Gaussian 09 GINC-KIMIK2064 CBGUSER 000187501 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.21279999999985 0 1 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,9,10,11,12,13,14,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3/rA:36OOCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;;s5;s3;s4;s1s3;s2s4;s5;s6;s5;s6;s7s11;s8s12;s7s13;s8s14;s11;s12s19;s13;s14s21;s3;s4;s9;s9;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1078.inp" -scrdir="/scratch/" chk=000187501.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000187501 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 19 20 21 21 22 3 9 4 10 7 9 23 8 10 24 6 11 13 12 14 15 17 16 18 25 26 27 28 15 19 16 20 17 21 18 22 29 30 31 32 20 33 34 22 35 36 1.4655 1.4615 1.4655 1.4615 1.4897 1.5069 1.0971 1.4896 1.5069 1.0971 1.4438 1.4229 1.4226 1.4229 1.4226 1.401 1.3996 1.401 1.3996 1.0883 1.087 1.0883 1.087 1.4026 1.4542 1.4026 1.4542 1.4024 1.4538 1.4024 1.4538 1.0887 1.0887 1.0935 1.0935 1.3546 1.09 1.09 1.3547 1.0906 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 7 7 9 2 2 8 8 10 6 6 11 5 5 12 3 3 15 4 4 16 1 1 3 3 25 2 2 4 4 27 5 5 15 6 6 16 5 5 17 6 6 18 7 7 11 8 8 12 7 7 13 8 8 14 11 11 20 12 12 19 13 13 22 14 14 21 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 10 10 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 7 23 9 23 23 8 24 10 24 24 11 13 13 12 14 14 15 17 17 16 18 18 25 26 25 26 26 27 28 27 28 28 15 19 19 16 20 20 17 21 21 18 22 22 11 29 29 12 30 30 13 31 31 14 32 32 20 33 33 19 34 34 22 35 35 21 36 36 116.4487 112.8005 120.5039 115.3971 119.7286 116.4486 112.8003 120.5038 115.3984 119.7274 120.024 119.9768 119.9992 120.024 119.9769 119.9991 118.9385 120.1656 120.8953 118.9384 120.1662 120.8948 114.2106 114.4219 120.4683 120.7585 114.8227 114.2109 114.4221 120.4683 120.7582 114.8226 119.4936 118.6254 121.881 119.4937 118.6254 121.8809 119.3616 118.7174 121.921 119.3616 118.7175 121.9209 120.0327 120.142 119.8252 120.0328 120.1422 119.8249 120.2173 119.0428 120.7398 120.2176 119.0425 120.7398 121.3506 117.4145 121.2349 121.3506 117.4145 121.2349 121.3057 117.3681 121.3261 121.3056 117.3683 121.3261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 9 9 23 23 7 7 23 23 2 2 10 10 24 24 8 8 24 24 11 11 13 13 6 6 13 13 6 6 11 11 5 5 14 14 5 5 12 12 3 3 17 17 3 3 15 15 4 4 18 18 4 4 16 16 5 5 19 19 5 5 15 15 6 6 20 20 6 6 16 16 5 5 21 21 5 5 17 17 6 6 22 22 6 6 18 18 11 11 33 33 13 13 35 35 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 21 21 21 21 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 6 6 6 6 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 18 18 18 18 22 22 22 22 20 20 20 20 22 22 22 22 15 17 15 17 15 17 25 26 25 26 16 18 16 18 16 18 27 28 27 28 12 14 12 14 15 19 15 19 17 21 17 21 16 20 16 20 18 22 18 22 11 29 11 29 13 31 13 31 12 30 12 30 14 32 14 32 7 29 7 29 20 33 20 33 8 30 8 30 19 34 19 34 7 31 7 31 22 35 22 35 8 32 8 32 21 36 21 36 12 34 12 34 14 36 14 36 173.9337 -6.3547 106.0701 -74.2183 -50.3973 129.3143 2.6743 -153.8059 158.1329 1.6527 173.9773 -6.3097 106.1141 -74.1728 -50.3528 129.3602 2.6736 -153.8059 158.1323 1.6529 -0.0741 179.9415 179.9411 -0.0433 -179.9142 0.0545 0.0706 -179.9607 -179.9111 0.0344 0.1041 -179.9504 -179.9143 0.0543 0.0701 -179.9612 -179.9107 0.0348 0.1048 -179.9496 179.8232 -0.3069 0.1138 179.9837 -179.6417 0.2467 0.0642 179.9525 179.8258 -0.3044 0.115 179.9847 -179.6441 0.2419 0.0632 179.9492 -0.179 179.9506 179.8534 -0.017 -0.0169 179.9891 179.9509 -0.043 -0.1795 179.9504 179.8529 -0.0172 -0.0167 179.9894 179.9511 -0.0428 -0.1714 179.9422 179.8849 -0.0015 -0.0185 179.9583 179.9254 -0.0977 -0.1714 179.9446 179.8849 0.0009 -0.019 179.9576 179.9251 -0.0983 -0.0021 179.9916 179.9916 -0.0147 0.0108 -179.9649 -179.9651 0.0592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 11018 LenP2D= 35940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.01D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00903 0.01500 0.01599 0.01632 0.01674 0.01690 0.01712 0.01730 0.01738 0.01821 0.01827 0.01927 0.01988 0.01991 0.01999 0.02013 0.02051 0.02065 0.02075 0.02081 0.02082 0.02143 0.02223 0.02261 0.02526 0.02667 0.03248 0.03252 0.04192 0.04472 0.11586 0.13067 0.14696 0.14950 0.15992 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16038 0.16094 0.16438 0.16584 0.19754 0.20173 0.22407 0.22633 0.23431 0.23482 0.23532 0.23616 0.24282 0.24444 0.24625 0.24998 0.24999 0.25000 0.25663 0.28895 0.29550 0.31232 0.32670 0.32704 0.33488 0.34006 0.34008 0.34172 0.34416 0.34436 0.34743 0.34750 0.34758 0.34808 0.34836 0.34966 0.35005 0.35015 0.35109 0.35165 0.35669 0.35946 0.36180 0.37242 0.38260 0.38744 0.38953 0.39454 0.40345 0.42920 0.43020 0.44378 0.44896 0.45210 0.45409 0.45517 0.47376 0.52453 0.52627 RFO step: Lambda=-1.40930766D-08. 