Gaussian 09 GINC-KIMIK2072 CBGUSER 000133896 EM64L-G09RevD.01 7-Jul-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 264.19079999999985 0 1 AuxInfo=1/0/N:11,10,7,6,14,15,13,18,19,17,12,9,8,21,5,4,20,16,3,2,1/E:(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3/rA:43OOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s7;s8;s8;s9;s9;s1s12;s13;s14;s15;s2s16s17;s3s18s19;s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s17;s18;s19;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21332.inp" -scrdir="/scratch/" chk=000133896.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 000133896 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 16 41 20 42 21 43 5 6 8 22 7 9 23 10 24 25 11 26 27 12 13 14 15 28 29 30 31 32 33 16 34 17 35 18 36 19 37 20 20 38 21 39 21 40 1.3624 0.973 1.3623 0.9725 1.3609 0.9726 1.5741 1.5499 1.5288 1.099 1.5499 1.5289 1.0993 1.5263 1.0958 1.0968 1.5264 1.0952 1.0965 1.3764 1.3766 1.3763 1.3765 1.0946 1.095 1.0938 1.0946 1.0939 1.0949 1.3949 1.0855 1.3948 1.0854 1.3949 1.0855 1.3948 1.0851 1.3948 1.3949 1.0866 1.3949 1.0867 1.3949 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 16 20 21 5 5 5 6 6 8 4 4 4 7 7 9 4 4 4 10 10 24 5 5 5 11 11 26 4 4 12 5 5 14 6 6 6 28 28 29 7 7 7 31 31 32 8 8 16 8 8 17 9 9 18 9 9 19 1 1 12 13 13 20 14 14 21 15 15 21 2 2 16 3 3 18 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 41 42 43 6 8 22 8 22 22 7 9 23 9 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 13 13 14 15 15 28 29 30 29 30 30 31 32 33 32 33 33 16 34 34 17 35 35 18 36 36 19 37 37 12 20 20 20 38 38 21 39 39 21 40 40 16 17 17 18 19 19 108.3146 109.0104 108.914 112.6689 110.9927 107.8863 110.8673 106.5339 107.6162 112.9684 110.9556 107.5542 110.758 106.5188 107.8009 113.7623 109.76 110.7377 107.0612 108.8652 106.3276 113.7388 110.107 110.9041 106.4621 109.0477 106.2215 118.6607 118.638 122.7013 118.6561 118.6173 122.7266 110.9577 109.8841 111.901 107.9311 108.5998 107.421 110.9542 111.7326 109.9615 108.5503 107.972 107.5333 118.6562 121.9895 119.354 118.6481 121.9598 119.3921 118.6334 121.9613 119.4053 118.6322 122.4039 118.9636 119.4618 120.5496 119.9886 119.9912 119.2368 120.7719 120.0094 119.2738 120.7167 120.0092 119.6659 120.3249 120.551 119.4344 120.0145 119.9632 120.0476 119.9892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 41 41 42 42 43 43 6 6 6 8 8 8 22 22 22 5 5 5 8 8 8 22 22 22 5 5 6 6 22 22 4 4 4 9 9 9 23 23 23 4 4 7 7 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 4 4 13 13 4 4 12 12 5 5 15 15 5 5 14 14 8 8 34 34 8 8 35 35 9 9 36 36 9 9 37 37 1 1 12 12 13 13 38 38 14 14 39 39 15 15 40 40 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 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 16 16 20 20 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 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 20 20 20 20 21 21 21 21 21 21 21 21 12 20 16 17 18 19 7 9 23 7 9 23 7 9 23 10 24 25 10 24 25 10 24 25 12 13 12 13 12 13 11 26 27 11 26 27 11 26 27 14 15 14 15 14 15 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 16 34 16 34 17 35 17 35 18 36 18 36 19 37 19 37 1 20 1 20 20 38 20 38 21 39 21 39 21 40 21 40 2 17 2 17 2 16 2 16 3 19 3 19 3 18 3 18 179.9799 0.026 179.9929 0.0108 -0.0352 -179.9898 -178.0324 56.9017 -60.7763 -53.0212 -178.0871 64.2349 64.6537 -60.4121 -178.0902 -178.2975 -58.3779 58.7145 56.6228 176.5424 -66.3652 -60.1862 59.7334 176.8258 -62.1751 117.8739 63.8443 -116.1068 179.9857 0.0347 173.8627 54.4785 -62.7969 -60.9644 179.6514 62.376 55.9987 -63.3855 179.3391 -117.774 62.2748 115.925 -64.0262 -0.2463 179.8025 54.6475 173.9298 -66.8256 -66.7867 52.4957 171.7402 178.6543 -62.0634 57.1811 -55.376 65.9146 -174.7568 66.0605 -172.6489 -53.3203 -179.7228 -58.4322 60.8964 -179.9573 -0.1288 -0.0084 179.8201 179.9492 -0.0447 0.0003 -179.9937 -179.9613 0.0599 -0.0123 -179.991 179.9639 0.16 0.0148 -179.789 -179.9451 0.0091 0.2218 -179.8241 0.0071 179.9892 -179.9988 -0.0166 0.005 -179.9817 179.9843 -0.0024 -0.0101 -179.9711 179.8007 -0.1604 -0.0302 179.9518 -179.9838 -0.0019 179.9758 -0.0063 -0.006 -179.9882 -179.9554 -0.0008 0.0311 179.9857 179.9579 0.0034 -0.0813 179.9642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 73660 LenC2= 12744 LenP2D= 40687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.03D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00231 0.00283 0.00383 0.00404 0.00422 0.00441 0.01561 0.01706 0.02156 0.02157 0.02157 0.02157 0.02158 0.02161 0.02164 0.02166 0.02188 0.02190 0.02207 0.02207 0.02215 0.02272 0.02273 0.02292 0.02295 0.02364 0.02371 0.03397 0.03436 0.03607 0.03700 0.04752 0.04774 0.04785 0.05222 0.05461 0.05503 0.05578 0.05586 0.05660 0.05884 0.08389 0.08514 0.12296 0.12314 0.14597 0.15593 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16099 0.16238 0.17153 0.17411 0.17658 0.18457 0.20714 0.21703 0.22009 0.22026 0.22824 0.23615 0.23873 0.24358 0.24460 0.24850 0.24934 0.25004 0.25211 0.25622 0.25849 0.27546 0.28448 0.29342 0.29750 0.30078 0.30264 0.33747 0.33799 0.34042 0.34084 0.34191 0.34240 0.34249 0.34283 0.34292 0.34364 0.34394 0.34617 0.35180 0.35201 0.35277 0.35280 0.35347 0.35352 0.35402 0.42310 0.42455 0.42711 0.43567 0.44553 0.45939 0.46488 0.46644 0.48494 0.48624 0.49406 0.50004 0.52242 0.52643 0.52820 0.52853 0.53066 0.53888 RFO step: Lambda=-9.48577951D-08. 