269 8.792050 7.029414 4.423874 6.567314 2.743101 6.312649 2.177921 8.436026 5.335003 5.031805 9.602977 3.437331 1.096743 9.748683 10.802678 3.921231 2.178299 11.042020 11.977038 3.441955 12.089035 3.749748 2.493887 6.975613 5.280631 4.791335 4.342703 0.000000 5.746535 2.753785 3.979357 2.760331 4.579515 2.802867 6.828680 3.777772 8.026655 2.780569 3.803182 4.579993 2.179979 8.411522 9.008420 1.094965 3.442887 9.668383 10.192585 2.175854 3.923515 10.493007 3.440510 6.608658 7.181698 4.297737 4.369980 5.500902 7.883299 8.978808 0.000000 8.341569 4.570227 2.536022 4.128525 6.960125 4.900609 9.269782 5.111507 10.657928 2.676503 6.288502 6.460736 2.166032 11.470210 11.315892 3.432868 1.095025 12.787912 12.649214 3.920263 2.187755 13.334884 3.447698 9.239617 9.111291 4.989459 7.022788 7.253869 11.170463 10.886909 4.334127 0.000000 5.321385 9.704748 11.544401 9.369658 6.620510 8.755472 4.717137 8.722820 3.447995 10.843441 7.416076 7.383833 11.624860 2.177478 3.920036 11.170953 13.026220 1.095544 3.441530 12.191521 13.908464 2.180069 13.526745 4.790355 5.547129 9.435103 7.124959 7.116138 2.507254 5.016772 10.125502 13.474141 0.000000 5.303728 9.599151 11.228890 9.332273 6.589965 8.696363 4.715637 8.689575 3.447948 10.781229 7.358053 7.363061 11.849068 3.920018 2.177285 11.843863 13.084727 3.441500 1.095533 13.057428 14.185910 2.180183 14.176541 5.552416 4.791904 9.396509 7.039912 7.112792 5.016779 2.507140 11.000802 13.239581 4.347983 0.000000 8.065077 4.482459 5.768598 5.149421 6.996756 5.075806 9.205429 6.240406 10.301152 4.727766 6.069865 7.082064 3.446025 10.532993 11.300856 2.175502 3.921341 11.703566 12.400075 1.095752 3.443812 12.587781 2.179966 8.954946 9.637765 6.634680 6.385585 7.984489 9.927767 11.329037 2.504830 5.015840 12.034608 13.215537 0.000000 10.091353 5.770140 4.905583 6.008604 8.754592 6.478300 11.154229 7.148533 12.475711 4.682444 7.873783 8.441227 3.447750 13.122038 13.224676 3.924190 2.174721 14.402938 14.496432 3.443724 1.095629 15.050107 2.181497 11.062380 11.167288 7.129715 8.425015 9.303596 12.715636 12.902932 5.019142 2.525480 14.977599 15.136967 4.349403 0.000000 6.061868 10.509175 12.417512 10.313713 7.457890 9.616167 5.444664 9.680773 3.935447 11.813154 8.214232 8.300029 12.726855 3.441647 3.441576 12.460160 14.065186 2.180683 2.180780 13.563034 15.045570 1.095781 14.815835 5.943002 5.940483 10.419932 7.813782 8.031587 4.347484 4.347468 11.491802 14.385253 2.512290 2.512384 13.527403 16.068344 0.000000 9.972997 5.735309 6.120350 6.386611 8.764065 6.542550 11.121220 7.578013 12.318729 5.430321 7.783876 8.680937 3.932223 12.715909 13.213102 3.441092 3.439618 13.927374 14.383278 2.180789 2.182438 14.718886 1.096122 10.937159 11.380361 7.765500 8.164699 9.591431 12.181208 13.087534 4.345300 4.356777 14.344032 15.122033 2.511120 2.513578 15.685457 0.000000 4.751811 0.989643 5.041025 3.263893 3.903039 1.984479 6.192330 4.408738 7.082986 3.938112 2.496680 4.690080 3.955808 7.720367 7.620257 3.749205 4.935271 8.758399 8.669880 4.593388 5.591691 9.194310 5.446673 6.538999 6.473114 5.361170 2.339292 5.769737 7.603210 7.421254 3.425502 5.466836 9.392943 9.245919 4.922508 6.496701 10.106243 6.275623 0.000000 0.9005749 0.0822121 0.0792285 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= 245 245 245 245 245 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 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= 14535 NPrTT= 75222 LenC2= 11319 LenP2D= 35513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.88D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 246 246 246 246 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -995.704833980939 -995.827359508645 -0.122525527706 -995.940793996876 -0.113434488231 -993.667693975815 2.273100021061 -995.773871300451 -2.106177324636 -996.041837571822 -0.267966271370 -996.055130303324 -0.013292731502 -996.058191179196 -0.003060875872 -996.058464753436 -0.000273574240 -996.058473418669 -0.000008665233 -996.058643897563 -0.000170478894 -996.058655675523 -0.000011777960 -996.058651809437 0.000003866086 -996.058657016088 -0.000005206651 -996.058657189048 -0.000000172960 -996.058657197083 -0.000000008035 -996.058657197171 -0.000000000088 -996.058657197187 -0.000000000015 -996.058657197186 0.000000000001 -996.058657197 19 9.927696624697e+02 -5.673840062753e+03 2.009144077620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 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. 