1 2 0.00103163 0.00000090 0.00000077 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 2.86187 2.84336 2.86187 2.84336 2.82585 2.84661 2.07599 2.82585 2.84661 2.07599 2.71177 2.72554 2.72749 2.72554 2.72749 2.67329 2.67413 2.67329 2.67413 2.07391 2.07352 2.07391 2.07352 2.68190 2.73650 2.68191 2.73650 2.67872 2.73827 2.67872 2.73827 2.07428 2.07428 2.07147 2.07147 2.61433 2.07201 2.07201 2.61335 2.07155 2.07155 2.04162 1.97390 2.12859 2.01908 2.04135 2.04162 1.97390 2.12859 2.01908 2.04135 2.09721 2.09793 2.08802 2.09721 2.09793 2.08802 2.08411 2.10806 2.09094 2.08411 2.10806 2.09094 2.00458 2.00762 2.06652 2.08863 2.02785 2.00458 2.00762 2.06652 2.08863 2.02785 2.07955 2.07037 2.13326 2.07955 2.07037 2.13326 2.08301 2.06871 2.13147 2.08301 2.06871 2.13147 2.11374 2.09101 2.07843 2.11374 2.09101 2.07843 2.11100 2.07395 2.09777 2.11100 2.07395 2.09777 2.11558 2.06688 2.10072 2.11558 2.06688 2.10072 2.11653 2.06475 2.10190 2.11653 2.06475 2.10190 -2.82500 0.32996 2.24364 -0.88458 -0.43114 2.72382 0.01321 -2.64510 2.68240 0.02410 -2.82495 0.33001 2.24369 -0.88453 -0.43110 2.72387 0.01321 -2.64510 2.68240 0.02410 -0.00866 3.13970 3.13970 0.00487 -3.13637 0.00488 -0.00150 3.13974 3.13953 -0.00173 0.00467 -3.13659 -3.13637 0.00488 -0.00150 3.13974 3.13953 -0.00173 0.00467 -3.13659 -3.11185 0.02563 0.01650 -3.12920 3.11497 -0.05922 -0.01320 3.09580 -3.11186 0.02563 0.01650 -3.12920 3.11497 -0.05922 -0.01320 3.09580 -0.00912 3.13656 3.13283 -0.00468 0.00277 -3.14135 -3.13918 -0.00011 -0.00912 3.13656 3.13283 -0.00468 0.00277 -3.14135 -3.13918 -0.00011 0.00267 -3.10588 -3.13927 0.03536 -0.00479 3.13924 3.13715 -0.00200 0.00267 -3.10588 -3.13927 0.03537 -0.00479 3.13924 3.13715 -0.00200 -0.00663 3.13754 3.13754 -0.00148 0.00811 -3.13597 -3.13597 0.00313 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00003 0.00005 0.00003 -0.00005 0.00002 0.00000 -0.00005 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00005 0.00001 0.00003 0.00003 -0.00002 -0.00005 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00003 0.00004 -0.00002 0.00001 -0.00002 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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-0.00012 -0.00010 0.00003 0.00004 0.00020 0.00016 0.00025 0.00021 0.00013 0.00010 -0.00011 -0.00011 0.00003 0.00004 0.00001 -0.00001 -0.00001 -0.00002 0.00005 0.00000 0.00006 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00005 0.00000 0.00006 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00006 0.00004 -0.00003 0.00002 0.00000 -0.00002 -0.00004 0.00001 -0.00006 0.00004 -0.00003 0.00002 0.00000 -0.00002 -0.00004 -0.00006 0.00001 -0.00002 0.00005 -0.00002 0.00001 -0.00007 -0.00004 -0.00006 0.00001 -0.00002 0.00005 -0.00002 0.00000 -0.00007 -0.00004 0.00001 0.00003 -0.00003 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00003 -0.00003 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00003 0.00000 0.00000 -0.00002 0.00003 0.00003 0.00003 0.00004 0.00016 0.00000 0.00016 0.00000 -0.00006 0.00000 -0.00001 -0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00007 -0.00001 0.00007 -0.00001 -0.00001 -0.00007 -0.00001 0.00007 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 -0.00002 -0.00002 -0.00004 0.00000 0.00003 -0.00002 -0.00002 -0.00004 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00167 0.00179 0.00172 0.00184 0.00161 0.00173 -0.00005 -0.00002 0.00008 0.00011 0.00166 0.00178 0.00171 0.00183 0.00160 0.00172 -0.00005 -0.00002 0.00008 0.00010 0.00003 0.00004 0.00004 0.00004 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00013 0.00013 0.00001 0.00001 -0.00015 -0.00024 -0.00003 -0.00011 0.00013 0.00013 0.00001 0.00001 -0.00015 -0.00024 -0.00003 -0.00011 0.00001 0.00002 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00011 0.00004 0.00012 -0.00002 -0.00001 -0.00003 -0.00002 0.00003 0.00011 0.00004 0.00012 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00004 0.00003 0.00003 0.00002 2.86203 2.84335 2.86203 2.84335 2.82579 2.84661 2.07598 2.82579 2.84661 2.07598 2.71178 2.72554 2.72749 2.72554 2.72749 2.67328 2.67414 2.67328 2.67414 2.07391 2.07351 2.07391 2.07351 2.68191 2.73649 2.68191 2.73649 2.67869 2.73828 2.67869 2.73828 2.07427 2.07427 2.07148 2.07148 2.61432 2.07201 2.07201 2.61333 2.07155 2.07155 2.04161 1.97383 2.12858 2.01915 2.04134 2.04161 1.97383 2.12858 2.01914 2.04134 2.09722 2.09793 2.08801 2.09722 2.09793 2.08801 2.08415 2.10803 2.09093 2.08415 2.10803 2.09093 2.00455 2.00761 2.06648 2.08863 2.02788 2.00455 2.00761 2.06648 2.08863 2.02788 2.07956 2.07035 2.13327 2.07956 2.07035 2.13327 2.08301 2.06870 2.13147 2.08301 2.06870 2.13147 2.11373 2.09100 2.07845 2.11374 2.09100 2.07845 2.11102 2.07396 2.09774 2.11102 2.07397 2.09774 2.11559 2.06688 2.10071 2.11559 2.06688 2.10071 2.11654 2.06476 2.10189 2.11654 2.06476 2.10189 -2.82334 0.33175 2.24536 -0.88274 -0.42953 2.72555 0.01316 -2.64512 2.68248 0.02420 -2.82330 0.33179 2.24540 -0.88270 -0.42950 2.72559 0.01316 -2.64512 2.68248 0.02421 -0.00863 3.13974 3.13974 0.00492 -3.13638 0.00486 -0.00152 3.13972 3.13952 -0.00175 0.00467 -3.13660 -3.13637 0.00486 -0.00152 3.13972 3.13952 -0.00175 0.00467 -3.13660 -3.11172 0.02576 0.01651 -3.12920 3.11482 -0.05945 -0.01323 3.09569 -3.11173 0.02575 0.01651 -3.12920 3.11482 -0.05945 -0.01323 3.09568 -0.00910 3.13657 3.13286 -0.00465 0.00277 -3.14133 -3.13919 -0.00011 -0.00910 3.13657 3.13286 -0.00465 0.00277 -3.14134 -3.13919 -0.00011 0.00270 -3.10577 -3.13923 0.03549 -0.00481 3.13923 3.13712 -0.00203 0.00270 -3.10577 -3.13923 0.03549 -0.00481 3.13923 3.13712 -0.00203 -0.00661 3.13754 3.13754 -0.00150 0.00815 -3.13594 -3.13594 0.00315 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.005288 0.001032 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.110598e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 19 20 21 21 22 3 9 4 10 7 9 23 8 10 24 6 11 13 12 14 15 17 16 18 25 26 27 28 15 19 16 20 17 21 18 22 29 30 31 32 20 33 34 22 35 36 1.5144 1.5046 1.5144 1.5046 1.4954 1.5064 1.0986 1.4954 1.5064 1.0986 1.435 1.4423 1.4433 1.4423 1.4433 1.4146 1.4151 1.4146 1.4151 1.0975 1.0973 1.0975 1.0973 1.4192 1.4481 1.4192 1.4481 1.4175 1.449 1.4175 1.449 1.0977 1.0977 1.0962 1.0962 1.3834 1.0965 1.0965 1.3829 1.0962 1.