1 2 3 0.00122877 0.00000179 0.00000000 0.00000164 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.64587 1.87754 2.67852 1.86416 2.66206 1.86941 2.98026 2.94321 2.89172 2.10003 2.94347 2.89104 2.09989 2.91632 2.08979 2.09653 2.91642 2.08981 2.09695 2.68489 2.67610 2.67525 2.68758 2.09205 2.08914 2.08758 2.09184 2.08768 2.08924 2.65446 2.06934 2.67695 2.07039 2.67133 2.07252 2.66063 2.07263 2.68509 2.65462 2.07404 2.67226 2.07529 2.67239 2.06784 1.89608 1.95218 1.93177 1.94675 1.94999 1.86981 1.94222 1.87352 1.87696 1.94652 1.95024 1.86834 1.94273 1.87237 1.87901 1.98132 1.89601 1.90333 1.90995 1.91188 1.85721 1.98067 1.89650 1.90388 1.90946 1.91274 1.85643 2.10271 2.11114 2.06930 2.11611 2.11480 2.05224 1.93543 1.93559 1.94539 1.87956 1.88015 1.88517 1.93457 1.94578 1.93612 1.88034 1.87927 1.88520 2.10670 2.11914 2.05734 2.11556 2.08539 2.08223 2.12361 2.08139 2.07818 2.12375 2.08960 2.06983 2.09620 2.09436 2.09263 2.08259 2.09939 2.10120 2.08458 2.09640 2.10220 2.08627 2.12223 2.07468 1.98916 2.19445 2.09957 2.14775 2.03953 2.09590 -3.14122 -0.00064 3.14132 -0.00134 0.00166 -3.14114 -3.14052 0.95574 -1.09743 -0.95427 -3.14120 1.08882 1.09717 -1.08976 3.14026 -3.03610 -0.90709 1.11026 1.05653 -3.09766 -1.08030 -0.99285 1.13615 -3.12968 -1.09749 2.05330 1.09127 -2.04113 3.13856 0.00616 3.03224 0.90395 -1.11306 -1.05985 3.09504 1.07804 0.99160 -1.13670 3.12948 -2.04566 1.10569 2.04850 -1.08333 0.00108 -3.13075 1.02587 3.11329 -1.06878 -1.09536 0.99206 3.09317 -3.12523 -1.03780 1.06330 -1.02981 1.06476 -3.11666 1.09125 -3.09737 -0.99559 3.12039 -1.06822 1.03355 -3.13740 0.00190 -0.00478 3.13451 3.13495 -0.00708 0.00238 -3.13966 -3.13452 0.00764 -0.00235 3.13981 3.13630 -0.00269 0.00412 -3.13486 -3.13907 0.00354 0.00474 -3.13584 0.00125 -3.14075 -3.13989 0.00129 -0.00090 3.14077 3.14013 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0.00005 -0.00001 -0.00004 -0.00016 -0.00009 -0.00014 -0.00022 0.00016 0.00009 0.00025 0.00040 0.00053 0.00013 0.00027 0.00041 0.00008 0.00022 0.00036 0.00122 0.00110 0.00118 0.00106 0.00093 0.00102 0.00134 0.00121 0.00130 -0.00038 0.00029 -0.00034 0.00033 -0.00044 0.00022 -0.00117 -0.00104 -0.00111 -0.00115 -0.00102 -0.00109 -0.00145 -0.00133 -0.00140 -0.00017 0.00033 -0.00017 0.00033 -0.00008 0.00042 0.00188 0.00188 0.00179 0.00196 0.00196 0.00187 0.00186 0.00186 0.00177 -0.00090 -0.00085 -0.00095 -0.00100 -0.00096 -0.00106 -0.00091 -0.00086 -0.00096 0.00049 0.00047 -0.00016 -0.00018 -0.00043 -0.00053 0.00023 0.00013 0.00026 0.00034 -0.00022 -0.00014 -0.00031 -0.00024 0.00017 0.00023 0.00008 0.00002 0.00010 0.00003 -0.00015 -0.00010 -0.00004 0.00000 0.00012 0.00009 0.00004 0.00002 -0.00002 -0.00003 -0.00009 -0.00009 -0.00007 0.00000 0.00000 0.00007 0.00008 0.00000 0.00003 -0.00005 -0.00003 0.00004 -0.00001 0.00006 -0.00002 -0.00008 -0.00001 -0.00008 -0.00010 -0.00002 0.00002 0.00004 0.00001 0.00002 -0.00012 0.00000 0.00015 0.00001 0.00001 0.00014 0.00000 0.00006 0.00004 0.00000 0.00003 0.00002 0.00002 0.00008 -0.00008 -0.00003 0.00004 0.00001 0.00006 0.00004 0.00002 0.00003 0.00006 0.00003 -0.00001 0.00018 -0.00001 0.00012 -0.00001 0.00004 0.00000 0.00005 -0.00003 0.00003 0.00000 0.00004 0.00004 0.00002 0.00033 0.00016 0.00015 0.00006 0.00026 0.00000 -0.00030 0.00010 -0.00011 0.00000 0.00010 0.00016 -0.00021 0.00013 -0.00017 0.00002 -0.00001 -0.00003 -0.00017 0.00006 0.00014 0.00003 -0.00004 -0.00003 -0.00012 0.00005 0.00011 -0.00013 0.00005 0.00008 0.00001 -0.00006 0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00014 -0.00010 0.00004 -0.00004 0.00001 0.00008 0.00001 -0.00010 0.00001 -0.00008 0.00007 -0.00008 0.00015 -0.00006 -0.00003 0.00011 -0.00008 -0.00003 0.00004 -0.00001 0.00010 -0.00002 -0.00008 0.00000 -0.00006 0.00006 0.00001 -0.00005 0.00004 0.00002 0.00001 -0.00003 -0.00004 -0.00004 0.00008 0.00001 0.00000 -0.00001 -0.00017 -0.00010 -0.00016 -0.00024 0.00018 0.00011 0.00006 0.00026 0.00031 -0.00010 0.00010 0.00015 -0.00010 0.00010 0.00015 0.00162 0.00141 0.00156 0.00147 0.00126 0.00141 0.00172 0.00151 0.00165 -0.00027 0.00052 -0.00023 0.00056 -0.00035 0.00044 -0.00131 -0.00115 -0.00124 -0.00133 -0.00117 -0.00126 -0.00157 -0.00142 -0.00151 -0.00024 0.00031 -0.00016 0.00039 -0.00009 0.00045 0.00260 0.00259 0.00245 0.00272 0.00271 0.00257 0.00262 0.00261 0.00247 -0.00142 -0.00131 -0.00146 -0.00154 -0.00143 -0.00158 -0.00144 -0.00133 -0.00148 0.00057 0.00055 -0.00020 -0.00022 -0.00050 -0.00060 0.00028 0.00018 0.00028 0.00035 -0.00024 -0.00017 -0.00034 -0.00026 0.00019 0.00026 0.00010 0.00003 0.00012 0.00005 -0.00017 -0.00011 -0.00008 -0.00002 0.00014 0.00010 0.00006 0.00003 -0.00002 -0.00003 -0.00010 -0.00010 -0.00006 0.00001 0.00001 0.00008 0.00007 -0.00001 0.00001 -0.00007 -0.00004 0.00004 -0.00001 0.00007 -0.00002 -0.00009 -0.00001 -0.00009 2.64577 1.87752 2.67854 1.86420 2.66206 1.86943 2.98014 2.94321 2.89187 2.10004 2.94347 2.89118 2.09988 2.91638 2.08984 2.09653 2.91645 2.08983 2.09697 2.68497 2.67602 2.67522 2.68762 2.09205 2.08920 2.08762 2.09186 2.08772 2.08930 2.65449 2.06934 2.67713 2.07038 2.67145 2.07251 2.66067 2.07263 2.68514 2.65459 2.07407 2.67226 2.07532 2.67243 2.06786 1.89641 1.95234 1.93192 1.94681 1.95025 1.86981 1.94192 1.87362 1.87684 1.94652 1.95034 1.86850 1.94252 1.87250 1.87885 1.98133 1.89600 1.90330 1.90978 1.91194 1.85735 1.98070 1.89645 1.90385 1.90935 1.91279 1.85655 2.10257 2.11119 2.06938 2.11612 2.11474 2.05228 1.93542 1.93558 1.94538 1.87957 1.88029 1.88507 1.93461 1.94574 1.93613 1.88043 1.87928 1.88510 2.10671 2.11906 2.05741 2.11548 2.08554 2.08217 2.12359 2.08151 2.07809 2.12372 2.08964 2.06982 2.09629 2.09434 2.09255 2.08259 2.09933 2.10126 2.08459 2.09635 2.10224 2.08629 2.12223 2.07465 1.98912 2.19442 2.09965 2.14777 2.03953 2.09589 -3.14139 -0.00074 3.14116 -0.00158 0.00185 -3.14103 -3.14046 0.95599 -1.09713 -0.95437 -3.14110 1.08897 1.09707 -1.08966 3.14041 -3.03447 -0.90568 1.11182 1.05800 -3.09639 -1.07889 -0.99113 1.13766 -3.12802 -1.09776 2.05382 1.09104 -2.04057 3.13821 0.00660 3.03094 0.90280 -1.11429 -1.06118 3.09386 1.07677 0.99002 -1.13811 3.12798 -2.04590 1.10600 2.04834 -1.08294 0.00099 -3.13029 1.02847 3.11588 -1.06633 -1.09264 0.99477 3.09574 -3.12261 -1.03520 1.06577 -1.03123 1.06345 -3.11811 1.08971 -3.09879 -0.99717 3.11895 -1.06955 1.03207 -3.13683 0.00244 -0.00498 3.13429 3.13445 -0.00768 0.00266 -3.13947 -3.13424 0.00799 -0.00260 3.13964 3.13596 -0.00295 0.00431 -3.13460 -3.13897 0.00357 0.00487 -3.13578 0.00108 -3.14086 -3.13997 0.00127 -0.00076 3.14087 3.14020 -0.00136 -0.00262 3.14072 3.13631 -0.00353 0.00014 -3.14037 3.14079 0.00028 3.14023 -0.00257 -0.00101 3.13937 -3.14038 0.00254 0.00117 -3.13909 -3.14123 -0.00089 -0.00134 3.13900 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000013 0.008789 0.001229 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.520592e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 16 41 20 42 21 43 5 