Gaussian 09 GINC-KIMIK2063 CBGUSER 000193862 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 373.0222829999999 0 1 AuxInfo=1/0/N:23,22,21,20,18,19,17,15,14,16,11,12,13,7,8,9,10,4,6,5,3,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1,17.1,21.4,22.4,23.4/rA:34P4P4P4OOOOO1OO1OOO1C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1s2;s2s3;s1;s1;s2;s2;s3;s3;s3;;s14;s4;s14s16;s15;s16s18;s14;s15;s20;s21s22;s17;s18;s19;s20;s21;s22;s23;s7;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11235.inp" -scrdir="/scratch/" chk=000193862.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 000193862 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 31 31 31 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 2 3 3 3 3 4 7 9 11 12 14 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 4 5 7 8 5 6 9 10 6 11 12 13 16 31 32 33 34 15 17 20 18 21 17 19 24 19 25 26 22 27 23 28 23 29 30 1.6379 1.6478 1.6316 1.4553 1.6432 1.6512 1.6182 1.446 1.6448 1.6236 1.6588 1.4526 1.3972 0.9973 1.0155 1.0019 0.9982 1.4208 1.4309 1.4315 1.4342 1.43 1.3725 1.43 1.0964 1.369 1.091 1.0903 1.3719 1.0966 1.373 1.0896 1.4257 1.0903 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 7 5 5 5 6 6 9 6 6 6 11 11 12 1 1 2 1 2 3 3 15 15 17 14 14 18 4 4 17 14 14 16 15 15 19 16 16 18 14 14 22 15 15 23 20 20 23 21 21 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 7 9 11 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 7 8 7 8 8 6 9 10 9 10 10 11 12 13 12 13 13 16 2 3 31 32 33 34 17 20 20 18 21 21 17 19 19 16 24 24 19 25 25 18 26 26 22 27 27 23 28 28 23 29 29 22 30 30 98.5242 98.2181 120.8586 102.0246 116.1579 117.4252 97.7407 99.1311 119.5658 101.5359 115.5104 119.5335 96.5159 95.7842 122.5384 103.4017 117.8141 116.5613 117.9122 140.9843 137.4479 117.6872 117.2338 117.108 118.0891 119.8002 119.2317 120.96 119.4338 119.1101 121.4559 123.9334 112.7557 123.1618 118.2499 118.1614 123.5845 120.7354 118.6382 120.6263 118.6067 118.4556 122.9339 120.3429 118.2609 121.3942 120.4684 118.6891 120.8417 120.4677 120.7386 118.7934 120.3749 120.8899 118.7348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 8 4 7 8 4 5 8 6 9 10 5 9 10 5 6 10 11 12 13 6 12 13 6 11 13 1 1 17 17 20 20 15 15 20 20 15 15 17 17 14 14 21 21 14 14 18 18 4 4 19 19 4 4 17 17 15 15 25 25 14 14 27 27 15 15 28 28 20 20 29 29 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 4 4 4 5 5 5 7 7 7 5 5 5 6 6 6 9 9 9 6 6 6 11 11 11 12 12 12 16 16 15 15 15 15 17 17 17 17 20 20 20 20 18 18 18 18 21 21 21 21 17 17 17 17 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 16 16 16 2 2 2 31 31 31 1 1 1 3 3 3 32 32 32 2 2 2 33 33 33 34 34 34 17 19 18 21 18 21 16 24 16 24 22 27 22 27 19 25 19 25 23 28 23 28 14 24 14 24 18 26 18 26 16 26 16 26 23 29 23 29 22 30 22 30 21 30 21 30 37.0012 140.5628 -90.5044 165.4885 65.1358 -63.8608 141.9569 -117.4467 10.7482 106.7414 -150.1816 -18.4853 40.5739 -60.4489 168.6435 -51.9675 47.9389 176.3157 143.5961 39.3523 -87.3571 -22.4249 75.1309 -154.6722 -144.0877 117.7841 -13.1644 51.8173 -132.5047 -0.4138 179.7568 -179.3826 0.788 -0.5812 178.7034 178.3694 -2.346 -0.6276 178.8787 -179.5841 -0.0778 1.0863 -178.9274 -179.0884 0.8979 -0.446 179.2223 179.7282 -0.6035 176.2093 -3.0336 0.9712 -178.2717 -176.0363 3.2785 -0.3198 178.995 -0.7298 179.988 179.2842 0.002 0.1095 -179.6846 -179.3811 0.8248 -0.0735 179.6933 -179.7346 0.0322 0.2463 -179.5255 -179.9556 0.2726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 204 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 34 34 34 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= 14878 NPrTT= 74433 LenC2= 12773 LenP2D= 38668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.12D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00178 0.00238 0.01016 0.01109 0.01471 0.01667 0.01724 0.01805 0.01895 0.01932 0.01966 0.02012 0.02037 0.02095 0.02108 0.02134 0.02191 0.02200 0.02290 0.02405 0.03116 0.04487 0.05923 0.06748 0.08936 0.10449 0.11612 0.12647 0.12996 0.13344 0.13841 0.14473 0.15358 0.15616 0.15953 0.15998 0.15999 0.16005 0.16014 0.16040 0.16089 0.16251 0.16707 0.17403 0.17991 0.19259 0.19957 0.21078 0.22007 0.22336 0.22680 0.23732 0.24167 0.24462 0.24612 0.25718 0.26480 0.27149 0.32066 0.34118 0.34203 0.34700 0.34779 0.34784 0.34864 0.34892 0.36425 0.37340 0.37983 0.38365 0.39038 0.39695 0.40089 0.41061 0.41439 0.41990 0.42351 0.44523 0.45072 0.45962 0.46602 0.47631 0.48233 0.48483 0.48573 0.48849 0.49156 0.50134 0.54284 0.59018 0.66019 0.91405 0.94851 0.96886 3.39618 RFO step: Lambda=-1.63357314D-07. 