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 7 7 9 2 2 8 8 10 6 6 11 5 5 12 3 3 15 4 4 16 1 1 3 3 25 2 2 4 4 27 5 5 15 6 6 16 5 5 17 6 6 18 7 7 11 8 8 12 7 7 13 8 8 14 11 11 20 12 12 19 13 13 22 14 14 21 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 10 10 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 7 23 9 23 23 8 24 10 24 24 11 13 13 12 14 14 15 17 17 16 18 18 25 26 25 26 26 27 28 27 28 28 15 19 19 16 20 20 17 21 21 18 22 22 11 29 29 12 30 30 13 31 31 14 32 32 20 33 33 19 34 34 22 35 35 21 36 36 116.9765 113.0962 121.9591 115.6847 116.9605 116.9765 113.0961 121.9593 115.6847 116.9605 120.1614 120.2026 119.6348 120.1614 120.2026 119.6348 119.4106 120.7828 119.8022 119.4106 120.7828 119.8021 114.8537 115.0284 118.403 119.6696 116.1875 114.8538 115.0284 118.4031 119.6696 116.1874 119.1496 118.6236 122.2269 119.1495 118.6236 122.2269 119.3476 118.5282 122.1243 119.3476 118.5281 122.1243 121.1083 119.8062 119.0851 121.1083 119.8062 119.0851 120.9516 118.8286 120.1933 120.9516 118.8287 120.1932 121.2139 118.4233 120.3626 121.2139 118.4233 120.3626 121.2684 118.3014 120.4301 121.2684 118.3014 120.4301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 9 9 23 23 7 7 23 23 2 2 10 10 24 24 8 8 24 24 11 11 13 13 6 6 13 13 6 6 11 11 5 5 14 14 5 5 12 12 3 3 17 17 3 3 15 15 4 4 18 18 4 4 16 16 5 5 19 19 5 5 15 15 6 6 20 20 6 6 16 16 5 5 21 21 5 5 17 17 6 6 22 22 6 6 18 18 11 11 33 33 13 13 35 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 21 21 21 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 6 6 6 6 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 18 18 18 18 22 22 22 22 20 20 20 20 22 22 22 15 17 15 17 15 17 25 26 25 26 16 18 16 18 16 18 27 28 27 28 12 14 12 14 15 19 15 19 17 21 17 21 16 20 16 20 18 22 18 22 11 29 11 29 13 31 13 31 12 30 12 30 14 32 14 32 7 29 7 29 20 33 20 33 8 30 8 30 19 34 19 34 7 31 7 31 22 35 22 35 8 32 8 32 21 36 21 36 12 34 12 34 14 36 14 -161.8607 18.9054 128.5512 -50.6827 -24.7027 156.0634 0.7568 -151.5528 153.6904 1.3808 -161.8578 18.9082 128.5541 -50.6798 -24.7 156.066 0.7566 -151.5528 153.6905 1.381 -0.4961 179.8916 179.8916 0.2793 -179.7007 0.2796 -0.0861 179.8941 179.8819 -0.0989 0.2675 -179.7133 -179.7006 0.2796 -0.0861 179.8941 179.8819 -0.0989 0.2675 -179.7132 -178.2961 1.4683 0.9454 -179.2902 178.4746 -3.3929 -0.7563 177.3762 -178.2962 1.4683 0.9454 -179.2902 178.4748 -3.393 -0.7562 177.376 -0.5224 179.7115 179.4981 -0.268 0.1587 -179.986 -179.8616 -0.0063 -0.5224 179.7115 179.4981 -0.268 0.1587 -179.986 -179.8617 -0.0064 0.1532 -177.9539 -179.8667 2.0262 -0.2744 179.8654 179.7454 -0.1148 0.1532 -177.9537 -179.8668 2.0263 -0.2744 179.8654 179.7454 -0.1148 -0.3796 179.7678 179.7679 -0.0847 0.4646 -179.6781 -179.6781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,9,10,11,12,13,14,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3/rA:36OOCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;;s5;s3;s4;s1s3;s2s4;s5;s6;s5;s6;s7s11;s8s12;s7s13;s8s14;s11;s12s19;s13;s14s21;s3;s4;s9;s9;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.367212 0.000000 1.465451 10.777099 0.000000 10.777103 1.465455 10.031838 0.000000 5.125210 6.532635 4.294032 5.737848 0.000000 6.532634 5.125211 5.737844 4.294036 1.443819 0.000000 2.512215 9.298277 1.489652 8.542277 2.804436 4.248255 0.000000 9.298283 2.512214 8.542280 1.489650 4.248261 2.804442 7.052697 0.000000 1.461515 11.592584 1.506930 10.881039 5.227530 6.636608 2.601694 9.403745 0.000000 11.592546 1.461512 10.880999 1.506934 6.636588 5.227516 9.403711 2.601695 11.841297 0.000000 4.938807 7.548533 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8.767287 2.729114 4.675285 3.467698 7.323562 2.167955 9.434233 2.997997 5.945035 3.946861 4.955664 2.184921 7.141656 3.433596 6.357008 1.096177 6.211585 5.394740 4.130448 2.753845 9.491235 3.755821 8.929406 10.496035 2.717591 4.081981 8.097077 4.336363 6.852981 0.000000 6.530153 8.452540 5.124064 7.176333 3.472005 3.953560 4.146412 5.915007 6.325213 8.314574 2.193332 3.463843 4.683116 5.396855 2.737028 4.663769 4.929830 6.209786 1.096463 2.156303 5.943403 6.226568 4.985708 7.244058 6.544333 6.927748 8.317584 9.057050 2.505519 4.824985 6.006075 7.290384 0.000000 8.452546 6.530145 7.176333 5.124064 3.953560 3.472005 5.915006 4.146413 8.314549 6.325243 3.463843 2.193333 5.396855 4.683116 4.663768 2.737029 6.209786 4.929830 2.156303 1.096463 6.226568 5.943403 7.244070 4.985693 8.317537 9.057021 6.544385 6.927782 4.824984 2.505521 7.290385 6.006076 2.491905 0.000000 5.038763 7.362617 5.144730 7.192139 3.471714 3.953570 4.142468 5.913127 5.418746 7.648860 4.682241 5.395841 2.192618 3.465006 4.925207 6.206886 2.732683 4.661989 5.942583 6.226052 1.096216 2.156344 6.124951 8.071550 4.874072 6.497925 7.080124 8.733913 6.006447 7.286302 2.521021 4.841719 6.862689 7.301351 0.000000 7.362606 5.038777 7.192139 5.144730 3.953570 3.471714 5.913126 4.142468 7.648875 5.418720 5.395841 4.682241 3.465006 2.192618 6.206886 4.925207 4.661989 2.732682 6.226052 5.942583 2.156344 1.096216 8.071544 6.124960 7.080151 8.733931 4.874024 6.497898 7.286302 6.006447 4.841722 2.521018 7.301351 6.862689 2.493363 0.000000 0.8348567 0.1385993 0.1210072 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= 235 235 235 235 235 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10986 