6 8 22 7 9 23 10 24 25 11 26 27 12 13 14 15 28 29 30 31 32 33 16 34 17 35 18 36 19 37 20 20 38 21 39 21 40 1.4001 0.9936 1.4174 0.9865 1.4087 0.9892 1.5771 1.5575 1.5302 1.1113 1.5576 1.5299 1.1112 1.5433 1.1059 1.1094 1.5433 1.1059 1.1097 1.4208 1.4161 1.4157 1.4222 1.1071 1.1055 1.1047 1.107 1.1048 1.1056 1.4047 1.095 1.4166 1.0956 1.4136 1.0967 1.4079 1.0968 1.4209 1.4048 1.0975 1.4141 1.0982 1.4142 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 16 20 21 5 5 5 6 6 8 4 4 4 7 7 9 4 4 4 10 10 24 5 5 5 11 11 26 4 4 12 5 5 14 6 6 6 28 28 29 7 7 7 31 31 32 8 8 16 8 8 17 9 9 18 9 9 19 1 1 12 13 13 20 14 14 21 15 15 21 2 2 16 3 3 18 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 41 42 43 6 8 22 8 22 22 7 9 23 9 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 13 13 14 15 15 28 29 30 29 30 30 31 32 33 32 33 33 16 34 34 17 35 35 18 36 36 19 37 37 12 20 20 20 38 38 21 39 39 21 40 40 16 17 17 18 19 19 108.6373 111.8519 110.6825 111.5408 111.7263 107.1322 111.2812 107.345 107.5418 111.5271 111.7405 107.048 111.3103 107.2788 107.6596 113.521 108.6332 109.0529 109.4321 109.5429 106.4101 113.4839 108.6612 109.0844 109.4041 109.5918 106.3659 120.4764 120.9596 118.562 121.244 121.1689 117.5848 110.8922 110.9013 111.4627 107.691 107.7248 108.012 110.843 111.4848 110.9315 107.7356 107.6744 108.0141 120.7053 121.4176 117.877 121.2128 119.484 119.3032 121.6741 119.2551 119.0708 121.682 119.7254 118.5924 120.1032 119.9978 119.8989 119.3238 120.2861 120.3901 119.4377 120.1149 120.4474 119.5348 121.5947 118.8705 113.9704 125.7329 120.2966 123.0573 116.8566 120.0861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 41 41 42 42 43 43 6 6 6 8 8 8 22 22 22 5 5 5 8 8 8 22 22 22 5 5 6 6 22 22 4 4 4 9 9 9 23 23 23 4 4 7 7 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 4 4 13 13 4 4 12 12 5 5 15 15 5 5 14 14 8 8 34 34 8 8 35 35 9 9 36 36 9 9 37 37 1 1 12 12 13 13 38 38 14 14 39 39 15 15 40 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 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 16 16 20 20 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 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 20 20 20 20 21 21 21 21 21 21 21 12 20 16 17 18 19 7 9 23 7 9 23 7 9 23 10 24 25 10 24 25 10 24 25 12 13 12 13 12 13 11 26 27 11 26 27 11 26 27 14 15 14 15 14 15 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 16 34 16 34 17 35 17 35 18 36 18 36 19 37 19 37 1 20 1 20 20 38 20 38 21 39 21 39 21 40 21 40 2 17 2 17 2 16 2 16 3 19 3 19 3 18 3 -179.9788 -0.0369 179.9846 -0.0767 0.0953 -179.9741 -179.9386 54.7596 -62.8783 -54.6756 -179.9774 62.3847 62.8631 -62.4387 179.9234 -173.9554 -51.9727 63.6134 60.5347 -177.4826 -61.8965 -56.886 65.0968 -179.3172 -62.8814 117.6453 62.5252 -116.9481 179.8264 0.353 173.7347 51.7923 -63.7734 -60.7249 177.3327 61.7669 56.8144 -65.128 179.3062 -117.2079 63.3515 117.3704 -62.0702 0.0621 -179.3785 58.7779 178.3784 -61.2369 -62.7597 56.8408 177.2255 -179.0623 -59.4618 60.9229 -59.004 61.006 -178.5712 62.524 -177.466 -57.0432 178.7853 -61.2047 59.2181 -179.7596 0.1086 -0.2739 179.5944 179.6196 -0.4059 0.1364 -179.8891 -179.5947 0.4377 -0.1347 179.8977 179.6965 -0.1539 0.2361 -179.6143 -179.8554 0.2026 0.2719 -179.6702 0.0719 -179.9515 -179.9027 0.0739 -0.0513 179.9531 179.9163 -0.0793 -0.149 179.9515 179.703 -0.1965 0.0117 -179.9306 179.9538 0.0115 179.918 -0.147 -0.0586 179.8764 -179.9279 0.1436 0.0677 -179.8607 -179.9784 -0.0456 -0.0761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:11,10,7,6,14,15,13,18,19,17,12,9,8,21,5,4,20,16,3,2,1/E:(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3/rA:43OOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s7;s8;s8;s9;s9;s1s12;s13;s14;s15;s2s16s17;s3s18s19;s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s17;s18;s19;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779709 0.000000 10.711474 11.939054 0.000000 4.881255 5.643102 6.376947 0.000000 5.274232 6.380646 5.641951 1.574098 0.000000 5.279194 6.363058 6.255716 1.549857 2.600063 0.000000 5.479604 6.197529 6.358270 2.604635 1.549922 3.983530 0.000000 3.627238 4.114302 7.872062 1.528807 2.557202 2.535214 3.009601 0.000000 6.714300 7.875158 4.113017 2.556737 1.528935 3.040160 2.533706 3.907815 0.000000 5.575230 6.250366 7.334659 2.576474 3.974803 1.526347 5.180769 3.022844 4.450232 0.000000 6.247733 7.224054 6.321452 3.974984 2.576219 5.172266 1.526391 4.399611 3.062869 6.509366 0.000000 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2.559684 4.778863 2.512574 3.067165 5.452312 5.264355 0.000000 6.250980 7.108162 7.425544 3.513396 4.754598 2.159989 6.084819 4.049682 5.012949 1.094961 7.327312 4.484053 4.689967 5.448450 5.344786 5.451665 5.622109 6.157432 6.065823 5.955613 6.439686 3.741453 4.921329 2.402887 2.492759 6.255100 6.307283 1.770636 0.000000 4.802404 5.363190 8.318048 2.908044 4.359544 2.184417 5.416957 2.769692 5.129654 1.093820 6.776738 3.157102 3.240209 5.808888 5.568020 3.894247 3.961757 6.806971 6.602539 4.245914 7.159724 3.251958 4.502754 3.052978 2.490941 5.295129 5.677040 1.777196 1.764238 0.000000 5.830256 7.179600 6.665354 4.245039 2.805431 5.264710 2.173242 4.560005 3.389753 6.658241 1.094582 4.507812 5.429406 3.625594 4.331518 5.364468 6.159298 4.728979 5.289579 6.130599 5.457260 4.806504 2.526504 5.483477 5.145407 2.498333 3.068693 7.029585 7.408184 6.855976 0.000000 7.206222 8.224839 5.435448 4.374192 2.898069 5.430432 2.182437 5.096637 2.800520 6.821602 1.093910 5.480497 5.799963 3.222988 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2.430300 3.686194 8.748457 2.562342 3.169445 3.145839 3.655292 1.420783 4.589231 3.745124 4.758353 0.000000 4.215475 3.775526 8.917408 2.564488 3.654052 3.626754 3.664060 1.416131 4.938661 3.711562 5.121689 2.438847 0.000000 7.340934 8.896228 3.754369 3.653115 2.567376 3.660755 3.632613 4.940014 1.415682 5.118285 3.721403 5.304163 6.113758 0.000000 7.910189 8.758270 3.700269 3.186042 2.572044 3.671159 3.154791 4.605782 1.422207 4.779244 3.749123 5.557846 5.319276 2.427237 0.000000 1.400133 2.380001 10.136767 3.856911 4.472283 4.446790 4.663218 2.455582 5.942633 4.764902 