1 2 3 0.00140245 0.00000367 0.00000000 0.00000071 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 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 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 3.26033 3.26305 3.25813 2.97335 3.26426 3.32616 3.19623 2.96312 3.26050 3.20886 3.29535 2.97735 2.70173 1.87413 1.92467 1.87713 1.89844 2.74160 2.70548 2.72165 2.71220 2.71033 2.62977 2.69722 2.06922 2.63595 2.07051 2.06661 2.64738 2.07370 2.64090 2.07186 2.70625 2.06998 2.06901 1.73427 1.84145 1.99168 1.73447 2.08033 2.03742 1.68457 1.84167 2.05494 1.78783 1.99755 2.04633 1.72054 1.68670 2.15307 1.87724 2.00021 1.98179 2.15004 2.36339 2.26870 1.99678 1.95886 2.00473 2.00539 2.08526 2.07788 2.11934 2.07668 2.07587 2.13052 2.07975 2.06374 2.13888 2.07882 2.09983 2.10396 2.11086 2.07871 2.09348 2.07537 2.08247 2.12531 2.10201 2.07211 2.10809 2.11098 2.07430 2.09787 2.10196 2.09330 2.08783 2.09754 2.09856 2.08709 -0.62784 1.16185 -2.86161 2.47263 0.59516 -1.63750 2.17859 -2.31504 -0.05398 2.78625 -1.66656 0.65592 0.98358 -0.89293 -3.12645 -1.27987 0.47383 2.67607 2.58161 0.68010 -1.48295 -0.21701 1.52503 -2.53661 -2.66366 1.85312 -0.37912 1.53047 -1.65349 -0.01006 3.11563 -3.11172 0.01396 -0.01707 -3.12252 3.08361 -0.02184 -0.00209 -3.09654 -3.10294 0.08579 0.02623 -3.13290 -3.09893 0.02512 -0.01817 3.13298 3.10700 -0.02504 3.12690 -0.05092 0.02958 3.13495 -3.11144 0.03873 -0.01374 3.13643 -0.01483 3.11797 -3.13873 -0.00593 -0.00607 -3.13288 3.08740 -0.03941 0.01023 -3.13506 -3.14106 -0.00315 0.00211 -3.13582 3.12897 -0.00896 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00004 -0.00005 -0.00002 -0.00004 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 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 0.00000 0.00000 0.00000 0.00009 -0.00001 -0.00003 0.00004 -0.00005 -0.00001 0.00006 -0.00003 0.00000 0.00004 -0.00006 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00011 0.00010 -0.00003 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00006 -0.00005 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00003 -0.00008 0.00001 -0.00001 0.00001 -0.00003 0.00007 0.00002 -0.00008 -0.00003 -0.00005 -0.00002 -0.00001 -0.00001 -0.00002 0.00004 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 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 0.00000 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 0.00004 -0.00010 0.00011 -0.00003 0.00004 0.00001 0.00000 -0.00004 -0.00012 -0.00003 0.00004 -0.00003 0.00000 0.00000 0.00004 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00043 -0.00020 -0.00028 0.00019 -0.00005 -0.00009 0.00011 0.00002 -0.00002 -0.00001 -0.00002 0.00012 -0.00007 0.00001 -0.00003 -0.00005 0.00002 -0.00035 -0.00011 0.00022 0.00005 0.00003 0.00010 0.00003 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-0.00001 0.00000 -0.00230 -0.00254 -0.00236 0.00095 0.00059 0.00074 -0.00228 -0.00238 -0.00238 0.00043 0.00040 0.00046 -0.00031 -0.00026 -0.00017 0.00048 0.00047 0.00032 -0.00001 0.00001 -0.00005 0.00035 0.00030 0.00031 -0.00034 -0.00031 -0.00027 0.00204 0.00206 -0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00009 0.00000 -0.00008 0.00003 0.00000 -0.00002 -0.00005 -0.00002 0.00000 0.00003 0.00005 0.00008 0.00009 0.00004 0.00006 -0.00007 -0.00002 -0.00005 0.00000 0.00001 -0.00004 0.00004 -0.00001 -0.00001 -0.00002 0.00008 0.00006 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00000 3.26032 3.26312 3.25822 2.97329 3.26431 3.32619 3.19625 2.96306 3.26042 3.20889 3.29532 2.97730 2.70173 1.87414 1.92464 1.87714 1.89838 2.74160 2.70550 2.72164 2.71220 2.71032 2.62974 2.69723 2.06922 2.63594 2.07052 2.06660 2.64736 2.07370 2.64089 2.07186 2.70624 2.06997 2.06901 1.73418 1.84188 1.99149 1.73418 2.08052 2.03739 1.68457 1.84163 2.05509 1.78781 1.99746 2.04631 1.72053 1.68666 2.15312 1.87724 2.00017 1.98183 2.14951 2.36289 2.26872 1.99666 1.95887 2.00467 2.00542 2.08526 2.07789 2.11933 2.07668 2.07587 2.13053 2.07958 2.06389 2.13890 2.07881 2.09983 2.10397 2.11087 2.07870 2.09348 2.07535 2.08250 2.12530 2.10200 2.07210 2.10811 2.11098 2.07430 2.09787 2.10196 2.09331 2.08782 2.09755 2.09855 2.08709 -0.63014 1.15931 -2.86398 2.47357 0.59575 -1.63676 2.17631 -2.31743 -0.05635 2.78668 -1.66616 0.65638 0.98327 -0.89320 -3.12662 -1.27939 0.47430 2.67639 2.58160 0.68011 -1.48299 -0.21666 1.52533 -2.53630 -2.66399 1.85281 -0.37939 1.53250 -1.65142 -0.01009 3.11564 -3.11174 0.01399 -0.01707 -3.12254 3.08360 -0.02186 -0.00209 -3.09663 -3.10294 0.08571 0.02626 -3.13291 -3.09895 0.02507 -0.01820 3.13298 3.10702 -0.02499 3.12698 -0.05083 0.02963 3.13501 -3.11151 0.03871 -0.01378 3.13644 -0.01482 3.11793 -3.13869 -0.00594 -0.00608 -3.13291 3.08748 -0.03935 0.01023 -3.13503 -3.14108 -0.00315 0.00212 -3.13583 3.12899 -0.00896 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000025 0.007498 0.001405 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.480958e-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 1 1 1 1 2 2 2 2 3 3 3 3 4 7 9 11 12 14 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 4 5 7 8 5 6 9 10 6 11 12 13 16 31 32 33 34 15 17 20 18 21 17 19 24 19 25 26 22 27 23 28 23 29 30 1.7253 1.7267 1.7241 1.5734 1.7274 1.7601 1.6914 1.568 1.7254 1.6981 1.7438 1.5755 1.4297 0.9917 1.0185 0.9933 1.0046 1.4508 1.4317 1.4402 1.4352 1.4342 1.3916 1.4273 1.095 1.3949 1.0957 1.0936 1.4009 1.0974 1.3975 1.0964 1.4321 1.0954 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 7 5 5 5 6 6 9 6 6 6 11 11 12 1 1 2 1 2 3 3 15 15 17 14 14 18 4 4 17 14 14 16 15 15 19 16 16 18 14 14 22 15 15 23 20 20 23 21 21 