9.76127045e-01 1.46491482e+00 2.21404993e-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 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 0.014591709 -0.005680721 0.032574140 -0.029921265 -0.005568772 0.005941963 -0.014584788 -0.041080533 -0.014641536 -0.047916192 0.006195855 -0.007188574 -0.008020766 0.001475349 -0.010951487 0.033872965 0.004110441 0.004320841 0.020407801 0.006592645 -0.014392869 0.015611284 0.003945119 -0.004501004 -0.021340122 -0.001912498 -0.003444582 0.011245560 -0.003853533 0.005974753 0.012416380 -0.000771442 0.009440660 -0.007485022 0.004290548 -0.025058326 0.008748452 0.006409521 0.001754159 0.001935900 0.011745898 0.003720942 0.005582939 -0.011037121 -0.002371983 0.005557917 0.015573637 0.005036755 -0.018432614 -0.005954786 -0.003821853 0.003688842 0.011398956 0.004731251 0.007406470 -0.010236413 -0.000997603 0.003674457 0.009942801 0.003132394 -0.008247490 -0.005642398 -0.002435717 0.012318471 0.000869186 0.003300325 -0.008136117 0.011098539 0.002098231 -0.005961812 0.005043115 -0.003155417 -0.004688488 -0.004346411 -0.005407699 -0.004393793 0.000477050 -0.003725710 0.005110653 -0.000657937 0.005504222 0.006768359 0.001226780 -0.000816687 -0.005594531 0.004011686 -0.000015214 -0.004184717 -0.005012779 -0.002427191 0.007463938 -0.003923229 -0.000313159 0.004182566 -0.006636994 -0.001176259 0.002459680 0.005719222 0.002237001 0.004150405 -0.005025485 -0.000636854 0.001824276 0.005915253 0.001831397 -0.006210320 -0.001377227 -0.001000906 0.006508745 0.000627648 0.001610907 -0.004607328 0.005116925 0.000884461 0.004197597 -0.003067896 0.014386228 0.047916192 0.010829150 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -996.088029940174 -996.088944364284 -0.000914424110 -996.088919560282 0.000024804002 -996.088953227181 -0.000033666899 -996.089039816139 -0.000086588959 -996.089038813122 0.000001003017 -996.089040938267 -0.000002125144 -996.089043952410 -0.000003014144 -996.089044769253 -0.000000816843 -996.089044775004 -0.000000005751 -996.089044775164 -0.000000000160 -996.089044775243 -0.000000000079 -996.089044775232 0.000000000011 -996.089044775 13 9.910917834663e+02 -5.611503734386e+03 1.979100826140e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 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. (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 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 -18.802503 -18.801910 -18.741106 -9.984625 -9.980468 -9.980013 -9.968427 -9.927776 -9.918517 -9.918442 -9.918236 -9.917651 -9.917583 -9.917468 -9.916170 -9.914556 -9.911902 -9.911662 -9.909937 -9.908088 -9.906443 -9.905398 -9.903309 -0.982336 -0.976768 -0.934555 -0.792554 -0.783735 -0.775481 -0.722251 -0.696788 -0.687598 -0.685907 -0.677635 -0.673405 -0.636177 -0.584391 -0.579273 -0.558515 -0.552048 -0.542668 -0.536446 -0.509924 -0.499825 -0.478026 -0.466371 -0.460014 -0.439826 -0.438791 -0.427722 -0.418325 -0.402567 -0.393891 -0.393192 -0.388082 -0.384295 -0.383408 -0.376876 -0.371777 -0.361432 -0.355971 -0.344157 -0.335859 -0.333648 -0.324236 -0.320076 -0.315264 -0.311112 -0.309048 -0.304514 -0.296355 -0.290901 -0.271883 -0.237424 -0.236967 -0.225844 -0.223804 -0.215293 -0.204586 -0.191122 -0.090852 -0.057932 -0.049064 -0.043911 -0.035192 -0.032505 0.011723 0.025678 0.046754 0.077217 0.079909 0.092869 0.095484 0.102369 0.106110 0.114837 0.121871 0.129211 0.130128 0.132977 0.139401 0.142053 0.144094 0.149951 0.154459 0.157612 0.161527 0.169809 0.176985 0.186490 0.204554 0.209628 0.212207 0.216582 0.220638 0.226663 0.232320 