LenP2D= 35752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.22D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 234 234 234 234 234 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -919.490716648454 -919.575553319479 -0.084836671025 -919.673286447089 -0.097733127610 -919.446105581100 0.227180865989 -919.681737746300 -0.235632165201 -919.706891399822 -0.025153653522 -919.707168523461 -0.000277123639 -919.707172591142 -0.000004067681 -919.706967976209 0.000204614933 -919.706976124897 -0.000008148688 -919.706973299259 0.000002825638 -919.706976786697 -0.000003487438 -919.706976869353 -0.000000082657 -919.706976869701 -0.000000000347 -919.706976869871 -0.000000000170 -919.706976869918 -0.000000000048 -919.706976870 16 9.161412514120e+02 -5.334583055916e+03 1.902111113165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 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. -2.17530613e-05 -1.32999041e+00 -5.28282933e-04 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 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 -0.005066095 0.030386121 -0.016068036 0.005067748 0.030374215 0.016088467 0.004633159 -0.009396430 -0.000014555 -0.004633854 -0.009394904 0.000007411 0.015965008 0.000198070 0.001610295 -0.015965749 0.000198698 -0.001610683 -0.010269594 -0.000656349 -0.001481793 0.010269477 -0.000660463 0.001483763 -0.006816365 -0.007970563 0.008668852 0.006817092 -0.007964300 -0.008673768 0.006810854 -0.014104858 0.000884650 -0.006811498 -0.014104478 -0.000884421 0.007269951 0.012623705 0.001525518 -0.007266333 0.012624589 -0.001525715 -0.001142672 -0.002166898 -0.001134455 0.001142869 -0.002165554 0.001133010 -0.004956681 0.006825393 -0.000327390 0.004956855 0.006825624 0.000326347 -0.023984576 0.003799939 -0.002531290 0.023984790 0.003797822 0.002531568 -0.024826149 -0.003477373 -0.002695900 0.024824952 -0.003480555 0.002696123 -0.002558767 -0.003946814 0.002449861 0.002555786 -0.003945374 -0.002452687 0.005838634 -0.001826473 0.005173477 -0.006070906 -0.005485263 -0.000146429 -0.005839414 -0.001822896 -0.005175586 0.006071100 -0.005485270 0.000141994 -0.002597605 -0.004875398 -0.000455764 0.002597684 -0.004875614 0.000456218 -0.000862183 0.000638728 -0.000454900 0.000862010 0.000638971 0.000455831 -0.001568391 -0.004314554 -0.000169408 0.001567963 -0.004314450 0.000169504 -0.001337241 0.003751139 -0.000146771 0.001338141 0.003751817 0.000146665 0.030386121 0.008462309 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -919.717888475608 -919.717912931565 -0.000024455957 -919.717912608019 0.000000323546 -919.717913136612 -0.000000528593 -919.717913180913 -0.000000044301 -919.717913189279 -0.000000008366 -919.717913189380 -0.000000000101 -919.717913189348 0.000000000032 -919.717913189 8 9.152146903597e+02 -5.302101021500e+03 1.886361953112e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 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 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 -18.779697 -18.779696 -9.965681 -9.965678 -9.955594 -9.955592 -9.925776 -9.925769 -9.925012 -9.924991 -9.923565 -9.923545 -9.922312 -9.922057 -9.915174 -9.914901 -9.914890 -9.914770 -9.912789 -9.912384 -9.909903 -9.909892 -0.968308 -0.968275 -0.819571 -0.784846 -0.760577 -0.742656 -0.702508 -0.692641 -0.684759 -0.650306 -0.633415 -0.614143 -0.596103 -0.580667 -0.572398 -0.569045 -0.558667 -0.534026 -0.488303 -0.480168 -0.471489 -0.471028 -0.448799 -0.448429 -0.436037 -0.433679 -0.420312 -0.396383 -0.393635 -0.385759 -0.385320 -0.375328 -0.360972 -0.358958 -0.357281 -0.352761 -0.347190 -0.339144 -0.335465 -0.331712 -0.322398 -0.311655 -0.308141 -0.299982 -0.288678 -0.285960 -0.254883 -0.253253 -0.235576 -0.224483 -0.220672 -0.207234 -0.187481 -0.091529 -0.067118 -0.045901 -0.024963 -0.012256 0.025617 0.025657 0.042985 0.049997 0.066636 0.089771 0.089857 0.093218 0.093432 0.098333 0.103081 0.107233 0.113116 0.116301 0.133796 0.139516 0.141157 0.151186 0.154782 0.170926 0.181524 0.183303 0.194001 0.196585 0.198565 0.201072 0.214408 0.217284 0.221398 0.227567 0.245921 0.249006 0.253852 0.261530 0.265821 0.266927 0.277808 0.280921 0.281582 0.284308 0.292649 0.296251 0.300150 0.304119 0.307768 0.319392 0.323753 0.324073 0.330084 0.330484 0.333372 0.339730 0.350338 0.353801 0.360639 0.361143 0.362727 0.368171 0.373805 0.376702 0.378802 0.388461 0.392751 0.398006 0.401904 0.405157 0.410408 0.426300 0.431346 0.433228 0.433915 0.439687 0.446037 0.450078 0.450290 0.471031 0.488648 0.490122 0.498921 0.515597 0.524005 0.539587 0.548103 0.564446 0.571905 0.573277 0.585545 0.599611 0.626327 0.634876 0.647735 0.651135 0.669175 0.677531 0.678716 0.680254 0.684699 0.700495 0.717553 0.722928 0.724922 0.771977 0.794449 0.802890 0.809952 0.826615 0.851623 0.871948 0.896178 0.908627 0.913824 0.920023 0.961709 0.965112 0.967257 0.971300 0.978077 0.994140 0.999839 1.038761 1.046043 1.050334 1.060752 1.066877 1.106972 1.118422 1.121749 1.133135 1.141102 1.150648 1.162428 1.186942 1.204684 1.219364 1.238217 1.246710 1.302436 1.316787 1.346645 1.378363 1.387965 1.388294 1.439514 1.455018 1.615525 1.618808 22.243770 22.446543 22.466707 22.512046 22.512098 22.519588 22.578608 22.586920 22.621735 22.630511 22.647196 22.653769 22.701815 22.741849 22.743343 22.760841 22.775346 22.789554 22.789999 22.824987 41.483599 41.487046 29.118421 29.118444 15.956206 15.956582 15.957099 15.957296 15.953746 15.954539 15.951784 