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 7 9 11 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 7 8 7 8 8 6 9 10 9 10 10 11 12 13 12 13 13 16 2 3 31 32 33 34 17 20 20 18 21 21 17 19 19 16 24 24 19 25 25 18 26 26 22 27 27 23 28 28 23 29 29 22 30 30 99.3666 105.5073 114.1148 99.378 119.194 116.7354 96.5186 105.5198 117.7392 102.4353 114.4511 117.2459 98.5796 96.6406 123.3617 107.5582 114.6038 113.5484 123.1884 135.4125 129.9871 114.4073 112.2346 114.8623 114.9004 119.4766 119.0536 121.4291 118.985 118.9387 122.0697 119.1608 118.2435 122.5488 119.1075 120.3115 120.5482 120.9432 119.1014 119.9478 118.9099 119.3168 121.7714 120.4361 118.723 120.7849 120.9505 118.8484 120.1988 120.4337 119.9373 119.6236 120.1799 120.2385 119.5812 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 5 7 8 4 7 8 4 5 8 6 9 10 5 9 10 5 6 10 11 12 13 6 12 13 6 11 13 1 1 17 17 20 20 15 15 20 20 15 15 17 17 14 14 21 21 14 14 18 18 4 4 19 19 4 4 17 17 15 15 25 25 14 14 27 27 15 15 28 28 20 20 29 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 4 4 4 5 5 5 7 7 7 5 5 5 6 6 6 9 9 9 6 6 6 11 11 11 12 12 12 16 16 15 15 15 15 17 17 17 17 20 20 20 20 18 18 18 18 21 21 21 21 17 17 17 17 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 16 16 16 2 2 2 31 31 31 1 1 1 3 3 3 32 32 32 2 2 2 33 33 33 34 34 34 17 19 18 21 18 21 16 24 16 24 22 27 22 27 19 25 19 25 23 28 23 28 14 24 14 24 18 26 18 26 16 26 16 26 23 29 23 29 22 30 22 30 21 30 21 -35.9726 66.5694 -163.9583 141.6711 34.1002 -93.822 124.8243 -132.6422 -3.0927 159.6406 -95.4868 37.5813 56.3551 -51.1613 -179.1323 -73.3312 27.1486 153.3274 147.9152 38.967 -84.9667 -12.4335 87.3777 -145.3371 -152.6163 106.1759 -21.7218 87.6893 -94.7379 -0.5763 178.5122 -178.2884 0.8001 -0.9781 -178.9074 176.678 -1.2513 -0.1195 -177.4186 -177.7853 4.9156 1.5031 -179.5021 -177.5556 1.4393 -1.0413 179.5065 178.0177 -1.4344 179.1582 -2.9175 1.695 179.6192 -178.2724 2.219 -0.787 179.7044 -0.8496 178.6464 -179.836 -0.34 -0.348 -179.5009 176.8949 -2.258 0.5859 -179.6255 -179.9693 -0.1807 0.121 -179.669 179.2765 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 373.0222829999999 AuxInfo=1/0/N:23,22,21,20,18,19,17,15,14,16,11,12,13,7,8,9,10,4,6,5,3,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1,17.1,21.4,22.4,23.4/rA:34P4P4P4OOOOO1OO1OOO1C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1s2;s2s3;s1;s1;s2;s2;s3;s3;s3;;s14;s4;s14s16;s15;s16s18;s14;s15;s20;s21s22;s17;s18;s19;s20;s21;s22;s23;s7;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.102092 0.000000 4.429064 3.071371 0.000000 1.637938 4.119511 4.973810 0.000000 1.647761 1.643250 3.263361 2.489592 0.000000 3.824630 1.651241 1.644776 4.771343 2.481493 0.000000 1.631602 3.589572 5.733153 2.471635 2.549006 4.801018 0.000000 1.455287 3.781893 4.545454 2.691833 2.635762 4.061476 2.639560 0.000000 4.076625 1.618201 3.487871 4.579422 2.482502 2.532567 4.420138 5.058762 0.000000 3.662093 1.445978 4.235109 4.965336 2.671324 2.621844 3.679422 4.146091 2.648818 0.000000 5.928123 4.002930 1.623627 6.574386 4.666245 2.438759 7.122924 5.960303 4.251066 4.914502 0.000000 4.659657 3.208020 1.658757 4.779010 3.285065 2.450853 5.795808 5.231452 2.830338 4.594063 2.576060 0.000000 4.322517 3.985978 1.452578 4.743208 3.652563 2.717602 5.848891 4.111452 4.631499 5.088212 2.635730 2.648825 0.000000 4.520956 5.222988 3.783130 3.722370 4.154365 4.806189 5.889211 4.976454 5.157215 6.593165 5.129895 3.228430 3.286995 0.000000 5.238467 5.767435 4.692644 4.176834 4.756099 5.588308 6.360359 5.977080 5.320017 7.169169 5.927139 3.663120 4.512850 1.420805 0.000000 2.603398 4.231096 4.361954 1.397217 2.720073 4.561775 3.686276 3.513461 4.370440 5.382547 5.951732 3.897231 4.119887 2.406311 2.786753 0.000000 3.152728 4.420818 3.600790 2.444806 3.093208 4.235015 4.579846 3.591510 4.690615 5.667186 5.166488 3.389338 3.042218 1.430878 2.467145 1.372522 0.000000 4.886632 5.613868 5.330254 3.617958 4.501903 5.849268 5.695575 5.893893 5.044440 6.925751 6.662126 4.186154 5.327414 2.465399 1.434161 2.406977 2.836713 0.000000 3.714226 4.898418 5.198210 2.354290 3.582489 5.399182 4.390765 4.832655 4.573795 6.079925 6.678784 4.294419 5.179863 2.832769 2.436758 1.429970 2.464915 1.368990 0.000000 5.486620 5.919943 3.737201 4.932396 5.066719 5.112841 6.984643 5.646184 5.953356 7.273787 4.803978 3.513339 2.979205 1.431451 2.460514 3.724320 2.490752 3.770847 4.263780 0.000000 6.633792 6.857954 5.416991 5.606590 6.030687 6.509949 7.762853 7.322208 6.242242 8.292757 6.378950 4.287309 5.280185 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1.450794 0.000000 2.778688 4.318462 4.849133 1.429692 2.968646 4.979805 3.380090 4.089488 4.204802 5.563393 6.527594 4.325763 4.584918 2.434060 2.822991 0.000000 3.568738 4.353851 3.936440 2.433003 3.153422 4.509848 4.434064 4.779112 4.232440 5.797055 5.573911 3.489912 3.472786 1.431679 2.489705 1.391615 0.000000 4.885313 5.661963 6.031205 3.724251 4.861497 6.365876 4.762051 6.328544 4.787076 6.935549 7.516051 4.837793 6.039188 2.486506 1.435232 2.430611 2.850806 0.000000 3.642158 