5.675757 1.404677 2.815345 6.666183 6.872002 0.000000 3.726861 2.511591 10.296749 3.872692 4.843201 4.812839 4.683681 2.468053 6.231304 4.748857 5.997157 2.829753 1.416581 7.342540 6.693518 2.450748 0.000000 8.732572 10.275576 2.481398 4.843358 3.875103 4.682463 4.818033 6.232392 2.470642 5.996759 4.757926 6.677203 7.341784 1.413608 2.817108 8.053567 8.627956 0.000000 9.215690 10.149818 2.405046 4.493232 3.874120 4.686069 4.461679 5.963241 2.471501 5.702609 4.777509 6.877295 6.682956 2.817789 1.407947 8.221151 8.072110 2.450413 0.000000 2.443071 1.417413 10.840225 4.368674 5.168157 5.139147 5.101620 2.838454 6.648663 5.192375 6.235305 2.445777 2.434997 7.572981 7.360213 1.420888 1.404764 8.933850 8.747127 0.000000 9.579476 10.838962 1.408701 5.181036 4.381943 5.115946 5.151679 6.661989 2.852086 6.251189 5.206763 7.358152 7.582112 2.441898 2.438277 8.741209 8.944689 1.414098 1.414169 9.452635 0.000000 5.852551 6.231995 6.397048 1.111286 2.180529 2.166261 2.820310 2.145145 2.803046 2.785833 4.281888 3.450114 2.598302 4.081647 2.884593 4.600682 4.013483 5.084065 4.169990 4.821740 5.114898 0.000000 4.835821 6.366593 6.231183 2.179347 1.111212 2.819276 2.165445 2.801225 2.146333 4.279906 2.783627 2.863213 4.082208 2.605674 3.457570 4.146767 5.082096 4.018087 4.617786 5.101607 4.837522 3.080065 0.000000 6.390483 7.562056 5.351387 2.179292 2.748720 1.105872 4.211896 3.492696 2.564847 2.177186 5.259988 4.140759 4.528454 3.032936 3.058709 5.488604 5.800455 3.821136 3.837862 6.195166 4.163716 2.512817 3.081156 0.000000 4.827969 6.351547 6.780592 2.187401 2.850916 1.109438 4.281848 2.801767 3.396308 2.181272 5.313390 2.860275 4.074091 3.706607 4.354072 4.137962 5.068454 4.813699 5.328551 5.088522 5.520900 3.084838 2.625829 1.773986 0.000000 4.808644 5.339326 7.577768 2.747642 2.179785 4.210710 1.105882 2.562392 3.492975 5.258040 2.176876 3.045418 3.037085 4.535111 4.151213 3.815512 3.821965 5.805727 5.504035 4.149134 6.207995 3.079730 2.512542 4.703038 4.424734 0.000000 6.424431 6.781347 6.378061 2.852698 2.188093 4.283919 1.109657 3.397347 2.801718 5.317333 2.182108 4.343032 3.710428 4.077337 2.870509 5.309038 4.816778 5.072507 4.151696 5.507786 5.098460 2.628880 3.084717 4.426997 4.832274 1.773658 0.000000 6.521001 6.872517 7.278872 2.851224 4.275788 2.196757 5.314440 3.452154 4.578936 1.107063 6.729775 4.417216 3.757132 5.447100 4.603051 5.397745 4.880620 6.206238 5.468426 5.592020 6.210920 2.589208 4.816831 2.547023 3.107656 5.452069 5.215760 0.000000 6.358330 7.247561 7.518915 3.550247 4.781153 2.195714 6.107179 4.092009 5.019309 1.105528 7.370963 4.551160 4.780339 5.475805 5.388194 5.534803 5.734732 6.203992 6.121783 6.059868 6.495717 3.791733 4.958004 2.508316 2.528421 6.242952 6.286643 1.786510 0.000000 5.003126 5.525419 8.393690 2.878071 4.360408 2.202173 5.394294 2.773957 5.106233 1.104699 6.793694 3.259607 3.223200 5.857141 5.566825 4.027216 4.006666 6.868447 6.615183 4.350209 7.201107 3.172970 4.551757 3.106017 2.545807 5.239150 5.591343 1.786226 1.788247 0.000000 5.951920 7.241348 6.877971 4.273958 2.851594 5.313057 2.196093 4.573054 3.457111 6.727318 1.106955 4.577063 5.447417 3.773583 4.423121 5.436793 6.201800 4.895354 5.414168 6.191189 5.612377 4.817422 2.587721 5.454866 5.210940 2.544315 3.107773 7.093856 7.494894 6.926577 0.000000 7.336625 8.372844 5.534800 4.359935 2.876066 5.393364 2.202535 5.103989 2.774239 6.794820 1.104753 5.544319 5.860629 3.228974 3.259763 6.587616 6.869712 4.013712 4.037605 7.185282 4.362829 4.555666 3.168046 5.240676 5.585684 3.106110 2.548879 6.932088 7.554129 7.217332 1.786306 0.000000 6.830800 7.504105 7.259757 4.781388 3.550350 6.107262 2.196176 5.018171 4.092507 7.371723 1.105577 5.371599 5.481879 4.788977 4.553401 6.098414 6.207464 5.742437 5.543478 6.482703 6.070749 4.959932 3.790775 6.244765 6.283886 2.509689 2.528241 7.497344 8.273036 7.554612 1.786274 1.788355 0.000000 2.630226 4.527226 8.370929 2.794264 3.064411 3.044088 3.818197 2.199948 4.339176 3.900541 4.694487 1.095048 3.444804 4.775537 5.499902 2.147250 3.924251 6.146402 6.725229 3.424806 6.998468 3.853182 2.417672 3.917057 2.417591 3.415981 4.667365 4.732566 4.526768 3.596194 4.319628 5.385513 5.446019 0.000000 5.311073 4.676026 8.650025 2.765911 3.882387 3.858382 3.806440 2.175553 4.945405 3.821917 5.311245 3.433425 1.095605 6.241596 5.024574 3.910945 2.173997 7.346643 6.329879 3.424456 7.379790 2.333048 4.557165 4.591425 4.550389 3.382695 3.529304 3.546175 4.912662 3.524153 5.833245 5.927711 5.618996 4.357826 0.000000 6.798490 8.620232 4.644920 3.878383 2.767555 3.796548 3.865857 4.944510 2.173594 5.300321 3.834361 5.006262 6.241337 1.096733 3.424918 6.311825 7.346528 2.169725 3.914490 7.370715 3.431326 4.554244 2.339232 3.372029 3.517668 4.600146 4.555454 5.826020 5.604750 5.916298 3.565894 3.530915 4.925426 4.295003 6.552624 0.000000 7.863639 8.370304 4.563448 3.062528 2.780805 3.821726 3.028212 4.336826 2.184608 4.708013 3.883316 5.482866 4.773362 3.427026 1.096788 6.701347 6.145701 3.913773 2.159470 6.981421 3.424591 2.424067 3.839514 3.419759 4.665300 3.903198 2.404160 4.340897 5.457770 5.399718 4.716612 3.580455 4.508692 5.641164 4.299671 4.340085 0.000000 4.616695 2.795214 11.032604 4.749709 5.740519 5.709162 5.437327 3.460078 7.071510 5.489881 6.740934 3.927283 2.186198 8.258131 7.380799 3.448131 1.097535 9.502534 8.738099 2.176665 9.711176 4.693018 6.080037 6.657579 6.063912 4.580827 5.401861 5.455827 6.471852 4.737690 7.040402 7.607532 6.826233 5.021760 2.506323 8.335238 6.710860 0.000000 9.261860 11.001510 2.748991 5.736651 4.748952 5.430418 5.712865 7.068155 3.460657 6.734318 5.498412 7.358603 8.253937 2.182229 3.915283 8.714452 9.498448 1.098195 3.448255 9.696190 2.186234 6.079141 4.693333 4.574988 5.391935 6.660968 6.067508 7.039917 6.815931 7.599138 5.469630 4.744533 6.480098 6.703584 8.332414 2.497518 5.011962 10.415737 0.000000 10.075019 10.812547 2.596121 5.221904 4.760412 5.447356 5.189120 6.660907 3.468793 6.276862 5.540021 7.695050 7.212216 3.911906 2.189525 9.005609 8.608223 3.433700 1.094253 9.408927 2.166007 4.701436 5.598396 4.607466 6.202021 6.206882 