15.954120 15.951655 15.954111 15.951276 15.951902 15.953511 15.952582 15.953713 15.954439 15.953461 15.954411 15.952236 15.953366 2.311274 2.311688 1.474295 1.518078 1.519494 1.582587 1.621619 1.714711 1.649393 1.626746 1.842781 1.951861 1.620711 1.535605 1.498338 1.517492 1.392853 1.582946 1.450950 1.104441 1.507836 1.264754 1.302837 1.373736 1.249040 1.411307 1.503719 1.442254 1.344544 1.396629 1.382267 0.940750 1.431159 1.346473 1.358627 1.323795 1.491714 1.692611 1.291561 1.572691 1.581755 1.001297 1.533318 1.662914 1.603174 1.523031 1.135690 1.437435 1.190274 2.125048 2.251739 1.542188 1.248417 1.400402 1.574691 1.404046 1.451426 1.781536 2.051315 2.049884 2.084248 1.543452 2.019833 1.123911 1.413813 1.183443 1.302072 1.164754 1.280013 1.198398 1.200703 1.275231 1.156344 1.273542 1.559995 1.313132 1.663145 1.476607 1.419800 1.639620 1.389751 1.565905 1.316054 1.114445 1.146727 1.376607 1.125873 0.893589 1.442936 1.322646 1.457434 1.419837 1.450024 1.624132 1.670582 1.599944 1.656393 1.771458 1.511956 1.482599 1.829148 1.287763 1.889917 1.658652 1.643423 1.543625 2.008178 1.860705 1.429512 1.837176 1.794365 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57.399107 57.385149 57.391789 57.382320 105.848129 105.847650 9.152146903597D+02 PT4623S 2017-10-12T05:46:47.000+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 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 -0.281868 -0.281884 -0.215181 -0.215186 0.003902 0.003907 0.412842 0.412931 -0.362250 -0.362271 0.485065 0.485055 0.489611 0.489603 -0.667023 -0.667067 -0.627110 -0.627079 -0.488222 -0.488217 -0.485043 -0.485049 0.243478 0.243463 0.233182 0.229505 0.233183 0.229509 0.254603 0.254600 0.288411 0.288408 0.240377 0.240376 0.245720 0.245719 0.00000 -9.95559 -9.92578 -9.92577 -9.92501 -9.92499 -9.92357 -9.92354 -9.92231 -9.92206 -9.91517 -9.91490 -9.91489 -9.91477 -9.91279 -9.91238 -9.90990 -9.90989 -0.96831 -0.96827 -0.81957 -0.78485 -0.76058 -0.74266 -0.70251 -0.69264 -0.68476 -0.65031 -0.63341 -0.61414 -0.59610 -0.58067 -0.57240 -0.56904 -0.55867 -0.53403 -0.48830 -0.48017 -0.47149 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0.74412 0.63249 0.92178 0.94058 0.76159 0.13910 0.24670 0.24521 1.17433 0.81386 0.74412 0.63250 0.92178 0.94058 0.76159 0.13910 0.24669 0.24520 1.17437 0.81396 0.74951 0.57168 0.93272 0.92258 0.75973 0.18206 0.13358 0.25081 1.17437 0.81396 0.74951 0.57168 0.93272 0.92259 0.75973 0.18206 0.13358 0.25081 1.17437 0.81396 0.74983 0.57359 0.93315 0.92398 0.75711 0.17813 0.13872 0.24811 1.17437 0.81396 0.74983 0.57359 0.93315 0.92398 0.75711 0.17813 0.13872 0.24811 0.51662 0.24671 0.51662 0.24671 0.51316 0.25549 0.51375 0.25845 0.51316 0.25549 0.51375 0.25845 0.51520 0.23948 0.51520 0.23948 0.51101 0.21218 0.51101 0.21218 0.51571 0.24589 0.51571 0.24589 0.51537 0.24204 0.51537 0.24204 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 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 -0.301073 -0.301073 -0.230910 -0.230914 0.020730 0.020729 0.499197 0.499211 -0.359255 -0.359256 0.476274 0.476274 0.477850 0.477850 -0.680030 -0.680034 -0.619759 -0.619762 -0.491008 -0.491008 -0.490950 -0.490951 0.236663 0.236663 0.231347 0.227803 0.231347 0.227802 0.245323 0.245322 0.276811 0.276809 0.238402 0.238402 0.242588 0.242588 0.00000 -2.28656090e-05 -1.08516939e+00 -6.25759551e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 -2.7582 -0.0002 2.7582 -119.1115 -113.3075 -134.2894 0.0012 -20.0137 0.0010 3.1246 8.9286 -12.0532 0.0012 -20.0137 0.0010 -0.0076 25.5177 0.0208 0.0042 -94.2683 -0.0011 -0.0045 13.5476 0.0060 -36.0262 -8959.4983 -1500.5691 -266.5568 0.0845 -1007.3716 0.0465 -0.0140 -243.1695 -0.0274 -1798.5639 -1691.6629 -358.6559 0.0064 -76.4144 0.0185 0 -919.7179132 9.167E-9 8.759E-6 2.3230804,6.6381955,-8.9612759,0.0008885,-14.8797105,0.0007225 C01 [X(C20H14O2)] -0.0000229 -1.0851694 -0.0000626 @ -0.000013957 0.000018748 -0.000011678 0.000013758 0.000018608 0.000011694 0.000028471 -0.000032936 0.000009595 -0.000028127 -0.000032687 -0.000009328 -0.000003630 -0.000000803 -0.000000078 0.000003627 -0.000000784 0.000000086 -0.000005344 0.000007232 -0.000006401 0.000005231 0.000007250 0.000006273 -0.000004763 0.000006603 0.000007071 0.000004893 0.000006568 -0.000007264 -0.000011625 0.000008704 -0.000000652 0.000011619 0.000008696 0.000000662 -0.000005383 -0.000006724 -0.000000258 0.000005349 -0.000006748 0.000000235 0.000008513 -0.000010288 -0.000001131 -0.000008487 -0.000010294 0.000001058 -0.000001107 -0.000002703 0.000002693 0.000001100 -0.000002651 -0.000002566 0.000017691 -0.000001021 0.000001638 -0.000017727 -0.000001052 -0.000001638 0.000012084 0.000002118 0.000001798 -0.000012115 0.000002153 -0.000001796 -0.000006956 0.000006080 -0.000003952 0.000006923 0.000006078 0.000003959 0.000005663 0.000002290 -0.000008496 0.000001203 -0.000000081 -0.000006859 -0.000005736 0.000002208 0.000008504 -0.000001234 -0.000000141 0.000006857 -0.000000159 0.000004837 -0.000001578 0.000000158 0.000004815 0.000001575 -0.000001643 -0.000001709 -0.000001341 0.000001676 -0.000001726 0.000001320 0.000000030 -0.000000043 -0.000000886 -0.000000017 -0.000000045 0.000000898 0.000000464 -0.000000274 -0.000001037 -0.000000443 -0.000000278 0.000001025 272.21279999999985 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,9,10,11,12,13,14,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3/rA:36OOCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;;s5;s3;s4;s1s3;s2s4;s5;s6;s5;s6;s7s11;s8s12;s7s13;s8s14;s11;s12s19;s13;s14s21;s3;s4;s9;s9;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000187501 