5.030820 5.846341 2.452049 3.964822 5.921492 3.591400 5.025254 4.509107 6.186431 7.457583 4.956323 5.782018 2.856601 2.462596 1.427308 2.472062 1.394883 0.000000 5.918559 5.642680 3.897614 4.937515 5.022257 5.194205 6.649312 7.126866 5.123164 7.210110 5.054541 3.130992 3.458422 1.440236 2.491688 3.761583 2.504869 3.797256 4.295897 0.000000 6.795436 6.705271 6.002607 5.686079 6.238513 6.866826 6.876079 8.247259 5.592669 8.156057 7.135821 4.583187 6.025743 2.485065 1.434246 4.256486 3.791424 2.510548 3.782213 2.844264 0.000000 7.172889 6.639512 4.801691 6.183021 6.232983 6.162332 7.724325 8.453886 5.854417 8.196023 5.654361 3.777091 4.568736 2.465992 2.855103 4.898565 3.780182 4.289797 5.132434 1.400935 2.452772 0.000000 7.555055 7.121153 5.793711 6.499627 6.764851 6.939207 7.824769 8.952978 6.068679 8.632372 6.690805 4.463723 5.757367 2.855953 2.464092 5.099508 4.287082 3.785038 4.925812 2.458858 1.397502 1.432084 0.000000 3.552180 4.252508 3.430372 2.662947 2.978675 4.098315 4.755861 4.511127 4.492581 5.668014 5.060306 3.489188 2.648326 2.197976 3.486610 2.164385 1.094984 3.945608 3.461627 2.750086 4.678809 4.143989 4.939397 0.000000 5.699698 6.438099 6.981537 4.610439 5.765508 7.254971 5.309051 7.142035 5.403068 7.618358 8.402877 5.662065 7.084171 3.477343 2.188610 3.429500 3.946471 1.095669 2.161505 4.676242 2.741935 4.929289 4.133263 5.041271 0.000000 3.649827 5.400071 6.677115 2.657347 4.344218 6.527274 3.248491 4.925245 4.944757 6.339689 8.293015 5.831693 6.670720 3.949546 3.464811 2.182140 3.445938 2.179003 1.093602 5.388857 4.684782 6.206167 5.912424 4.341126 2.517751 0.000000 5.927201 5.609237 3.429822 5.057496 4.944951 4.888114 6.892866 6.965168 5.386305 7.152615 4.527234 3.177648 2.652258 2.190324 3.480416 4.110956 2.728080 4.673078 4.932846 1.097355 3.940775 2.177260 3.458809 2.516304 5.629183 6.003623 0.000000 7.402518 7.372171 6.956519 6.301975 6.965901 7.698091 7.265464 8.886932 6.127700 8.743999 8.064268 5.445440 7.072461 3.475082 2.185531 4.895499 4.670818 2.737403 4.126036 3.940646 1.096384 3.449605 2.167133 5.633252 2.511212 4.850914 5.037072 0.000000 8.027202 7.285498 5.057976 7.098485 6.976425 6.576723 8.662417 9.243919 6.563553 8.830265 5.624615 4.224042 4.778104 3.459429 3.950408 5.877058 4.667894 5.385168 6.203474 2.166596 3.439191 1.095384 2.191240 4.849613 6.006997 7.283614 2.509518 4.347374 0.000000 8.619013 8.039948 6.631876 7.578446 7.795000 7.813467 8.816737 10.033724 6.891330 9.527472 7.350293 5.265204 6.659485 3.950763 3.457159 6.169474 5.381906 4.673506 5.901735 3.443851 2.166303 2.190360 1.094874 6.016557 4.839067 6.840817 4.356143 2.500367 2.514040 0.000000 2.317177 4.034593 6.732233 3.468346 3.411200 5.645331 0.991744 2.886435 4.506674 3.950972 8.148517 6.520702 7.083829 6.419141 6.528173 4.271667 5.372076 5.620170 4.419522 7.631070 7.811865 8.713728 8.795065 5.646602 6.081788 3.907268 7.851670 8.150206 9.653140 9.779288 0.000000 4.452094 2.280736 2.915002 4.747458 3.033998 2.643907 4.408605 5.820465 1.018493 3.604285 3.952553 1.749238 4.066137 3.853894 4.199431 4.083618 3.814159 4.482540 4.431472 4.273889 4.880984 4.921553 5.200026 4.081183 5.154954 5.065204 4.560454 5.504274 5.583842 6.005025 5.273922 0.000000 6.781495 4.111025 2.299659 7.337370 5.071430 2.520192 7.405238 7.523909 4.431228 4.860807 0.993332 3.227726 3.559530 6.309186 7.262498 7.005530 6.191672 7.993538 7.883575 5.864561 7.740476 6.447114 7.378247 5.725785 8.835958 8.640857 5.419705 8.607441 6.464251 8.018611 8.119770 4.020631 0.000000 5.466208 4.061801 2.350613 5.115461 4.093004 3.484296 5.972276 6.752241 3.393402 5.582394 3.383881 1.004612 2.879284 2.566623 3.364519 4.119712 3.110144 4.363705 4.680586 2.199801 3.765111 2.773954 3.523028 3.228245 5.193887 5.658048 2.403542 4.701275 3.271751 4.352632 6.938270 2.421724 4.001954 0.000000 0.2562869 0.1954088 0.1354226 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 261 261 263 264 264 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 14878 NPrTT= 74433 LenC2= 12579 LenP2D= 37846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.16D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 263 264 264 264 264 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2160.93224198826 -2160.49416772961 0.438074258649 -2161.31649678980 -0.822329060189 -2160.05897365189 1.257523137908 -2161.94610936676 -1.887135714874 -2161.98926269491 -0.043153328146 -2162.00391822923 -0.014655534320 -2162.00454415452 -0.000625925297 -2162.00471555787 -0.000171403348 -2162.00473181484 -0.000016256965 -2162.00452100079 0.000210814045 -2162.00451708948 0.000003911309 -2162.00452370363 -0.000006614144 -2162.00452432304 -0.000000619417 -2162.00452443309 -0.000000110051 -2162.00452443672 -0.000000003631 -2162.00452443732 -0.000000000591 -2162.00452443742 -0.000000000102 -2162.00452443740 0.000000000016 -2162.00452444 19 2.156523361322e+03 -1.065033196917e+04 3.558068889990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250458 IEndB= 250458 NGot= 402653184 MDV= 402495819 LenX= 402495819 LenY= 402419202 