4.679617 5.867546 6.692217 7.203791 6.287959 4.788217 6.177600 7.640237 6.710046 5.008551 2.506322 9.172591 4.341649 0.000000 0.993553 2.145216 11.893139 5.783277 6.258220 6.234088 6.354839 4.414022 7.719792 6.466929 7.127719 3.243173 4.628413 8.288821 8.743515 1.958737 3.844237 9.686698 10.076999 2.445198 10.499420 6.558916 5.750831 7.271181 5.740326 5.435631 7.077371 7.177678 7.087979 5.625860 6.698189 8.103001 7.436545 3.592962 5.704709 7.768665 8.619956 4.556748 10.236509 10.902329 0.000000 3.682840 0.986471 12.752448 6.282302 7.090039 7.059919 6.821393 4.765313 8.572768 6.909922 7.875244 4.437918 4.013258 9.546126 9.190562 3.237254 2.614654 10.904166 10.585839 2.005756 11.371566 6.584984 7.060180 8.122302 7.043800 5.792871 7.110209 7.196061 7.737660 5.967184 7.856108 8.881529 7.925326 5.363143 4.749473 9.351826 8.698147 2.485463 11.683848 11.173323 3.105771 0.000000 11.245646 12.693125 0.989249 7.060221 6.243016 6.785592 7.032056 8.539088 4.730718 7.853487 6.877522 9.124589 9.521610 3.943923 4.420546 10.516262 10.877036 2.542748 3.244833 11.320012 1.986814 7.050209 6.530227 5.761009 7.056294 8.091422 7.032776 7.856113 7.897797 8.855093 7.153440 5.937712 7.710735 8.639122 9.341039 4.662613 5.369845 11.668937 2.388217 3.567590 12.197448 13.268670 0.000000 0.6904944 0.1344820 0.1287735 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= 242 242 243 243 244 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 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= 73660 LenC2= 12645 LenP2D= 40225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.64D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 241 241 241 241 242 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -923.090591609239 -923.211389293579 -0.120797684341 -923.490329525714 -0.278940232135 -923.518783484615 -0.028453958901 -923.549090407574 -0.030306922959 -923.550523520312 -0.001433112738 -923.550584168898 -0.000060648586 -923.550602435980 -0.000018267081 -923.550700958499 -0.000098522520 -923.550707321220 -0.000006362720 -923.550705355943 0.000001965276 -923.550707852901 -0.000002496957 -923.550707907540 -0.000000054639 -923.550707908107 -0.000000000568 -923.550707908179 -0.000000000072 -923.550707908186 -0.000000000006 -923.550707908 16 9.203716073701e+02 -5.460760550015e+03 1.963199371867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215232 IEndB= 215232 NGot= 402653184 MDV= 402519363 LenX= 402519363 LenY= 402454406 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. -5.43417888e-01 -1.94489932e-02 3.54731951e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002990943 -0.005891015 -0.026053538 -0.033963975 -0.011098276 -0.021732765 0.028848075 0.008461864 0.017157201 -0.001792526 -0.004389161 -0.006419816 0.000535317 0.003552848 0.006347263 0.003270052 -0.001405816 0.002351563 -0.004167759 0.000893697 -0.002575251 0.052357450 0.010165739 0.002317888 -0.058854983 -0.010742500 -0.005493622 -0.002263016 0.001815033 -0.002022146 0.003738753 -0.001212392 0.002040834 -0.014780949 -0.005313911 -0.013774452 -0.014643256 0.001115221 0.018425066 0.017810345 0.000517195 -0.013723414 0.020198037 0.006031132 0.014099037 0.009412189 0.001822799 0.000066831 0.003239091 0.001947749 0.006261013 -0.001481374 -0.002938683 -0.013612340 0.004678199 0.004282026 0.018668524 0.022485262 0.009260305 0.024076841 -0.015415101 -0.003334045 -0.003595329 0.002317840 0.000393497 0.006849984 -0.002411780 -0.000470847 -0.006763805 0.008109544 -0.002910434 -0.000066969 -0.001516724 -0.003971405 -0.007183164 -0.008399600 0.003842993 0.000255692 0.002118763 0.003601671 0.007311272 0.000133900 0.002122963 0.007445129 0.002006695 0.006455067 -0.002993459 -0.007032655 -0.000800052 0.000805248 -0.000813146 -0.001801880 -0.007450824 0.007306479 0.000069339 -0.001067741 -0.002010458 -0.006403311 0.002866057 0.001307533 -0.000641117 -0.005158601 0.004935341 0.001624986 0.003635258 -0.004896562 -0.001571733 -0.003993962 -0.004873685 -0.000204713 0.004267238 -0.006623044 0.000004205 0.006179939 0.006395088 -0.000109027 -0.006467146 0.005862521 0.001675713 0.003292969 -0.018644511 -0.004093755 -0.002228086 -0.010250720 -0.000057970 0.009388960 0.010760293 -0.000294000 -0.011733378 0.058854983 0.011324652 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -923.575412699813 -923.575442009232 -0.000029309419 -923.575441985917 0.000000023315 -923.575442121978 -0.000000136061 -923.575442137758 -0.000000015780 -923.575442140629 -0.000000002871 -923.575442140743 -0.000000000114 -923.575442140774 -0.000000000030 -923.575442141 8 9.188743350008e+02 -5.404418776181e+03 1.935975750858e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215232 IEndB= 215232 NGot= 402653184 MDV= 402519363 LenX= 402519363 LenY= 402454406 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 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 -18.807513 -18.789971 -18.784618 -9.968692 -9.964696 -9.963999 -9.913467 -9.907869 -9.907409 -9.904029 -9.903724 -9.902380 -9.901195 -9.901106 -9.900645 -9.900628 -9.898942 -9.882836 -9.882635 -9.871630 -9.871524 -0.986720 -0.966678 -0.957787 -0.782321 -0.774710 -0.736249 -0.696565 -0.676705 -0.676425 -0.668882 -0.661284 -0.625827 -0.587377 -0.567293 -0.561941 -0.549600 -0.538924 -0.514960 -0.506448 -0.502624 -0.490400 -0.463154 -0.439681 -0.420173 -0.418833 -0.406917 -0.395828 -0.393810 -0.387561 -0.376840 -0.375704 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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 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 H 1S|2S|23 H 1S|2S|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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13230 0.85945 0.94771 0.90025 1.05053 1.28942 1.11669 0.25233 0.50882 0.38243 1.13225 0.85954 0.93951 0.90151 1.01104 1.31776 1.13669 0.28011 0.53623 0.37363 1.13231 0.85944 0.94851 0.89965 1.01761 1.30801 1.12739 0.27928 0.52699 0.33712 1.17434 0.81392 0.71829 0.67585 0.85111 0.86085 0.90305 0.03139 0.03915 0.18722 1.17434 0.81393 0.71788 0.67751 0.85263 0.85964 0.90302 0.02606 0.03816 0.18953 1.17430 0.81418 0.72239 0.64684 0.91782 0.85034 