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C20H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,9,10,11,12,13,14,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3/rA:36OOCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;;s5;s3;s4;s1s3;s2s4;s5;s6;s5;s6;s7s11;s8s12;s7s13;s8s14;s11;s12s19;s13;s14s21;s3;s4;s9;s9;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1786.inp" -scrdir="/scratch/" chk=000187501-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 000187501 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000058 0.000018 0.015666 0.004460 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.514808e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1580.8064822405 248 584 248 75 75 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 36 36 36 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 0 272.21279999999985 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,9,10,11,12,13,14,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3/rA:36OOCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;;s5;s3;s4;s1s3;s2s4;s5;s6;s5;s6;s7s11;s8s12;s7s13;s8s14;s11;s12s19;s13;s14s21;s3;s4;s9;s9;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.578413 0.000000 1.514437 10.922215 0.000000 10.922214 1.514438 10.131148 0.000000 5.226728 6.625545 4.348113 5.783091 0.000000 6.625543 5.226730 5.783090 4.348114 1.435009 0.000000 2.565983 9.438785 1.495375 8.636104 2.853049 4.288058 0.000000 9.438784 2.565984 8.636104 1.495375 4.288059 2.853051 7.141107 0.000000 1.504640 11.656644 1.506360 10.997721 5.295523 6.695941 2.624863 9.510542 0.000000 11.656653 1.504638 10.997729 1.506359 6.695948 5.295529 9.510549 2.624865 11.886784 0.000000 5.019555 7.650348 3.826863 6.623095 1.442294 2.493845 2.467772 5.165976 4.962469 7.639208 0.000000 7.650350 5.019552 6.623095 3.826864 2.493846 1.442295 5.165975 2.467773 7.639194 4.962486 2.884358 0.000000 4.349529 7.230455 3.836093 6.630615 1.443324 2.495254 2.464787 5.166503 4.554568 7.383644 2.494408 3.814407 0.000000 7.230450 4.349536 6.630614 3.836093 2.495254 1.443324 5.166503 2.464788 7.383645 4.554560 3.814406 2.494408 2.887172 0.000000 3.844307 8.994881 2.512962 8.017840 2.467471 3.781524 1.414643 6.547110 3.746945 8.997508 1.419203 4.303411 2.847296 4.962699 0.000000 8.994883 3.844300 8.017841 2.512962 3.781525 2.467471 6.547110 1.414642 8.997495 3.746963 4.303412 1.419203 4.962699 2.847296 5.722320 0.000000 2.939931 8.646299 2.530730 8.023227 2.469412 3.782717 1.415090 6.546991 3.200673 8.785275 2.851292 4.963248 1.417518 4.304584 2.448174 6.223823 0.000000 8.646295 2.939940 8.023227 2.530730 3.782718 2.469413 6.546991 1.415090 8.785274 3.200658 4.963248 2.851294 4.304584 1.417519 6.223824 2.448174 5.721893 0.000000 6.324559 7.482643 5.022853 6.264490 2.485610 2.857178 3.804594 4.934985 6.192487 7.383596 1.448092 2.467245 3.807832 4.300440 2.510578 3.770874 4.299108 5.137914 0.000000 7.482649 6.324552 6.264490 5.022853 2.857179 2.485609 4.934984 3.804594 7.383574 6.192511 2.467246 1.448091 4.300440 3.807832 3.770873 2.510579 5.137914 4.299108 1.383444 0.000000 5.245305 6.595176 5.039182 6.277185 2.486072 2.857452 3.802564 4.933050 5.535906 6.842025 3.807686 4.299688 1.449029 2.468279 4.296028 5.135113 2.508691 3.769141 4.971404 5.160238 0.000000 6.595168 5.245315 6.277185 5.039182 2.857453 2.486073 4.933050 3.802565 6.842036 5.535891 4.299689 3.807688 2.468280 1.449030 5.135114 4.296028 3.769141 2.508691 5.160239 4.971405 1.382925 0.000000 2.192175 11.548353 1.098567 10.648927 4.923261 6.335326 2.206130 9.164228 2.230806 11.535938 4.126105 6.999079 4.649705 7.321882 2.718568 8.414434 3.453299 8.678929 5.106341 6.434884 5.937653 7.112107 0.000000 11.548349 2.192176 10.648924 1.098567 6.335324 4.923259 9.164224 2.206129 11.535926 2.230805 6.999073 4.126097 7.321882 4.649708 8.414427 2.718556 8.678928 3.453304 6.434874 5.106329 7.112110 5.937659 11.103320 0.000000 2.203738 11.164330 2.246395 10.613907 5.104335 6.423925 2.836223 9.150642 1.097465 11.516559 4.997485 7.450749 4.245968 6.972352 3.991191 8.746911 3.019786 8.350919 6.276028 7.349962 5.057914 6.341562 3.157269 11.171164 0.000000 2.205643 12.681567 2.260403 11.993619 6.285289 7.689832 3.566105 10.506480 1.097257 12.921031 5.811521 8.555556 5.626720 8.434173 4.517219 9.930399 4.283228 9.827624 6.935194 8.185048 6.627895 7.926152 2.547801 12.490454 1.863131 0.000000 11.164346 2.203738 10.613922 2.246396 6.423939 5.104347 9.150657 2.836229 11.516567 1.097467 7.450776 4.997517 6.972351 4.245955 8.746936 3.991223 8.350921 3.019761 7.350002 6.276071 6.341541 5.057884 11.171184 3.157270 11.174435 12.573719 0.000000 12.681576 2.205642 11.993626 2.260402 7.689838 6.285294 10.506486 3.566106 12.921031 1.097257 8.555571 5.811538 8.434170 5.626711 9.930412 4.517237 9.827623 4.283214 8.185071 6.935219 7.926139 6.627877 12.490466 2.547799 12.573711 13.946809 1.863131 0.000000 4.180255 9.815071 2.717394 8.746800 3.460358 4.665329 2.179398 7.312624 3.970413 9.773690 2.175668 4.941065 3.944943 5.938204 1.097664 6.344251 3.442168 7.133723 2.737948 4.115327 5.393667 6.207066 2.491766 9.045981 4.409009 4.513658 9.572131 10.657866 0.000000 9.815075 4.180245 8.746800 2.717393 4.665331 3.460359 7.312624 2.179398 9.773673 3.970440 4.941066 2.175668 5.938204 3.944943 