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51496117e+00 5.32493360e-01 1.28611450e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 15 15 15 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.007923735 -0.022953200 0.089197817 -0.100144610 0.033927591 0.008993907 0.051775470 0.024370977 0.084331232 -0.020783950 -0.012484742 0.002585545 -0.016523662 0.000610616 0.001946206 0.027521874 0.008324425 -0.016681231 0.031342460 -0.036933195 0.010290390 0.027079001 0.025185889 -0.141358415 -0.022133646 0.010181565 0.047030980 0.140064167 -0.045399755 -0.009683425 0.022361902 0.044335479 0.003843699 -0.031252511 -0.012601541 0.034024455 -0.067168186 -0.026911836 -0.120153728 0.008807016 0.003094021 -0.011242363 -0.008025226 -0.003013548 0.015241050 -0.020646558 -0.010007792 0.015771240 -0.004646930 0.007169997 -0.009843849 -0.012347247 0.010656585 0.007390758 0.009196018 -0.006526533 -0.007521788 0.012576893 -0.008987880 -0.013804512 0.001955296 -0.012725947 0.009470778 -0.012173511 0.013638676 0.002459005 -0.006811354 0.014955267 -0.006071273 0.001239279 -0.002714888 0.001396861 -0.001398932 -0.000508802 0.002972657 0.000797939 -0.001518922 0.000705955 -0.001866882 0.000241079 0.001870046 -0.002080103 -0.000512907 0.003929684 0.000140687 0.002416742 -0.002326079 -0.002763269 0.002135732 0.002176229 -0.006853257 0.002868154 0.005090037 0.015803932 -0.002119523 -0.002979867 -0.009728059 -0.000169375 -0.008703931 0.004609696 0.001977590 -0.000348072 0.141358415 0.032677608 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2162.09256264550 -2162.09258387900 -0.000021233509 -2162.09257778291 0.000006096098 -2162.09258476885 -0.000006985946 -2162.09258491353 -0.000000144679 -2162.09258495333 -0.000000039796 -2162.09258495786 -0.000000004533 -2162.09258495827 -0.000000000415 -2162.09258495828 -0.000000000005 -2162.09258495826 0.000000000020 -2162.09258496 10 2.153753697904e+03 -1.042787467776e+04 3.448847894138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250458 IEndB= 250458 NGot= 402653184 MDV= 402495819 LenX= 402495819 LenY= 402419202 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.578789 -76.571067 -76.564880 -18.847747 -18.846927 -18.840814 -18.840101 -18.834851 -18.831314 -18.821453 -18.799564 -18.792541 -18.787706 -9.997467 -9.951264 -9.948146 -9.940900 -9.938152 -9.938113 -9.937786 -9.936613 -9.936360 -9.933694 -6.546162 -6.537916 -6.532159 -4.762874 -4.762492 -4.761901 -4.754660 -4.754365 -4.753634 -4.748878 -4.748380 -4.748008 -1.045133 -1.027848 -1.005668 -0.986044 -0.979196 -0.963408 -0.958740 -0.933255 -0.927806 -0.921371 -0.826192 -0.776149 -0.733607 -0.704609 -0.684853 -0.671503 -0.638358 -0.604896 -0.594851 -0.575940 -0.569675 -0.552136 -0.542470 -0.534626 -0.526943 -0.491420 -0.483022 -0.450810 -0.446235 -0.441407 -0.429976 -0.427795 -0.418762 -0.417312 -0.403198 -0.400107 -0.396703 -0.392467 -0.385317 -0.379693 -0.372631 -0.370946 -0.365076 -0.356418 -0.346872 -0.340780 -0.336270 -0.330879 -0.329046 -0.327144 -0.324170 -0.313509 -0.312674 -0.300418 -0.298076 -0.290014 -0.288860 -0.285598 -0.285064 -0.280180 -0.277185 -0.249658 -0.226031 -0.136971 -0.110992 -0.097972 -0.076376 -0.065709 -0.054109 -0.043561 -0.021575 -0.017553 -0.009966 0.009953 0.015568 0.020150 0.036900 0.047837 0.049435 0.063461 0.077489 0.081444 0.085596 0.087567 0.099784 0.106581 0.109509 0.122380 0.129757 0.133132 0.145448 0.152050 0.163810 0.193755 0.203114 0.215491 0.219425 0.233273 0.245025 0.252955 0.268444 0.283279 0.293327 0.299179 0.304324 0.315213 0.318272 0.324316 0.330214 0.339195 0.341941 0.344290 0.347505 0.350416 0.359229 0.366643 0.367954 0.377087 0.379371 0.384028 0.390612 0.394737 0.402713 0.410044 0.418150 0.423032 0.433236 0.439060 0.454234 0.459451 0.464309 0.482388 0.491555 0.515350 0.528504 0.537745 0.548486 0.553968 0.565357 0.571454 0.591382 0.592853 0.596654 0.602109 0.611667 0.614936 0.623101 0.636003 0.644729 0.652816 0.661370 0.675142 0.687239 0.700735 0.704976 0.720089 0.725332 0.729664 0.741234 0.755415 0.762510 0.767698 0.772930 0.778139 0.793042 0.805051 0.815664 0.818923 0.834825 0.841962 0.856490 0.875256 0.881353 0.904841 0.925145 0.930068 0.945863 0.948246 0.958451 0.979922 0.982425 0.990182 1.001029 1.013411 1.047381 1.058869 1.096122 1.108381 1.110584 1.162023 1.197463 1.205026 1.263392 1.282165 1.318032 1.375948 1.404462 1.437742 1.460757 1.478891 1.500540 1.510577 1.573252 1.629142 1.706093 1.773034 4.510531 4.534770 4.568781 4.584245 4.593834 4.606344 4.645434 4.658454 4.689854 6.023082 6.092686 6.152405 22.250827 22.430159 22.520585 22.542123 22.562515 22.650275 22.667125 22.703251 22.732736 22.761728 41.338515 41.346353 41.364138 41.410250 41.427609 41.442297 41.450957 41.471137 41.507687 41.537539 166.343550 166.429605 166.496694 106.134075 106.134171 106.133955 29.117893 29.117306 29.117228 29.117112 29.116387 29.117527 29.116448 29.118302 29.118072 29.118183 15.956817 15.953778 15.953594 15.955707 15.953664 15.954312 15.954638 15.955891 15.953809 15.952585 15.611958 15.612715 15.612109 14.677839 14.680083 