0.88559 0.17051 0.06390 0.15422 1.17430 0.81417 0.72250 0.64414 0.91779 0.85063 0.88457 0.17373 0.06488 0.15380 1.17440 0.81391 0.75178 0.42133 0.90303 0.77399 0.90336 -0.17212 0.19367 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0.000003819 -0.000002177 -0.000010323 0.000000687 -0.000000398 0.000008457 -0.000007322 0.000003101 0.000010168 0.000004356 -0.000004321 -0.000013182 0.000002356 0.000000990 -0.000001534 -0.000008995 -0.000008134 -0.000017925 -0.000035079 -0.000004065 0.000018561 0.000027453 0.000001337 -0.000018600 264.19079999999985 AuxInfo=1/0/N:11,10,7,6,14,15,13,18,19,17,12,9,8,21,5,4,20,16,3,2,1/E:(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3/rA:43OOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s7;s8;s8;s9;s9;s1s12;s13;s14;s15;s2s16s17;s3s18s19;s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s17;s18;s19;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000133896 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:11,10,7,6,14,15,13,18,19,17,12,9,8,21,5,4,20,16,3,2,1/E:(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3/rA:43OOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s7;s8;s8;s9;s9;s1s12;s13;s14;s15;s2s16s17;s3s18s19;s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s17;s18;s19;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21952.inp" -scrdir="/scratch/" chk=000133896-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 000133896 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000022 0.022691 0.004720 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.411769e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1625.9932569855 254 592 254 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:11,10,7,6,14,15,13,18,19,17,12,9,8,21,5,4,20,16,3,2,1/E:(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3/rA:43OOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s7;s8;s8;s9;s9;s1s12;s13;s14;s15;s2s16s17;s3s18s19;s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s17;s18;s19;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.698018 0.000000 10.966515 12.232308 0.000000 4.992169 5.779939 6.535446 0.000000 5.406654 6.518312 5.789062 1.577086 0.000000 5.384296 6.489158 6.369992 1.557478 2.591650 0.000000 5.639303 6.358055 6.505442 2.591553 1.557615 3.974607 0.000000 3.733825 4.250449 8.034644 1.530233 2.572062 2.548994 3.018288 0.000000 6.832290 8.018431 4.259422 2.571982 1.529874 3.019419 2.549255 3.927534 0.000000 5.750167 6.454746 7.388157 2.593422 3.982266 1.543252 5.182407 3.081658 4.422704 0.000000 6.411874 7.366147 6.465274 3.981703 2.593026 5.181848 1.543301 4.419989 3.083361 6.532593 0.000000 2.430299 3.686194 8.748457 2.562342 3.169445 3.145839 3.655292 1.420782 4.589231 3.745125 4.758353 0.000000 4.215474 3.775526 8.917408 2.564488 3.654053 3.626754 3.664060 1.416130 4.938662 3.711562 5.121689 2.438847 0.000000 7.340933 8.896228 3.754369 3.653115 2.567376 3.660755 3.632613 4.940015 1.415682 5.118285 3.721404 5.304163 6.113759 0.000000 7.910188 8.758270 3.700269 3.186041 2.572043 3.671158 3.154791 4.605782 1.422207 4.779243 3.749124 5.557846 5.319276 2.427237 0.000000 1.400133 2.380000 10.136767 3.856910 4.472284 4.446789 4.663219 2.455581 5.942633 4.764902 5.675757 1.404677 2.815344 6.666183 6.872002 0.000000 3.726861 2.511591 10.296749 3.872692 4.843202 4.812839 4.683681 2.468053 6.231304 4.748857 5.997157 2.829754 1.416581 7.342541 6.693518 2.450748 0.000000 8.732572 10.275576 2.481399 4.843359 3.875103 4.682464 4.818033 6.232392 2.470642 5.996759 4.757927 6.677203 7.341785 1.413607 2.817108 8.053568 8.627956 0.000000 9.215689 10.149817 2.405046 4.493232 3.874119 4.686069 4.461678 5.963241 2.471501 5.702608 4.777509 6.877295 6.682956 2.817789 1.407947 8.221150 8.072110 2.450413 0.000000 2.443071 1.417412 10.840225 4.368673 5.168157 5.139146 5.101620 2.838454 6.648663 5.192376 6.235304 2.445778 2.434996 7.572981 7.360213 1.420888 1.404764 8.933851 8.747127 0.000000 9.579476 10.838962 1.408701 5.181036 4.381943 5.115946 5.151679 6.661989 2.852087 6.251189 5.206764 7.358152 7.582112 2.441898 2.438278 8.741209 8.944689 1.414098 1.414169 9.452635 0.000000 5.852550 6.231994 6.397049 1.111285 2.180529 2.166260 2.820310 2.145145 2.803047 2.785832 4.281889 3.450114 2.598302 4.081647 2.884593 4.600681 4.013483 5.084066 4.169991 4.821740 5.114898 0.000000 4.835820 6.366592 6.231183 2.179347 1.111213 2.819277 2.165445 2.801225 2.146333 4.279906 2.783628 2.863212 4.082208 2.605674 3.457570 4.146766 5.082097 4.018087 4.617785 5.101607 4.837523 3.080066 0.000000 6.390483 7.562055 5.351387 2.179292 2.748720 1.105872 4.211896 3.492697 2.564847 2.177186 5.259988 4.140759 4.528454 3.032936 3.058708 5.488603 5.800455 3.821137 3.837862 6.195166 4.163716 2.512817 3.081156 0.000000 4.827968 6.351547 6.780592 2.187401 2.850916 1.109439 4.281849 2.801768 3.396308 2.181272 5.313391 2.860275 4.074091 3.706607 4.354072 4.137962 5.068455 4.813699 5.328551 5.088522 5.520900 3.084838 2.625829 1.773986 0.000000 4.808643 5.339326 7.577768 2.747642 2.179786 4.210710 1.105883 2.562393 3.492975 5.258041 2.176875 3.045418 3.037085 4.535112 4.151214 3.815512 3.821965 5.805727 5.504035 4.149134 6.207995 3.079731 2.512542 4.703039 4.424735 0.000000 6.424430 6.781346 6.378061 2.852697 2.188093 4.283919 1.109657 3.397347 2.801719 5.317333 2.182109 4.343032 3.710427 4.077338 2.870509 5.309038 4.816777 5.072508 4.151695 5.507785 5.098461 2.628880 3.084718 4.426997 4.832274 1.773658 0.000000 6.521000 6.872516 7.278872 2.851223 4.275788 2.196756 5.314439 3.452154 4.578937 1.107062 6.729775 4.417215 3.757131 5.447099 4.603050 5.397744 4.880620 6.206238 5.468426 5.592020 6.210920 2.589208 4.816830 2.547023 3.107656 5.452069 5.215759 0.000000 6.358329 7.247561 7.518915 3.550248 4.781154 2.195714 6.107179 4.092010 5.019310 1.105528 7.370964 4.551161 4.780339 5.475806 5.388194 5.534802 5.734732 6.203992 6.121784 6.059869 6.495717 3.791733 4.958004 2.508317 2.528421 6.242953 6.286643 1.786510 0.000000 5.003125 5.525419 8.393690 2.878071 4.360408 2.202173 5.394295 2.773957 5.106233 1.104699 6.793694 3.259607 3.223199 5.857141 5.566824 