6.344251 1.097664 7.133723 3.442169 4.115328 2.737948 6.207065 5.393668 9.045990 2.491747 9.572099 10.657847 4.409054 4.513687 6.823234 0.000000 2.542543 9.257270 2.729111 8.767289 3.467698 4.675286 2.167953 7.323564 2.998026 9.434232 3.946860 5.945036 2.184922 4.955665 3.433595 7.141657 1.096177 6.357010 5.394739 6.211584 2.753847 4.130451 3.755808 9.491237 2.717649 4.082008 8.929403 10.496032 4.336362 8.097078 0.000000 9.257262 2.542563 8.767287 2.729115 4.675285 3.467699 7.323562 2.167955 9.434232 2.997998 5.945035 3.946861 4.955664 2.184921 7.141655 3.433596 6.357008 1.096177 6.211584 5.394740 4.130448 2.753844 9.491235 3.755822 8.929406 10.496035 2.717591 4.081981 8.097077 4.336364 6.852980 0.000000 6.530153 8.452539 5.124064 7.176333 3.472005 3.953559 4.146412 5.915007 6.325213 8.314574 2.193333 3.463843 4.683115 5.396854 2.737028 4.663769 4.929830 6.209786 1.096463 2.156303 5.943402 6.226568 4.985708 7.244058 6.544332 6.927749 8.317583 9.057049 2.505520 4.824985 6.006075 7.290384 0.000000 8.452547 6.530144 7.176333 5.124064 3.953561 3.472006 5.915007 4.146414 8.314549 6.325242 3.463844 2.193333 5.396855 4.683116 4.663769 2.737030 6.209786 4.929831 2.156303 1.096464 6.226568 5.943404 7.244071 4.985693 8.317538 9.057022 6.544385 6.927782 4.824984 2.505521 7.290385 6.006076 2.491905 0.000000 5.038763 7.362617 5.144730 7.192139 3.471714 3.953571 4.142468 5.913127 5.418745 7.648860 4.682241 5.395842 2.192619 3.465006 4.925208 6.206886 2.732683 4.661989 5.942583 6.226052 1.096216 2.156344 6.124952 8.071550 4.874072 6.497925 7.080124 8.733913 6.006448 7.286303 2.521021 4.841719 6.862689 7.301352 0.000000 7.362607 5.038777 7.192139 5.144730 3.953570 3.471714 5.913126 4.142468 7.648875 5.418720 5.395841 4.682241 3.465006 2.192618 6.206886 4.925206 4.661989 2.732682 6.226051 5.942582 2.156344 1.096215 8.071544 6.124960 7.080151 8.733930 4.874023 6.497897 7.286302 6.006447 4.841722 2.521018 7.301350 6.862689 2.493363 0.000000 C20H14O2 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 0 272.21279999999985 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,9,10,11,12,13,14,7,8,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3/rA:36OOCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2;;s5;s3;s4;s1s3;s2s4;s5;s6;s5;s6;s7s11;s8s12;s7s13;s8s14;s11;s12s19;s13;s14s21;s3;s4;s9;s9;s10;s10;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8348568 0.1385993 0.1210072 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= 12880 NPrTT= 66934 LenC2= 10986 LenP2D= 35752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.22D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 234 234 234 234 234 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -919.517846345434 -919.588765014167 -0.070918668733 -919.681284748706 -0.092519734539 -919.702279871872 -0.020995123167 -919.717469957413 -0.015190085540 -919.717843162987 -0.000373205574 -919.717891851206 -0.000048688219 -919.717903758952 -0.000011907746 -919.717871367092 0.000032391861 -919.717881850357 -0.000010483265 -919.717879425349 0.000002425008 -919.717882264977 -0.000002839628 -919.717882342243 -0.000000077266 -919.717882342907 -0.000000000664 -919.717882343057 -0.000000000150 -919.717882343118 -0.000000000061 -919.717882343 16 9.152148853029e+02 -5.302101657336e+03 1.886362407450e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206518 IEndB= 206518 NGot= 402653184 MDV= 402525059 LenX= 402525059 LenY= 402463114 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652572 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= 750000000 NMat= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 1.64D+03 3.26D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 5.07D+02 4.64D+00. 108 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 2.71D+00 1.30D-01. 108 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 1.87D-03 3.63D-03. 89 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 3.43D-07 4.12D-05. 13 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 4.37D-11 6.14D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 8.20D-15 9.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 536 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 417.673 0.000 227.986 4.805 0.000 104.949 897.633 0.001 529.398 -15.197 0.000 180.127 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4516.600S 2017-10-12T06:05:45.000+02:00 -18.77969 -18.77969 -9.96568 -9.96567 -9.95559 -9.95559 -9.92577 -9.92577 -9.92501 -9.92498 -9.92356 -9.92354 -9.92231 -9.92205 -9.91517 -9.91490 -9.91489 -9.91477 -9.91279 -9.91238 -9.90990 -9.90989 -0.96831 -0.96827 -0.81957 -0.78484 -0.76057 -0.74265 -0.70250 -0.69264 -0.68476 -0.65030 -0.63341 -0.61414 -0.59610 -0.58066 -0.57240 -0.56904 -0.55866 -0.53402 -0.48830 -0.48017 -0.47149 -0.47103 -0.44880 -0.44843 -0.43604 -0.43368 -0.42031 -0.39638 -0.39363 -0.38576 -0.38532 -0.37532 -0.36097 -0.35896 -0.35728 -0.35276 -0.34719 -0.33914 -0.33546 -0.33171 -0.32240 -0.31165 -0.30814 -0.29998 -0.28867 -0.28596 -0.25488 -0.25325 -0.23557 -0.22448 -0.22067 -0.20723 -0.18748 -0.09153 -0.06711 -0.04590 -0.02496 -0.01225 0.02562 0.02566 0.04299 0.05000 0.06664 0.08977 0.08986 0.09322 0.09343 0.09833 0.10308 0.10724 0.11312 0.11631 0.13379 0.13952 0.14117 0.15119 0.15478 0.17093 0.18153 0.18331 0.19401 0.19659 0.19857 0.20109 0.21442 0.21729 0.22142 0.22760 0.24595 0.24904 0.25389 0.26154 0.26586 0.26694 0.27784 0.28093 0.28160 0.28432 0.29267 0.29627 0.30016 0.30413 