14.676770 14.679913 14.680600 14.676374 14.678584 14.680178 14.676355 2.459770 2.519395 2.609920 2.744139 2.709118 2.827347 2.865659 2.889574 2.879510 2.891642 1.505940 1.577167 1.613637 1.782738 1.745035 2.364009 2.359506 2.010023 1.727213 1.941990 1.356024 2.010192 2.019466 2.068868 1.872990 1.122497 1.366817 2.217967 1.690506 2.355294 1.594513 1.787139 1.598488 2.478675 1.433628 1.456281 1.563432 2.259690 2.040705 2.246135 1.960076 1.843186 1.492268 2.359329 2.256339 2.163631 1.680230 2.347587 2.213522 2.246856 1.658144 2.155136 1.696628 2.307036 2.200985 2.287693 2.147007 2.203750 1.646876 2.332401 2.378759 1.351120 1.320716 3.529152 2.695390 2.213708 2.698339 2.388183 2.826273 1.546902 2.529737 2.912878 2.705948 2.537405 2.597980 1.912038 2.219433 1.961145 2.261740 2.231072 1.949730 2.640603 1.823378 1.641473 1.586433 1.266530 1.452935 1.743950 1.906916 1.819729 1.404324 1.992343 1.470989 1.115402 1.345685 1.268282 1.370540 1.596564 1.512049 1.524049 1.438174 1.669628 1.952538 1.947820 1.735902 1.667087 2.011578 1.830029 2.090339 1.880354 2.225971 2.169306 1.965680 1.664903 2.072500 1.790572 1.738913 2.053818 2.009758 2.429976 2.122227 2.141902 1.915804 2.494185 2.599629 2.207509 2.201904 1.921797 2.563448 2.193978 2.410730 2.243399 2.182642 2.461214 2.415277 2.504315 2.289507 2.476004 2.570120 2.302429 2.488235 2.795544 2.359319 2.766072 2.636028 2.490862 2.416694 2.498026 2.558583 2.612601 2.713087 2.721543 2.634049 2.836431 2.538548 2.699275 2.605642 2.321395 2.404125 2.704803 2.710396 2.673231 2.468120 2.731040 2.696335 2.616604 2.855411 2.787058 2.739214 2.917116 2.806595 2.777903 2.898601 2.814900 2.940747 2.951649 2.987976 2.970212 3.029639 3.014022 2.979390 2.998206 2.960778 3.067870 2.931291 2.944045 3.126810 3.419470 2.632168 2.626339 2.943401 3.022943 4.300945 3.744341 3.742504 4.392259 3.498514 3.403434 3.329588 4.579582 4.713118 4.860271 4.958707 5.131220 5.319896 5.409353 11.450388 11.449804 11.455599 11.461740 11.470210 11.483593 11.502243 11.503349 11.528240 25.340024 25.375562 25.395669 57.407353 57.405719 57.408333 57.401343 57.401228 57.403239 57.407596 57.398137 57.390204 57.378143 105.856319 105.855497 105.854615 105.852845 105.850318 105.849864 105.848791 105.846537 105.844074 105.842485 431.232169 431.327215 431.395637 2.153753697904D+03 PT26703.800S 2017-10-22T00:13:59.000+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 P P P O O O O O O O O O O C C C C C C C C C C H H H H H H H H H H H 1.443039 1.620032 1.568221 -0.518642 -0.890150 -0.846934 -0.647775 -0.526304 -0.681026 -0.541270 -0.666323 -0.746695 -0.573520 0.275096 0.353028 0.339092 -0.486773 -0.405271 -0.372015 -0.368514 -0.427675 -0.263574 -0.233717 0.319001 0.251007 0.271955 0.297253 0.250316 0.244605 0.238538 0.415880 0.446995 0.428317 0.433803 0.00000 -18.84081 -18.84010 -18.83485 -18.83131 -18.82145 -18.79956 -18.79254 -18.78771 -9.99747 -9.95126 -9.94815 -9.94090 -9.93815 -9.93811 -9.93779 -9.93661 -9.93636 -9.93369 -6.54616 -6.53792 -6.53216 -4.76287 -4.76249 -4.76190 -4.75466 -4.75437 -4.75363 -4.74888 -4.74838 -4.74801 -1.04513 -1.02785 -1.00567 -0.98604 -0.97920 -0.96341 -0.95874 -0.93325 -0.92781 -0.92137 -0.82619 -0.77615 -0.73361 -0.70461 -0.68485 -0.67150 -0.63836 -0.60490 -0.59485 -0.57594 -0.56967 -0.55214 -0.54247 -0.53463 -0.52694 -0.49142 -0.48302 -0.45081 -0.44624 -0.44141 -0.42998 -0.42780 -0.41876 -0.41731 -0.40320 -0.40011 -0.39670 -0.39247 -0.38532 -0.37969 -0.37263 -0.37095 -0.36508 -0.35642 -0.34687 -0.34078 -0.33627 -0.33088 -0.32905 -0.32714 -0.32417 -0.31351 -0.31267 -0.30042 -0.29808 -0.29001 -0.28886 -0.28560 -0.28506 -0.28018 -0.27719 -0.24966 -0.22603 -0.13697 -0.11099 -0.09797 -0.07638 -0.06571 -0.05411 -0.04356 -0.02157 -0.01755 -0.00997 0.00995 0.01557 0.02015 0.03690 0.04784 0.04944 0.06346 0.07749 0.08144 0.08560 0.08757 0.09978 0.10658 0.10951 0.12238 0.12976 0.13313 0.14545 0.15205 0.16381 0.19376 0.20311 0.21549 0.21943 0.23327 0.24503 0.25295 0.26844 0.28328 0.29333 0.29918 0.30432 0.31521 0.31827 0.32432 0.33021 0.33920 0.34194 0.34429 0.34751 0.35042 0.35923 0.36664 0.36795 0.37709 0.37937 0.38403 0.39061 0.39474 0.40271 0.41004 0.41815 0.42303 0.43324 0.43906 0.45423 0.45945 0.46431 0.48239 0.49155 0.51535 0.52850 0.53775 0.54849 0.55397 0.56536 0.57145 0.59138 0.59285 0.59665 0.60211 0.61167 0.61494 0.62310 0.63600 0.64473 0.65282 0.66137 0.67514 0.68724 0.70073 0.70498 0.72009 0.72533 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19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74228 1.22729 0.95424 1.02747 1.05585 0.18774 1.82952 1.82793 1.82977 0.16540 0.16624 0.16526 0.55315 0.52783 0.55958 0.28047 0.26857 0.18474 0.74227 1.22731 0.95385 1.02831 1.05379 0.18342 1.83211 1.82783 1.82730 0.16426 0.16622 0.16638 0.58950 0.52638 0.52290 0.14836 0.27093 0.26070 0.74226 1.22732 0.95364 1.02839 1.05530 0.17979 1.82906 1.82819 1.83052 0.16556 0.16592 0.16499 0.54687 0.53673 0.56744 0.23750 0.26709 0.17818 1.13239 0.85934 0.94016 0.94845 0.96790 1.21501 1.23327 0.30174 0.45890 0.47711 1.13238 0.85948 0.92183 