4.027216 4.006666 6.868447 6.615184 4.350209 7.201108 3.172970 4.551757 3.106017 2.545807 5.239150 5.591343 1.786226 1.788248 0.000000 5.951920 7.241348 6.877971 4.273958 2.851594 5.313057 2.196094 4.573054 3.457111 6.727318 1.106955 4.577063 5.447418 3.773583 4.423121 5.436794 6.201800 4.895354 5.414167 6.191189 5.612377 4.817422 2.587721 5.454867 5.210941 2.544315 3.107774 7.093856 7.494895 6.926577 0.000000 7.336625 8.372844 5.534800 4.359935 2.876067 5.393364 2.202535 5.103990 2.774239 6.794820 1.104754 5.544319 5.860630 3.228974 3.259763 6.587617 6.869712 4.013712 4.037605 7.185282 4.362829 4.555667 3.168047 5.240676 5.585684 3.106110 2.548880 6.932088 7.554130 7.217333 1.786306 0.000000 6.830800 7.504105 7.259757 4.781388 3.550350 6.107262 2.196176 5.018171 4.092507 7.371723 1.105576 5.371598 5.481879 4.788977 4.553401 6.098414 6.207464 5.742436 5.543477 6.482703 6.070749 4.959932 3.790775 6.244764 6.283886 2.509689 2.528241 7.497344 8.273036 7.554612 1.786274 1.788355 0.000000 2.630226 4.527226 8.370929 2.794264 3.064412 3.044088 3.818197 2.199947 4.339176 3.900541 4.694487 1.095047 3.444804 4.775537 5.499901 2.147250 3.924251 6.146403 6.725228 3.424806 6.998468 3.853181 2.417672 3.917057 2.417591 3.415980 4.667365 4.732565 4.526768 3.596194 4.319628 5.385513 5.446018 0.000000 5.311072 4.676025 8.650025 2.765911 3.882386 3.858381 3.806440 2.175553 4.945405 3.821916 5.311245 3.433425 1.095605 6.241596 5.024574 3.910945 2.173996 7.346643 6.329879 3.424456 7.379790 2.333047 4.557165 4.591424 4.550389 3.382696 3.529304 3.546174 4.912662 3.524153 5.833246 5.927712 5.618997 4.357826 0.000000 6.798490 8.620232 4.644920 3.878383 2.767555 3.796549 3.865857 4.944510 2.173593 5.300321 3.834361 5.006262 6.241338 1.096732 3.424918 6.311825 7.346528 2.169725 3.914489 7.370715 3.431325 4.554244 2.339232 3.372029 3.517668 4.600146 4.555454 5.826020 5.604750 5.916299 3.565894 3.530915 4.925425 4.295004 6.552624 0.000000 7.863639 8.370304 4.563448 3.062528 2.780805 3.821726 3.028212 4.336826 2.184608 4.708013 3.883316 5.482866 4.773363 3.427026 1.096788 6.701347 6.145701 3.913773 2.159469 6.981421 3.424592 2.424068 3.839515 3.419759 4.665300 3.903198 2.404160 4.340897 5.457770 5.399718 4.716613 3.580455 4.508692 5.641163 4.299671 4.340085 0.000000 4.616694 2.795213 11.032604 4.749709 5.740520 5.709161 5.437327 3.460078 7.071510 5.489881 6.740934 3.927283 2.186198 8.258132 7.380799 3.448131 1.097535 9.502535 8.738099 2.176664 9.711176 4.693018 6.080037 6.657579 6.063913 4.580828 5.401861 5.455827 6.471853 4.737690 7.040403 7.607533 6.826234 5.021760 2.506324 8.335239 6.710861 0.000000 9.261859 11.001510 2.748991 5.736651 4.748952 5.430418 5.712864 7.068155 3.460657 6.734318 5.498412 7.358602 8.253937 2.182229 3.915283 8.714452 9.498448 1.098195 3.448256 9.696190 2.186234 6.079141 4.693333 4.574987 5.391935 6.660969 6.067508 7.039917 6.815931 7.599138 5.469630 4.744533 6.480097 6.703583 8.332414 2.497517 5.011962 10.415737 0.000000 10.075019 10.812547 2.596121 5.221905 4.760412 5.447357 5.189120 6.660908 3.468794 6.276862 5.540022 7.695050 7.212216 3.911906 2.189525 9.005609 8.608223 3.433701 1.094254 9.408928 2.166008 4.701436 5.598396 4.607466 6.202021 6.206883 4.679617 5.867546 6.692218 7.203792 6.287959 4.788218 6.177600 7.640238 6.710046 5.008552 2.506322 9.172592 4.341650 0.000000 0.993553 2.145216 11.893139 5.783276 6.258220 6.234088 6.354839 4.414021 7.719792 6.466929 7.127718 3.243173 4.628412 8.288821 8.743514 1.958737 3.844237 9.686698 10.076999 2.445198 10.499420 6.558915 5.750830 7.271180 5.740325 5.435630 7.077370 7.177677 7.087979 5.625860 6.698188 8.103001 7.436545 3.592962 5.704709 7.768665 8.619956 4.556747 10.236508 10.902329 0.000000 3.682840 0.986472 12.752448 6.282302 7.090039 7.059919 6.821394 4.765312 8.572769 6.909922 7.875244 4.437918 4.013258 9.546127 9.190562 3.237254 2.614654 10.904166 10.585839 2.005756 11.371566 6.584983 7.060180 8.122302 7.043800 5.792871 7.110208 7.196061 7.737660 5.967184 7.856109 8.881530 7.925327 5.363143 4.749473 9.351826 8.698147 2.485463 11.683848 11.173323 3.105771 0.000000 11.245646 12.693125 0.989250 7.060221 6.243015 6.785592 7.032056 8.539089 4.730718 7.853487 6.877523 9.124589 9.521611 3.943923 4.420547 10.516262 10.877036 2.542748 3.244833 11.320012 1.986814 7.050210 6.530228 5.761009 7.056294 8.091423 7.032777 7.856113 7.897797 8.855093 7.153440 5.937713 7.710735 8.639122 9.341039 4.662613 5.369846 11.668938 2.388218 3.567591 12.197448 13.268671 0.000000 C18H22O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:11,10,7,6,14,15,13,18,19,17,12,9,8,21,5,4,20,16,3,2,1/E:(5,6)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3/rA:43OOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s4;s5;s6;s7;s8;s8;s9;s9;s1s12;s13;s14;s15;s2s16s17;s3s18s19;s4;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s17;s18;s19;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6904943 0.1344820 0.1287735 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= 73660 LenC2= 12645 LenP2D= 40225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.64D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 241 242 242 243 243 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -923.155369287138 -923.259885100706 -0.104515813568 -923.516631613677 -0.256746512970 -923.543179287022 -0.026547673345 -923.573267086593 -0.030087799571 -923.575119737267 -0.001852650674 -923.575202488895 -0.000082751628 -923.575222754533 -0.000020265638 -923.575439872237 -0.000217117704 -923.575442875576 -0.000003003339 -923.575441479266 0.000001396310 -923.575443464913 -0.000001985647 -923.575443498711 -0.000000033799 -923.575443499494 -0.000000000782 -923.575443499622 -0.000000000128 -923.575443499629 -0.000000000007 -923.575443500 16 9.188743421954e+02 -5.404418813991e+03 1.935975771311e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215656 IEndB= 215656 NGot= 402653184 MDV= 402518939 LenX= 402518939 LenY= 402453982 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652496 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= 770000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 4.97D+02 9.91D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.11D+02 1.77D+00. 