0.30779 0.31940 0.32376 0.32409 0.33009 0.33050 0.33340 0.33975 0.35034 0.35383 0.36065 0.36111 0.36271 0.36819 0.37381 0.37670 0.37881 0.38847 0.39277 0.39801 0.40190 0.40516 0.41043 0.42634 0.43137 0.43324 0.43391 0.43970 0.44606 0.45009 0.45029 0.47101 0.48865 0.49012 0.49893 0.51559 0.52402 0.53957 0.54811 0.56443 0.57189 0.57328 0.58556 0.59961 0.62633 0.63488 0.64773 0.65113 0.66918 0.67754 0.67871 0.68026 0.68471 0.70051 0.71757 0.72293 0.72492 0.77199 0.79445 0.80290 0.80996 0.82661 0.85160 0.87196 0.89617 0.90863 0.91384 0.92002 0.96171 0.96512 0.96726 0.97130 0.97808 0.99414 0.99985 1.03877 1.04606 1.05033 1.06080 1.06690 1.10698 1.11844 1.12177 1.13318 1.14112 1.15066 1.16244 1.18697 1.20471 1.21938 1.23825 1.24674 1.30245 1.31684 1.34664 1.37838 1.38798 1.38831 1.43950 1.45501 1.61553 1.61881 22.24378 22.44655 22.46671 22.51205 22.51210 22.51959 22.57861 22.58693 22.62174 22.63052 22.64720 22.65377 22.70182 22.74186 22.74335 22.76084 22.77535 22.78956 22.79000 22.82499 41.48360 41.48705 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 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 -0.301081 -0.301081 -0.230890 -0.230893 0.020813 0.020812 0.499214 0.499228 -0.359271 -0.359272 0.476336 0.476337 0.477909 0.477908 -0.680057 -0.680061 -0.619931 -0.619934 -0.491041 -0.491040 -0.490987 -0.490989 0.236650 0.236650 0.231342 0.227799 0.231341 0.227799 0.245333 0.245333 0.276851 0.276849 0.238412 0.238412 0.242599 0.242600 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 O O C C C C C C C C C C C C C C C C C C C C -0.301081 -0.301081 0.005760 0.005757 0.020813 0.020812 0.499214 0.499228 0.099870 0.099868 0.476336 0.476337 0.477909 0.477908 -0.434724 -0.434728 -0.343080 -0.343085 -0.252629 -0.252629 -0.248389 -0.248390 0.00000 7.44081282e-06 1.08517536e+00 -2.41529597e-05 4.17673126e+02 4.29402397e-04 2.27986096e+02 4.80464276e+00 1.79656254e-04 1.04949132e+02 -7.8699 -0.0009 -0.0008 -0.0007 0.9939 10.9723 32.4862 44.6034 63.3377 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.4068 44.5984 63.3173 97.2435 107.9066 147.8782 158.0316 160.9690 222.4401 225.8108 250.2114 272.1367 330.4130 358.5252 375.1499 398.6625 444.0452 463.4159 485.2288 492.3470 497.9727 509.6426 539.5782 556.6176 578.4995 585.9072 610.8854 648.5735 674.2389 695.2932 725.3861 738.4155 743.4592 781.3894 789.3436 803.8593 805.9636 819.8792 830.4534 837.0352 889.8758 903.9033 908.4266 918.7151 921.2707 936.6067 983.2588 984.8667 987.5549 989.0550 1004.9029 1011.1113 1020.0206 1020.5455 1096.5837 1097.7078 1105.0416 1106.2715 1127.0362 1132.0021 1167.7529 1173.7457 1182.1322 1214.2086 1223.1978 1224.5223 1243.2089 1279.2347 1288.5009 1335.9415 1349.0203 1366.5618 1382.8571 1389.0167 1413.2926 1436.5444 1442.1940 1450.8783 1469.7631 1471.9679 1472.9772 1485.4490 1485.8667 1581.9805 1596.1480 1603.1233 1620.5472 1640.1876 3058.4809 3058.5217 3089.2955 3089.4058 3115.2873 3116.2363 3119.2671 3122.4914 3138.1257 3138.1769 3143.5656 3147.2230 3168.9598 3169.0301 6.6346 4.2533 3.4947 4.5309 5.4606 5.2393 4.2194 4.3470 4.2109 6.3727 3.5168 5.5076 6.0731 5.0093 4.5471 3.5046 4.1930 7.4597 4.7334 6.6049 4.4180 3.9851 3.0036 6.9216 5.9892 4.0575 3.3542 3.2652 3.2630 3.7341 8.0856 2.4893 7.6416 4.4262 4.9551 4.8714 3.8325 1.5038 1.4062 3.1999 1.8290 1.9260 1.7416 1.7830 1.8978 1.7304 1.6588 2.2290 7.4685 1.5024 2.4139 1.9762 1.1835 1.1996 1.3802 1.3355 1.3076 1.3052 2.7865 1.6044 1.5236 1.3445 1.2908 1.5477 1.8066 1.8931 1.4185 1.5531 2.1754 2.9759 2.1181 4.4769 1.7557 5.4114 2.3181 7.4942 7.7729 4.2390 1.2821 1.1877 3.1900 3.1725 7.2653 4.7284 8.2596 6.5907 6.1118 7.5584 1.0521 1.0521 1.0905 1.0905 1.0907 1.0913 1.0867 1.0864 1.0913 1.0917 1.0981 1.0979 1.1196 1.1196 0.0041 0.0050 0.0083 0.0252 0.0375 0.0675 0.0621 0.0664 0.1228 0.1915 0.1297 0.2403 0.3906 0.3794 0.3770 0.3282 0.4871 0.9439 0.6566 0.9433 0.6455 0.6098 0.5152 1.2635 1.1809 0.8207 0.7375 0.8092 0.8740 1.0636 2.5067 0.7997 2.4886 1.5923 1.8190 1.8547 1.4668 0.5956 0.5714 1.3209 0.8534 0.9271 0.8468 0.8867 0.9490 0.8944 0.9449 1.2738 4.2915 0.8659 1.4362 1.1904 0.7255 0.7361 0.9779 0.9481 0.9408 0.9411 2.0854 1.2113 1.2241 1.0913 1.0628 1.3444 1.5926 1.6724 1.2917 1.4975 2.1280 3.1293 2.2711 4.9259 1.9781 6.1514 2.7280 9.1119 9.5253 5.2575 1.6318 1.5162 4.0778 4.1244 9.4507 6.9722 12.3981 9.9797 9.4567 11.9803 5.7985 5.7986 6.1318 6.1325 6.2364 6.2439 6.2296 6.2407 6.3320 6.3347 6.3935 6.4069 6.6246 6.6248 0.3210 4.2900 7.3818 0.2188 1.2717 5.5448 0.0022 12.1602 9.0140 0.0864 0.6753 0.1017 2.9458 0.3015 10.3155 0.0662 0.8696 0.6504 7.3440 0.4704 0.7408 0.0102 0.2701 1.5842 1.9788 19.1530 0.8282 1.3118 0.7102 0.0001 20.3198 38.5417 9.8535 14.7879 4.5609 19.7588 26.0607 16.7045 8.0776 0.5017 0.0295 77.5117 0.4065 14.7361 1.2244 59.4689 0.0102 0.0038 4.3202 0.0153 0.2267 21.9279 6.5485 0.0646 13.7992 3.7409 0.7739 4.3609 0.1068 2.0427 18.7265 0.0010 23.5067 1.0317 5.8692 0.5155 4.9290 8.5266 3.2681 0.4774 17.9719 0.3182 6.5885 6.3118 3.8748 0.2553 0.0009 10.3993 1.4573 5.5950 0.0909 0.6924 0.0270 0.3989 0.4393 2.0627 47.7058 0.0685 68.4859 1.6289 31.2702 15.8411 9.8716 14.4324 6.8414 0.8743 0.2533 0.7007 38.7438 20.2359 70.2820 10.0220 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 0.04 -0.05 0.26 0.04 0.05 0.26 0.01 -0.01 0.08 0.01 0.01 0.08 0.00 0.00 -0.11 0.00 0.00 -0.11 0.01 -0.01 -0.02 0.01 0.01 -0.02 -0.07 0.08 0.22 -0.07 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