0.98166 1.20409 1.03501 1.18271 0.53989 0.43247 0.52330 1.13245 0.85940 0.92907 0.98586 1.12152 1.08130 1.19963 0.49255 0.46093 0.52149 1.13238 0.85948 0.94089 0.94940 1.22595 1.14616 1.06222 0.48609 0.40967 0.43917 1.13278 0.85894 0.97855 0.99594 1.10650 1.12100 1.07088 0.42567 0.44294 0.40092 1.13238 0.85941 0.94154 0.96291 1.12139 1.20216 1.11003 0.39942 0.47487 0.44778 1.13279 0.85892 0.97924 1.00248 0.95931 1.14727 1.19126 0.33802 0.46257 0.47027 1.13237 0.85947 0.94214 0.95315 1.10685 1.07373 1.25703 0.37924 0.43266 0.50703 1.13231 0.85961 0.92673 0.95446 1.04667 1.29230 1.11147 0.35337 0.59453 0.49077 1.13276 0.85898 0.97325 1.00926 1.12196 1.18350 0.99842 0.44772 0.48083 0.35716 1.17436 0.81383 0.75370 0.43598 0.83771 0.90163 0.86487 0.04844 -0.04235 -0.16254 1.17435 0.81383 0.75446 0.46599 0.83744 0.90578 0.86362 0.03664 -0.06666 -0.14408 1.17446 0.81397 0.76994 0.34464 0.78895 0.86771 0.86686 0.10531 -0.08785 -0.04232 1.17434 0.81392 0.75167 0.58736 0.84722 0.89272 0.89061 0.18580 0.16236 0.24006 1.17438 0.81399 0.75354 0.55709 0.84085 0.89221 0.87868 0.19959 0.07892 0.20116 1.17438 0.81403 0.75339 0.56711 0.83631 0.93131 0.85083 0.13270 0.18220 0.11865 1.17436 0.81397 0.74722 0.58261 0.84141 0.89208 0.89034 0.23203 0.10599 0.24060 1.17439 0.81398 0.75396 0.57499 0.82413 0.90795 0.87525 0.18071 0.11529 0.19380 1.17443 0.81411 0.75556 0.53727 0.80945 0.92964 0.85865 0.11635 0.17495 0.06838 1.17441 0.81415 0.75480 0.53593 0.83317 0.91211 0.86021 0.19407 0.05849 0.09364 0.50555 0.18717 0.51390 0.23884 0.50962 0.22983 0.50959 0.16049 0.51462 0.23681 0.51424 0.24115 0.51458 0.24627 0.46287 0.12650 0.43722 0.10994 0.46054 0.11769 0.44428 0.11695 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 P P P O O O O O O O O O O C C C C C C C C C C H H H H H H H H H H H 1.446685 1.508176 1.495245 -0.534287 -0.812823 -0.784202 -0.651408 -0.534112 -0.651894 -0.542139 -0.643662 -0.762218 -0.563855 0.374382 0.358639 0.398335 -0.546056 -0.390421 -0.360909 -0.520603 -0.414458 -0.238793 -0.230987 0.307282 0.247255 0.260557 0.329921 0.248574 0.244610 0.239151 0.410631 0.452840 0.421768 0.438778 0.00000 -2.05602895e+00 9.14532854e-01 1.80042269e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2259 2.3245 4.5762 7.3250 -158.8823 -140.8151 -170.1295 2.8361 -3.6821 -6.8473 -2.2734 15.7939 -13.5205 2.8361 -3.6821 -6.8473 -233.1072 10.6723 92.6538 -29.3335 76.8549 56.3085 -94.8148 17.2548 95.6842 -12.1944 -5626.1061 -3842.1315 -1311.2962 447.4318 107.7569 257.7247 -126.5631 286.5310 20.2630 -1295.2946 -1098.9742 -1008.5803 -50.6685 228.8406 155.0690 0 -2162.092585 4.424E-9 2.299E-5 -1.6901826,11.742357,-10.0521744,2.1085437,-2.7375785,-5.0907964 C01 [X(C10H11O10P3)] -2.056029 0.9145329 1.8004227 @ -0.000014796 0.000032895 0.000068080 0.000030450 -0.000007929 -0.000023823 -0.000076917 -0.000062506 0.000023118 0.000005452 0.000053719 -0.000070254 -0.000072768 0.000006643 0.000012270 0.000038683 -0.000009219 0.000020282 -0.000048353 -0.000024588 0.000020773 0.000001514 -0.000027154 0.000007831 0.000003050 0.000012865 -0.000015306 -0.000008902 0.000008376 -0.000003332 0.000008901 0.000044482 -0.000021332 0.000045856 -0.000006952 -0.000026145 0.000030397 0.000016130 0.000003179 -0.000003311 0.000002476 0.000004465 -0.000005792 0.000012282 0.000013591 0.000044171 -0.000044278 0.000013770 0.000009067 -0.000028744 0.000001724 0.000004147 -0.000006909 -0.000006434 -0.000014794 0.000004587 0.000017279 -0.000003377 -0.000000571 -0.000015281 0.000001331 -0.000007560 -0.000003238 -0.000006744 -0.000000048 0.000003519 0.000001727 0.000011710 -0.000009741 -0.000010861 0.000004972 -0.000001191 -0.000000075 0.000002701 0.000003960 0.000001654 0.000001195 0.000002650 0.000004773 -0.000005134 0.000005051 -0.000000682 0.000006512 -0.000000098 0.000002703 -0.000001205 -0.000006291 0.000000006 0.000001181 -0.000001819 0.000034741 0.000013051 -0.000000597 0.000003108 -0.000018293 0.000000928 0.000002363 -0.000004453 -0.000001913 -0.000006720 0.000019765 -0.000015675 373.0222829999999 AuxInfo=1/0/N:23,22,21,20,18,19,17,15,14,16,11,12,13,7,8,9,10,4,6,5,3,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1,17.1,21.4,22.4,23.4/rA:34P4P4P4OOOOO1OO1OOO1C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1s2;s2s3;s1;s1;s2;s2;s3;s3;s3;;s14;s4;s14s16;s15;s16s18;s14;s15;s20;s21s22;s17;s18;s19;s20;s21;s22;s23;s7;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000193862 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H11O10P3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 373.0222829999999 0 1 AuxInfo=1/0/N:23,22,21,20,18,19,17,15,14,16,11,12,13,7,8,9,10,4,6,5,3,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1,17.1,21.4,22.4,23.4/rA:34P4P4P4OOOOO1OO1OOO1C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1s2;s2s3;s1;s1;s2;s2;s3;s3;s3;;s14;s4;s14s16;s15;s16s18;s14;s15;s20;s21s22;s17;s18;s19;s20;s21;s22;s23;s7;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13438.inp" -scrdir="/scratch/" chk=000193862-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 000193862 