129 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 3.42D-01 5.61D-02. 129 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 1.70D-04 9.05D-04. 74 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 1.69D-08 1.16D-05. 5 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 1.75D-12 1.68D-07. 2 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 1.67D-15 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 597 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.301 -18.621 139.255 -6.700 -10.494 187.315 487.229 -50.913 203.799 1.767 -41.636 417.040 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6036.500S Fri Jul 7 22:17:51 2017 -18.80751 -18.78997 -18.78462 -9.96869 -9.96469 -9.96400 -9.91347 -9.90787 -9.90741 -9.90403 -9.90372 -9.90238 -9.90120 -9.90111 -9.90064 -9.90063 -9.89894 -9.88284 -9.88264 -9.87163 -9.87152 -0.98672 -0.96668 -0.95779 -0.78232 -0.77471 -0.73625 -0.69657 -0.67670 -0.67643 -0.66888 -0.66128 -0.62583 -0.58738 -0.56729 -0.56194 -0.54960 -0.53892 -0.51496 -0.50645 -0.50262 -0.49040 -0.46315 -0.43968 -0.42017 -0.41883 -0.40692 -0.39583 -0.39381 -0.38756 -0.37684 -0.37570 -0.37386 -0.36944 -0.36381 -0.35127 -0.34667 -0.33541 -0.32886 -0.32625 -0.31864 -0.31782 -0.31062 -0.30422 -0.29940 -0.29344 -0.28835 -0.28577 -0.28411 -0.27465 -0.27329 -0.26478 -0.25999 -0.22582 -0.21114 -0.19067 -0.18260 -0.03849 -0.03492 -0.02482 -0.01689 0.01094 0.03402 0.06858 0.08372 0.08824 0.09204 0.09780 0.10194 0.10582 0.10893 0.11240 0.11776 0.13764 0.14290 0.14556 0.14785 0.15234 0.15676 0.16381 0.16717 0.17108 0.17780 0.17937 0.17994 0.18207 0.18559 0.19295 0.19969 0.20507 0.20636 0.21084 0.21625 0.22281 0.22773 0.23449 0.24838 0.24986 0.25691 0.26286 0.26389 0.27717 0.28496 0.28894 0.29168 0.30490 0.30760 0.31337 0.31717 0.32083 0.32978 0.33727 0.34235 0.34358 0.34878 0.35202 0.36057 0.36626 0.37715 0.37913 0.38582 0.38793 0.40604 0.41199 0.41288 0.41682 0.42585 0.42794 0.42955 0.43270 0.44769 0.45197 0.45912 0.47580 0.47952 0.48051 0.48771 0.49571 0.50139 0.50362 0.51516 0.52797 0.53394 0.54822 0.55684 0.56151 0.57977 0.58674 0.60729 0.61458 0.62333 0.63098 0.63719 0.64942 0.65187 0.66327 0.68512 0.69942 0.70657 0.71221 0.71422 0.72870 0.73972 0.76389 0.77041 0.77833 0.78880 0.85860 0.86077 0.86820 0.88903 0.89794 0.91889 0.92035 0.92282 0.93322 0.95859 0.96637 0.97544 0.98657 0.99931 1.01541 1.03597 1.04461 1.05076 1.05585 1.07570 1.08478 1.09414 1.10986 1.11382 1.12063 1.12910 1.13602 1.14186 1.18199 1.18506 1.18883 1.21632 1.21795 1.23800 1.28699 1.32652 1.34148 1.37522 1.39851 1.41187 1.47183 1.48999 1.54512 1.71518 1.72916 1.75247 22.28573 22.35990 22.52346 22.54448 22.56963 22.58219 22.58963 22.60475 22.63802 22.64468 22.67936 22.68904 22.70433 22.71650 22.72955 22.73994 22.78653 22.79318 41.50488 41.52277 41.53212 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.439938 -0.488270 -0.436297 -0.255195 -0.252711 -0.400068 -0.400499 0.616202 0.553315 -0.706822 -0.706483 -0.509262 -0.490668 -0.446412 -0.371126 0.152862 -0.336314 -0.389417 -0.374326 0.116794 0.274679 0.203971 0.206640 0.229118 0.194977 0.229466 0.189927 0.203408 0.213373 0.232600 0.205762 0.232198 0.212425 0.252935 0.233354 0.232650 0.228205 0.218138 0.216428 0.246818 0.383342 0.372157 0.352063 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 O O O C C C C C C C C C C C C C C C C C C -0.056596 -0.116113 -0.084234 -0.051224 -0.046071 0.024027 0.018894 0.616202 0.553315 -0.057441 -0.056098 -0.256327 -0.257313 -0.213762 -0.142922 0.152862 -0.118176 -0.172989 -0.127508 0.116794 0.274679 0.00000 5.96420734e-01 -2.52094571e-02 -4.03397493e-01 2.94300772e+02 -1.86207017e+01 1.39255244e+02 -6.69967164e+00 -1.04938897e+01 1.87314856e+02 -7.8237 -3.5830 0.0008 0.0008 0.0011 9.5190 18.1381 31.5613 36.5016 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1256 31.5436 36.4537 44.2275 60.3616 61.6116 109.5705 129.6685 150.0777 158.6792 170.3547 184.8703 207.7808 225.6208 236.2092 238.9145 255.9784 280.4779 322.1811 339.1780 346.6726 347.0229 374.6348 400.6743 410.7716 432.9130 442.3119 470.6856 481.7446 487.8819 514.1073 550.8365 568.1648 576.6148 630.9803 639.7102 699.0903 709.2835 727.3510 739.9423 759.0236 789.2843 798.3055 808.0985 810.9871 834.2161 840.8605 876.7562 890.3867 901.9912 912.7237 932.4789 944.9874 958.4840 1002.6389 1010.6425 1034.4096 1046.4730 1056.8205 1072.9859 1087.4369 1094.6516 1105.3947 1124.6867 1141.3266 1145.1043 1159.4679 1180.3811 1182.5477 1206.0432 1219.6760 1232.4701 1242.0928 1247.1810 1248.9523 1268.6587 1297.6442 1299.4014 1302.5537 1323.6044 1334.2905 1335.7378 1355.5438 1386.3262 1387.0705 1390.9345 1406.2742 1426.4913 1461.8289 1466.9275 1470.0332 1473.9572 1474.2889 1483.8548 1484.2873 1501.6346 1502.5388 1595.8720 1607.6980 1624.7949 1629.4681 2954.1438 2964.3443 2973.5911 2973.9556 2974.5972 2981.8014 3036.7286 3037.8192 3066.6268 3066.8936 3079.5763 3080.1946 3108.3231 3116.2992 3123.4369 3134.4442 3143.3123 3150.8193 3165.8153 3526.7129 3582.9458 3624.6967 4.8869 4.5598 4.2233 4.5494 3.3185 2.6814 2.4700 2.8459 3.2539 3.8394 2.7008 2.2697 4.2114 1.7048 1.6017 1.5782 1.4326 5.0407 3.1379 3.8936 3.6321 1.2394 4.4184 4.2595 2.9116 3.3264 3.4876 3.6154 1.1175 3.9857 3.1486 3.4500 3.3951 5.0302 5.0094 5.0748 3.3806 2.4938 2.6330 3.0327 4.4417 1.3815 1.8976 1.7010 1.6650 1.5803 1.9870 1.7129 1.9946 1.9416 1.3620 1.4108 2.4585 1.3680 2.8930 4.4591 1.7065 1.7660 1.7093 2.3061 2.1605 2.0776 1.6368 1.9807 1.3640 1.3180 2.0001 1.1141 1.3868 1.9763 1.3873 1.6111 1.5770 1.9988 1.5793 2.7854 1.2639 1.2762 1.3955 1.4063 1.3935 1.4526 1.5834 1.2318 1.2281 4.5014 4.0549 2.6233 2.0149 1.0700 1.2861 1.0451 1.0418 1.0645 1.0641 3.3252 2.7250 6.2873 6.8954 6.4685 6.7489 1.0798 1.0749 1.0368 1.0376 1.0628 1.0710 1.0966 1.0968 1.0994 1.0995 1.0999 1.0998 1.0873 1.0878 1.0889 1.0959 1.0950 1.0920 1.0951 1.0648 1.0660 1.0666 0.0009 0.0027 0.0033 0.0052 0.0071 0.0060 0.0175 0.0282 0.0432 0.0570 0.0462 0.0457 0.1071 0.0511 0.0527 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