0.240562 0.247299 0.255357 0.260306 0.270515 0.273550 0.276780 0.282518 0.284205 0.289187 0.292301 0.301379 0.306780 0.318841 0.322224 0.326167 0.330906 0.333618 0.338214 0.340738 0.348029 0.351305 0.355673 0.359560 0.365602 0.369430 0.373734 0.374667 0.381330 0.383317 0.389685 0.394269 0.394531 0.397126 0.402538 0.408450 0.410602 0.413983 0.418752 0.422930 0.429423 0.431756 0.432583 0.440197 0.457185 0.460182 0.467062 0.470744 0.476511 0.486261 0.492678 0.509617 0.521084 0.525011 0.530371 0.555144 0.564302 0.583141 0.598867 0.602047 0.605802 0.611056 0.615223 0.621096 0.631857 0.645809 0.653075 0.654731 0.663617 0.678842 0.681376 0.720939 0.721807 0.741495 0.765069 0.776791 0.786300 0.805702 0.819695 0.837050 0.843888 0.866454 0.879916 0.882407 0.898750 0.905589 0.914670 0.915204 0.921253 0.938040 0.960355 0.962677 0.975388 0.985839 1.005001 1.020954 1.026289 1.051430 1.073847 1.081095 1.086282 1.091279 1.111940 1.131160 1.140604 1.153785 1.156432 1.175690 1.195840 1.242697 1.245565 1.268518 1.291521 1.304507 1.338841 1.360657 1.443258 1.484871 1.494571 1.672755 1.731608 1.804477 22.250194 22.319381 22.408451 22.508642 22.517150 22.541474 22.549441 22.557404 22.569734 22.594907 22.611232 22.652107 22.656042 22.665023 22.679614 22.687220 22.712565 22.767334 22.776069 22.782608 41.517145 41.555120 41.560324 29.115972 29.116483 29.117250 15.956052 15.955195 15.956720 15.957703 15.954625 15.956308 15.954604 15.954963 15.954168 15.956099 15.956063 15.952891 15.953009 15.954083 15.953529 15.956155 15.954329 15.955770 15.955708 15.954540 2.567241 2.531566 2.597834 1.519191 1.596480 1.509001 1.618058 1.694901 1.693072 1.607205 1.705590 1.641397 1.674483 1.630969 1.719823 1.429252 1.593592 1.502044 1.544812 1.455181 1.570861 1.118330 1.140509 1.596107 1.204751 1.451724 1.467269 1.420045 1.392274 1.367897 1.353924 1.288580 1.328379 1.304105 1.335814 1.300282 1.439540 1.621735 1.804856 1.477123 1.064177 1.552749 1.680792 1.714841 1.576372 1.375650 1.542909 1.478250 2.050046 1.605067 1.135588 1.219787 1.162981 1.369057 1.675979 1.796471 2.277160 1.824103 1.536706 1.377763 1.474009 1.470542 1.633232 1.809598 1.468332 2.010115 1.443715 1.316913 1.515554 1.800224 1.254069 1.439284 1.759045 1.132899 1.197919 1.508592 1.203455 1.234107 1.375789 1.283136 1.318618 1.306384 1.668036 1.501885 1.699187 1.921984 1.923884 1.603070 0.878969 1.383377 0.917397 1.230168 1.465846 1.301012 1.478415 1.147946 1.316680 1.635550 1.509674 1.449182 1.492933 1.328395 1.580550 1.437227 1.541727 1.342944 1.299253 1.611261 1.695417 1.375739 1.481640 1.914158 1.646473 1.919633 1.923157 1.484048 1.670059 1.680508 1.672598 1.752746 1.667515 1.792382 1.846237 1.611061 1.942261 1.762398 1.754531 1.731919 1.775980 1.807499 1.845931 1.893479 2.053657 1.978143 2.053910 1.918699 1.939338 2.058570 2.058849 1.748985 1.905184 1.974587 1.887142 1.781696 1.931588 2.274528 2.040040 1.940490 2.489225 1.974181 2.075455 2.364948 2.122959 2.907825 2.381534 2.817393 2.227793 2.721396 3.344337 1.895526 1.862565 2.301182 1.971967 2.378597 2.463956 2.836233 2.820143 2.471558 2.400321 2.547426 2.461542 2.498802 2.566823 2.738437 2.718959 2.708840 2.691535 2.851823 2.873812 2.887948 2.927832 2.867477 2.746509 2.659153 2.798682 2.994973 2.953475 2.892723 2.982731 3.061967 2.919384 3.053358 2.968553 2.909454 2.774262 2.640776 2.887536 2.736893 2.770194 2.544203 2.873538 2.911212 2.633845 2.809018 2.717230 2.708828 2.662318 2.907012 2.720900 2.761599 2.926726 2.966123 2.903947 5.188625 5.098064 5.371383 57.411499 57.407248 57.405633 57.409313 57.412500 57.406563 57.406575 57.406308 57.406139 57.400292 57.403446 57.387037 57.395073 57.398283 57.391118 57.394824 57.395960 57.381408 57.380536 57.385318 105.845270 105.843269 105.842231 9.910917834663D+02 PT5644.500S 2017-06-12T02:04:35.000+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 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 -0.227910 -0.403513 -0.189197 0.179615 0.408971 0.226974 -0.474361 -0.371156 0.490535 -0.015444 -0.605552 -0.397374 0.338606 -0.409870 -0.410012 -0.342553 -0.364836 -0.235549 -0.235203 -0.252849 -0.233577 -0.237277 -0.234304 0.213215 0.214645 0.257413 0.244354 0.268453 0.241704 0.243506 0.255524 0.281362 0.233707 0.234301 0.234084 0.237198 0.236283 0.237219 0.362865 0.00000 -9.98001 -9.96843 -9.92778 -9.91852 -9.91844 -9.91824 -9.91765 -9.91758 -9.91747 -9.91617 -9.91456 -9.91190 -9.91166 -9.90994 -9.90809 -9.90644 -9.90540 -9.90331 -0.98234 -0.97677 -0.93455 -0.79255 -0.78373 -0.77548 -0.72225 -0.69679 -0.68760 -0.68591 -0.67764 -0.67340 -0.63618 -0.58439 -0.57927 -0.55851 -0.55205 -0.54267 -0.53645 -0.50992 -0.49982 -0.47803 -0.46637 -0.46001 -0.43983 -0.43879 -0.42772 -0.41832 -0.40257 -0.39389 -0.39319 -0.38808 -0.38430 -0.38341 -0.37688 -0.37178 -0.36143 -0.35597 -0.34416 -0.33586 -0.33365 -0.32424 -0.32008 -0.31526 -0.31111 -0.30905 -0.30451 -0.29635 -0.29090 -0.27188 -0.23742 -0.23697 -0.22584 -0.22380 -0.21529 -0.20459 -0.19112 -0.09085 -0.05793 -0.04906 -0.04391 -0.03519 -0.03250 0.01172 0.02568 0.04675 0.07722 0.07991 0.09287 0.09548 0.10237 0.10611 0.11484 0.12187 0.12921 0.13013 0.13298 0.13940 0.14205 0.14409 0.14995 0.15446 0.15761 0.16153 0.16981 0.17699 0.18649 0.20455 0.20963 0.21221 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 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 C 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13238 0.85928 0.94921 0.90845 0.97419 1.29796 1.14405 0.18711 0.46202 0.34419 1.13231 0.85941 0.94889 0.90308 1.16741 1.30923 0.97765 0.40376 0.52544 0.20000 1.13255 0.85915 0.97462 0.87829 1.32763 1.01123 1.02134 0.44027 0.30631 0.28148 1.17426 0.81390 0.74438 0.45977 0.90325 0.83510 0.89528 -0.06859 0.25476 -0.17891 1.17449 0.81397 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0.79202 0.05131 0.21040 0.19357 1.17442 0.81415 0.75615 0.51857 0.88922 0.93546 0.77873 0.04528 0.11077 0.20387 1.17442 0.81415 0.75621 0.51857 0.89275 0.93072 0.77992 0.06834 0.07834 0.21315 1.17440 0.81414 0.75453 0.52213 0.90739 0.89931 0.80188 -0.03224 0.17673 0.22566 1.17441 0.81414 0.75384 0.53385 0.93288 0.87706 0.79742 0.14553 0.03508 0.17284 1.17443 0.81416 0.75722 0.53179 0.90894 0.91039 0.77865 0.15941 -0.03063 0.22531 1.17444 0.81414 0.75797 0.53418 0.92279 0.87944 0.79114 0.08012 0.07357 0.20466 0.51364 0.26946 0.51344 0.26824 0.51107 0.22075 0.50826 0.24474 0.51609 0.22848 0.51552 0.24977 0.51539 0.24887 0.51610 0.24155 0.51147 0.21993 0.51566 0.25455 0.51563 0.25434 0.51613 0.25776 0.51589 0.25540 0.51551 0.25239 0.51596 0.25563 0.48269 0.15611 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 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 -0.258848 -0.427186 -0.232879 0.166809 0.383822 0.215253 -0.460749 -0.338246 0.477547 0.015964 -0.562751 -0.380227 0.345438 -0.389368 -0.386531 -0.335883 -0.359454 -0.226611 -0.226570 -0.243936 -0.237044 -0.229675 -0.232450 0.216900 0.218323 0.268179 0.247000 0.255429 0.234713 0.235737 0.242343 0.268593 0.229789 0.230038 0.226112 0.228717 0.232096 0.228409 0.361198 0.00000 1.62445238e+00 8.37156120e-01 9.23401777e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1289 2.1278 2.3471 5.2043 -115.1624 -129.1020 -130.0512 -7.4403 -11.4379 -1.6028 9.6095 -4.3302 -5.2793 -7.4403 -11.4379 -1.6028 48.1293 -19.8179 50.8185 27.0881 17.6240 88.1395 10.8226 -5.7762 26.3418 -4.3905 -13883.5091 -810.6044 -833.6064 79.5136 176.4479 111.0491 -134.3215 -49.2110 -173.7705 -2577.8651 -3025.6207 -310.9775 23.2995 -48.2991 -6.8630 0 -996.0890448 5.204E-9 7.213E-5 7.144426,-3.2193788,-3.9250472,-5.5316659,-8.5037956,-1.191607 C01 [X(C20H16O3)] 1.6244524 0.8371561 0.9234018 @ 0.000146849 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0.000019523 0.000016763 0.000002104 0.000006953 -0.000002350 0.000000100 0.000007961 0.000006476 -0.000001522 -0.000024666 -0.000002047 0.000005629 -0.000021997 -0.000005457 0.000016299 -0.000000123 -0.000003667 -0.000001516 0.000001774 0.000007098 -0.000002296 -0.000022836 -0.000004258 0.000005182 0.000001042 0.000011712 0.000009839 -0.000005597 0.000002176 -0.000002306 0.000000975 -0.000000856 -0.000002955 -0.000019900 0.000078211 -0.000017695 288.2121999999998 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,16,17,12,8,11,7,9,13,5,4,6,10,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:39OOO1C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s4;s1;s4;s7;s3s4;s5s6;s5s8;s10;s9;s9;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s7;s7;s8;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000080178 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C20H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,16,17,12,8,11,7,9,13,5,4,6,10,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:39OOO1C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s4;s1;s4;s7;s3s4;s5s6;s5s8;s10;s9;s9;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s7;s7;s8;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8729.inp" -scrdir="/scratch/" chk=000080178-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 000080178 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000354 0.000083 0.074547 0.027660 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.212984e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1645.2220300529 262 616 262 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 288.2121999999998 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,16,17,12,8,11,7,9,13,5,4,6,10,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:39OOO1C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s4;s1;s4;s7;s3s4;s5s6;s5s8;s10;s9;s9;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s7;s7;s8;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.816888 0.000000 6.419165 4.080161 0.000000 4.251979 2.425433 2.392918 0.000000 1.398446 3.735798 5.039511 2.857562 0.000000 3.679493 1.402616 3.645298 1.427896 2.447929 0.000000 1.491899 6.165125 7.107805 5.179834 2.470130 4.916481 0.000000 3.749017 3.703084 2.857184 1.418819 2.431064 2.428953 4.309710 0.000000 2.424169 7.226290 8.564436 6.555621 3.730069 6.100461 1.509244 5.786147 0.000000 5.752148 2.955984 1.274358 1.502145 4.356000 2.604344 6.630012 2.494499 8.034693 0.000000 2.371274 2.446585 4.799476 2.470750 1.415025 1.409559 3.739746 2.803801 4.787322 3.881702 0.000000 2.500964 4.236345 4.234404 2.481208 1.420691 2.835210 2.904992 1.406266 4.389337 3.816946 2.456903 0.000000 6.707454 3.016214 2.401112 2.619384 5.353202 3.239068 7.721119 3.794083 9.061184 1.500493 4.612474 5.026698 0.000000 3.277861 7.911924 9.449936 7.343167 4.562786 6.838858 2.541124 6.619287 1.417207 8.820418 5.520113 5.252495 9.714983 0.000000 3.262013 7.839469 9.234006 7.316605 4.538124 6.796609 2.539754 6.594878 1.417322 8.777688 5.476581 5.236290 9.866302 2.443804 0.000000 6.612683 2.979108 3.652988 3.088164 5.367868 3.315017 7.700779 4.244760 8.945486 2.556450 4.530123 5.258681 1.419026 9.411654 9.863503 0.000000 8.034567 4.054858 2.850783 3.868290 6.669738 4.495275 9.039751 4.985692 10.393633 2.508740 5.899533 6.288932 1.420544 11.098002 11.136868 2.450365 0.000000 4.504432 9.052705 10.806822 8.668328 5.852674 8.066094 3.840648 7.993995 2.457191 10.157754 6.702540 6.623381 11.022843 1.412659 2.824496 10.678534 12.403778 0.000000 4.492689 8.989096 10.617988 8.645583 5.833226 8.030009 3.839595 7.973568 2.457146 10.120391 6.666440 6.610333 11.156437 2.824488 1.412474 11.079278 12.438393 2.447991 0.000000 7.859398 3.990353 4.812808 4.492224 6.676736 4.591050 8.987347 5.649181 10.173969 3.842849 5.755945 6.640046 2.454204 10.546399 11.113979 1.410781 2.825659 11.770412 12.282180 0.000000 9.084008 4.836410 4.238584 5.058329 7.758473 5.497958 10.155718 6.225745 11.464550 3.811373 6.879486 7.481855 2.455644 12.072666 12.253022 2.828567 1.408941 13.351871 13.515209 2.450688 0.000000 5.003408 9.544744 11.338679 9.252035 6.394500 8.600086 4.348883 8.592398 2.839668 10.749316 7.207290 7.208266 11.687981 2.448341 2.448316 11.453379 13.026808 1.414472 1.414608 12.586706 14.028717 0.000000 9.009770 4.812225 5.051040 5.312687 7.764239 5.540184 10.135152 6.505660 11.368287 4.334408 6.821137 7.634784 2.836101 11.825084 12.245682 2.448374 2.446478 13.064279 13.446578 1.414903 1.416323 13.828987 0.000000 2.122800 6.407648 7.038462 5.177030 2.745079 5.100376 1.107956 4.186644 2.174587 6.567320 4.067441 2.838180 7.615979 2.697668 3.421743 7.520266 8.962501 4.089730 4.600361 8.782234 10.044639 4.867418 9.967057 0.000000 2.122447 6.361549 6.833692 5.163548 2.732196 5.077061 1.107892 4.167872 2.173507 6.537977 4.043835 2.825570 7.772962 3.417210 2.699911 7.952006 9.012418 4.596132 4.089992 9.300852 10.219854 4.865083 10.351312 1.804458 0.000000 4.660991 4.569255 2.543692 2.150995 3.429351 3.411419 4.980283 1.094980 6.487638 2.630636 3.898329 2.172204 3.981075 7.321614 7.293851 4.609911 5.003233 8.714386 8.690857 5.969828 6.281968 9.324701 6.693393 4.733565 4.707198 0.000000 2.542918 2.716074 5.763903 3.471453 2.163180 2.191434 4.031610 3.899663 4.773900 4.789570 1.096395 3.438891 5.338038 5.412360 5.349743 5.108303 6.578146 6.440928 6.388067 6.189598 7.440779 6.875702 7.274833 4.501856 4.467832 4.994077 0.000000 2.805319 5.328319 4.880684 3.459426 2.200438 3.927513 2.608211 2.166532 4.105165 4.660753 3.456955 1.092531 5.924638 4.974166 4.971639 6.185245 7.147332 6.349757 6.347623 7.557953 8.364465 6.937396 8.545736 2.353455 2.350000 2.495976 4.351558 0.000000 3.371023 7.731859 9.190962 7.078731 4.469010 6.645096 2.745561 6.358125 2.177929 8.515119 5.414448 5.061966 9.325075 1.096768 3.437431 8.919931 10.731638 2.178411 3.921250 10.004271 11.647306 3.441935 11.320805 2.487530 3.744027 7.027318 5.393143 4.796182 0.000000 3.343299 7.599268 8.792049 7.029413 4.423874 6.567314 2.743100 6.312649 2.177920 8.436025 5.335004 5.031804 9.602977 3.437331 1.096743 9.748683 10.802678 3.921231 2.178299 11.042020 11.977038 3.441955 12.089035 3.749748 2.493886 6.975613 5.280631 4.791334 4.342703 0.000000 5.746535 2.753785 3.979357 2.760331 4.579514 2.802867 6.828680 3.777771 8.026655 2.780569 3.803181 4.579993 2.179980 8.411522 9.008419 1.094965 3.442887 9.668383 10.192585 2.175855 3.923515 10.493007 3.440510 6.608658 7.181699 4.297737 4.369980 5.500901 7.883299 8.978808 0.000000 8.341568 4.570226 2.536022 4.128525 6.960124 4.900608 9.269782 5.111506 10.657928 2.676503 6.288501 6.460736 2.166031 11.470210 11.315891 3.432868 1.095024 12.787912 12.649213 3.920262 2.187755 13.334884 3.447698 9.239617 9.111291 4.989459 7.022788 7.253868 11.170462 10.886909 4.334126 0.000000 5.321385 9.704747 11.544400 9.369657 6.620509 8.755472 4.717137 8.722820 3.447994 10.843441 7.416076 7.383832 11.624860 2.177477 3.920035 11.170952 13.026220 1.095543 3.441530 12.191521 13.908463 2.180068 13.526745 4.790354 5.547129 9.435102 7.124958 7.116137 2.507254 5.016771 10.125502 13.474140 0.000000 5.303729 9.599151 11.228890 9.332273 6.589965 8.696363 4.715637 8.689576 3.447948 10.781229 7.358054 7.363061 11.849068 3.920018 2.177285 11.843864 13.084727 3.441501 1.095533 13.057429 14.185911 2.180184 14.176542 5.552416 4.791904 9.396509 7.039913 7.112792 5.016780 2.507141 11.000802 13.239581 4.347984 0.000000 8.065077 4.482459 5.768598 5.149421 6.996756 5.075805 9.205429 6.240405 10.301152 4.727766 6.069864 7.082065 3.446024 10.532994 11.300856 2.175502 3.921341 11.703566 12.400075 1.095751 3.443811 12.587782 2.179966 8.954946 9.637765 6.634679 6.385585 7.984488 9.927767 11.329037 2.504831 5.015839 12.034608 13.215538 0.000000 10.091353 5.770141 4.905584 6.008604 8.754592 6.478300 11.154229 7.148533 12.475712 4.682444 7.873783 8.441228 3.447750 13.122039 13.224677 3.924191 2.174722 14.402938 14.496431 3.443724 1.095630 15.050108 2.181497 11.062380 11.167289 7.129716 8.425015 9.303596 12.715636 12.902932 5.019143 2.525480 14.977599 15.136967 4.349403 0.000000 6.061869 10.509174 12.417512 10.313713 7.457890 9.616167 5.444664 9.680773 3.935446 11.813154 8.214233 8.300029 12.726855 3.441647 3.441576 12.460160 14.065186 2.180684 2.180781 13.563034 15.045570 1.095781 14.815836 5.943002 5.940483 10.419932 7.813782 8.031587 4.347484 4.347468 11.491802 14.385253 2.512290 2.512385 13.527403 16.068345 0.000000 9.972996 5.735309 6.120350 6.386612 8.764065 6.542550 11.121220 7.578013 12.318730 5.430322 7.783876 8.680938 3.932223 12.715910 13.213102 3.441092 3.439619 13.927374 14.383278 2.180790 2.182438 14.718887 1.096122 10.937159 11.380362 7.765500 8.164700 9.591431 12.181208 13.087534 4.345300 4.356777 14.344032 15.122034 2.511120 2.513579 15.685457 0.000000 4.751811 0.989643 5.041025 3.263893 3.903039 1.984479 6.192330 4.408738 7.082986 3.938113 2.496680 4.690080 3.955808 7.720367 7.620257 3.749206 4.935271 8.758398 8.669879 4.593389 5.591691 9.194310 5.446673 6.538998 6.473114 5.361170 2.339292 5.769737 7.603210 7.421253 3.425503 5.466835 9.392943 9.245919 4.922508 6.496701 10.106243 6.275623 0.000000 C20H16O3 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 0 288.2121999999998 AuxInfo=1/0/N:22,23,18,19,20,21,14,15,16,17,12,8,11,7,9,13,5,4,6,10,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:39OOO1C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s2s4;s1;s4;s7;s3s4;s5s6;s5s8;s10;s9;s9;s13;s13;s14;s15;s16;s17;s18s19;s20s21;s7;s7;s8;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9005747 0.0822121 0.0792285 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= 14535 NPrTT= 75222 LenC2= 11319 LenP2D= 35513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.88D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 243 243 244 245 245 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -995.754868179834 -995.759434530896 -0.004566351063 -995.938366903099 -0.178932372203 -995.252785826551 0.685581076548 -996.037439973414 -0.784654146863 -996.084939670639 -0.047499697224 -996.088519933894 -0.003580263256 -996.088784961648 -0.000265027754 -996.088896922284 -0.000111960636 -996.088910486953 -0.000013564669 -996.089023330450 -0.000112843496 -996.089027052127 -0.000003721677 -996.089023748519 0.000003303608 -996.089028196590 -0.000004448071 -996.089028364808 -0.000000168217 -996.089028367154 -0.000000002346 -996.089028367330 -0.000000000176 -996.089028367363 -0.000000000033 -996.089028367361 0.000000000001 -996.089028367 19 9.910918306704e+02 -5.611503559857e+03 1.979100670766e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228136 IEndB= 228136 NGot= 402653184 MDV= 402510595 LenX= 402510595 LenY= 402441510 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= 402652528 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= 650000000 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= 1.46D-14 1.00D-09 XBig12= 7.54D+02 1.26D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.80D+02 3.05D+00. 117 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 5.47D-01 5.95D-02. 117 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 2.77D-04 1.06D-03. 94 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 6.33D-08 1.76D-05. 16 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 5.05D-12 3.13D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 2.53D-15 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 581 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 378.186 4.540 195.893 -0.388 7.929 144.721 600.744 32.549 437.604 4.210 17.025 276.503 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4258.100S 2017-06-12T02:22:28.000+02:00 -18.80251 -18.80192 -18.74111 -9.98463 -9.98047 -9.98002 -9.96842 -9.92777 -9.91852 -9.91844 -9.91824 -9.91766 -9.91758 -9.91747 -9.91617 -9.91456 -9.91191 -9.91166 -9.90994 -9.90808 -9.90644 -9.90539 -9.90330 -0.98234 -0.97677 -0.93456 -0.79255 -0.78374 -0.77547 -0.72225 -0.69679 -0.68760 -0.68591 -0.67764 -0.67340 -0.63618 -0.58439 -0.57928 -0.55851 -0.55205 -0.54267 -0.53645 -0.50993 -0.49982 -0.47802 -0.46637 -0.46001 -0.43983 -0.43879 -0.42772 -0.41833 -0.40257 -0.39389 -0.39319 -0.38808 -0.38430 -0.38341 -0.37688 -0.37178 -0.36144 -0.35597 -0.34416 -0.33586 -0.33366 -0.32424 -0.32008 -0.31527 -0.31111 -0.30905 -0.30451 -0.29635 -0.29090 -0.27189 -0.23742 -0.23696 -0.22584 -0.22381 -0.21530 -0.20459 -0.19112 -0.09085 -0.05793 -0.04906 -0.04392 -0.03519 -0.03251 0.01172 0.02568 0.04676 0.07721 0.07991 0.09286 0.09548 0.10237 0.10611 0.11483 0.12187 0.12921 0.13013 0.13298 0.13940 0.14205 0.14409 0.14996 0.15446 0.15761 0.16153 0.16981 0.17698 0.18649 0.20455 0.20964 0.21220 0.21660 0.22062 0.22665 0.23230 0.24055 0.24731 0.25535 0.26028 0.27053 0.27356 0.27677 0.28253 0.28419 0.28917 0.29229 0.30135 0.30678 0.31886 0.32224 0.32617 0.33088 0.33362 0.33821 0.34072 0.34803 0.35133 0.35567 0.35955 0.36560 0.36942 0.37374 0.37467 0.38130 0.38332 0.38965 0.39427 0.39451 0.39712 0.40252 0.40845 0.41060 0.41397 0.41875 0.42295 0.42942 0.43174 0.43259 0.44020 0.45719 0.46018 0.46705 0.47073 0.47651 0.48623 0.49266 0.50961 0.52110 0.52498 0.53038 0.55514 0.56430 0.58315 0.59889 0.60205 0.60581 0.61106 0.61523 0.62110 0.63186 0.64586 0.65310 0.65475 0.66364 0.67886 0.68140 0.72094 0.72180 0.74152 0.76503 0.77679 0.78630 0.80569 0.81967 0.83705 0.84389 0.86645 0.87991 0.88240 0.89874 0.90559 0.91467 0.91519 0.92123 0.93803 0.96036 0.96268 0.97539 0.98583 1.00500 1.02095 1.02629 1.05147 1.07383 1.08107 1.08626 1.09127 1.11195 1.13116 1.14059 1.15380 1.15643 1.17566 1.19581 1.24269 1.24556 1.26852 1.29152 1.30450 1.33887 1.36066 1.44325 1.48487 1.49459 1.67275 1.73159 1.80449 22.25019 22.31938 22.40845 22.50865 22.51715 22.54148 22.54944 22.55741 22.56973 22.59491 22.61123 22.65211 22.65605 22.66502 22.67962 22.68722 22.71256 22.76734 22.77607 22.78261 41.51714 41.55512 41.56032 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 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 -0.258860 -0.427176 -0.232856 0.166922 0.383681 0.215104 -0.460607 -0.338318 0.477508 0.015936 -0.562652 -0.380112 0.345399 -0.389373 -0.386524 -0.335699 -0.359551 -0.226558 -0.226614 -0.244025 -0.237029 -0.229704 -0.232461 0.216861 0.218276 0.268213 0.246985 0.255409 0.234751 0.235729 0.242276 0.268640 0.229768 0.230064 0.226145 0.228717 0.232115 0.228406 0.361215 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 O O O C C C C C C C C C C C C C C C C C C C C -0.258860 -0.065961 -0.232856 0.166922 0.383681 0.215104 -0.025471 -0.070105 0.477508 0.015936 -0.315667 -0.124703 0.345399 -0.154622 -0.150795 -0.093423 -0.090911 0.003210 0.003450 -0.017881 -0.008312 0.002411 -0.004055 0.00000 -1.60814802e+00 -1.26646763e+00 -3.90982053e-02 3.78186150e+02 4.53971905e+00 1.95893139e+02 -3.87599871e-01 7.92941075e+00 1.44720826e+02 -6.4151 -0.0005 0.0004 0.0007 1.9393 3.2965 11.1157 15.9542 32.1705 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.9055 15.6010 32.0827 38.0802 58.1608 81.3098 84.7184 114.1601 126.9835 170.2982 199.2370 213.3710 228.1638 275.2358 297.9498 328.3412 340.1216 365.3027 380.6468 402.1775 403.5882 411.8998 452.4816 485.4000 510.3824 527.7983 546.5618 582.8006 613.6955 617.0875 621.0402 628.8069 675.8966 691.3314 698.8995 702.3787 727.3795 740.0847 764.6048 793.3777 817.2576 835.8497 838.8417 853.2087 857.2260 878.5741 916.7162 932.8478 943.2064 955.4966 973.6266 976.8525 977.5852 985.2177 990.3973 991.2106 998.5298 1001.1869 1025.2092 1026.6781 1079.3295 1086.1481 1090.0371 1151.2932 1159.4731 1169.5823 1172.3626 1173.8061 1186.5866 1188.2671 1193.2795 1229.0166 1266.2788 1276.3188 1297.0588 1317.0465 1326.4563 1353.6817 1385.6004 1387.2893 1390.0516 1424.9245 1434.2593 1441.0150 1477.0819 1478.1977 1487.2483 1497.5681 1526.0768 1579.3668 1589.7746 1597.4147 1608.8507 1617.7574 1619.4684 2970.1974 3033.2332 3123.2355 3124.2821 3125.0222 3135.5841 3137.3051 3137.4087 3147.9023 3150.1737 3151.4085 3157.7780 3166.1518 3167.5174 3178.0549 3574.8580 4.0521 5.2903 5.3573 5.1214 4.8156 4.8457 4.6983 7.5013 6.5866 5.6106 5.6318 5.1238 5.8923 5.4439 5.8853 4.2415 2.3942 2.1376 2.0258 2.7918 2.8541 4.2149 3.0546 3.8789 4.0030 7.0762 7.0583 5.9012 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