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 31 31 31 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000208 0.000065 0.087459 0.023511 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.135503e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2663.1804350274 276 632 276 98 98 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 34 34 34 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 0 373.0222829999999 AuxInfo=1/0/N:23,22,21,20,18,19,17,15,14,16,11,12,13,7,8,9,10,4,6,5,3,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1,17.1,21.4,22.4,23.4/rA:34P4P4P4OOOOO1OO1OOO1C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1s2;s2s3;s1;s1;s2;s2;s3;s3;s3;;s14;s4;s14s16;s15;s16s18;s14;s15;s20;s21s22;s17;s18;s19;s20;s21;s22;s23;s7;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.195910 0.000000 5.040840 3.158810 0.000000 1.725295 4.253193 5.255813 0.000000 1.726730 1.727371 3.401924 2.632098 0.000000 4.297481 1.760126 1.725380 5.060753 2.602341 0.000000 1.724130 3.381088 5.895993 2.745882 2.631434 4.946474 0.000000 1.573429 4.177351 5.929033 2.769572 2.847402 5.082719 2.808756 0.000000 4.016081 1.691370 3.491411 4.623205 2.721770 2.690894 3.729980 5.339697 0.000000 3.784517 1.568019 4.464777 5.225335 2.822033 2.800262 3.655565 4.369090 2.783475 0.000000 6.600865 4.259772 1.698053 6.942247 4.914251 2.595085 7.366203 7.382098 4.524051 5.256800 0.000000 5.145126 3.246329 1.743822 5.120814 3.598988 2.591085 5.598307 6.385786 2.679090 4.710402 2.776846 0.000000 5.037919 4.135079 1.575547 4.916605 3.705181 2.906738 6.241767 5.744735 4.636357 5.461347 2.755624 2.778242 0.000000 4.855355 5.069805 4.187747 3.741783 4.237555 5.071056 5.446557 6.163235 4.516991 6.594182 5.628206 3.288097 3.874283 0.000000 5.409540 5.687231 5.303406 4.252337 4.992336 5.995948 5.587275 6.839743 4.786756 7.129582 6.674865 4.059899 5.235929 1.450794 0.000000 2.778688 4.318462 4.849134 1.429692 2.968646 4.979805 3.380090 4.089489 4.204802 5.563394 6.527594 4.325764 4.584919 2.434060 2.822991 0.000000 3.568737 4.353851 3.936440 2.433002 3.153421 4.509848 4.434063 4.779112 4.232440 5.797055 5.573911 3.489912 3.472786 1.431680 2.489705 1.391614 0.000000 4.885313 5.661964 6.031205 3.724251 4.861497 6.365876 4.762051 6.328545 4.787076 6.935550 7.516051 4.837793 6.039188 2.486506 1.435232 2.430611 2.850806 0.000000 3.642158 5.030821 5.846342 2.452049 3.964822 5.921492 3.591400 5.025254 4.509107 6.186432 7.457583 4.956323 5.782019 2.856601 2.462596 1.427308 2.472061 1.394883 0.000000 5.918559 5.642680 3.897613 4.937515 5.022256 5.194205 6.649313 7.126866 5.123164 7.210111 5.054541 3.130992 3.458421 1.440237 2.491688 3.761583 2.504870 3.797256 4.295898 0.000000 6.795436 6.705272 6.002608 5.686079 6.238513 6.866827 6.876080 8.247260 5.592669 8.156057 7.135821 4.583188 6.025743 2.485066 1.434247 4.256486 3.791425 2.510549 3.782213 2.844264 0.000000 7.172889 6.639512 4.801691 6.183021 6.232982 6.162332 7.724325 8.453887 5.854417 8.196024 5.654360 3.777091 4.568736 2.465992 2.855103 4.898565 3.780182 4.289797 5.132434 1.400935 2.452772 0.000000 7.555055 7.121153 5.793712 6.499626 6.764851 6.939207 7.824769 8.952979 6.068679 8.632373 6.690805 4.463723 5.757367 2.855952 2.464091 5.099507 4.287082 3.785037 4.925812 2.458858 1.397501 1.432085 0.000000 3.552180 4.252508 3.430372 2.662947 2.978675 4.098315 4.755861 4.511128 4.492581 5.668015 5.060305 3.489188 2.648326 2.197976 3.486609 2.164385 1.094984 3.945607 3.461628 2.750087 4.678809 4.143989 4.939397 0.000000 5.699697 6.438099 6.981537 4.610438 5.765507 7.254971 5.309051 7.142035 5.403067 7.618358 8.402877 5.662066 7.084171 3.477343 2.188611 3.429500 3.946471 1.095669 2.161505 4.676243 2.741936 4.929290 4.133263 5.041271 0.000000 3.649826 5.400071 6.677115 2.657347 4.344217 6.527274 3.248491 4.925246 4.944757 6.339689 8.293015 5.831693 6.670720 3.949546 3.464811 2.182140 3.445937 2.179004 1.093602 5.388857 4.684782 6.206167 5.912424 4.341126 2.517751 0.000000 5.927202 5.609237 3.429822 5.057496 4.944951 4.888114 6.892866 6.965169 5.386305 7.152616 4.527234 3.177648 2.652258 2.190325 3.480416 4.110956 2.728081 4.673078 4.932846 1.097355 3.940775 2.177260 3.458810 2.516304 5.629183 6.003623 0.000000 7.402518 7.372171 6.956518 6.301975 6.965900 7.698091 7.265464 8.886933 6.127699 8.743999 8.064267 5.445440 7.072461 3.475081 2.185531 4.895499 4.670818 2.737403 4.126036 3.940646 1.096383 3.449605 2.167132 5.633252 2.511213 4.850914 5.037072 0.000000 8.027202 7.285498 5.057976 7.098485 6.976425 6.576724 8.662418 9.243920 6.563553 8.830265 5.624616 4.224042 4.778104 3.459429 3.950408 5.877058 4.667895 5.385168 6.203474 2.166596 3.439191 1.095384 2.191241 4.849613 6.006998 7.283614 2.509518 4.347374 0.000000 8.619013 8.039949 6.631876 7.578446 7.795000 7.813468 8.816738 10.033725 6.891331 9.527473 7.350294 5.265205 6.659485 3.950763 3.457159 6.169474 5.381906 4.673506 5.901735 3.443852 2.166302 2.190360 1.094875 6.016557 4.839067 6.840817 4.356144 2.500366 2.514041 0.000000 2.317177 4.034592 6.732233 3.468347 3.411200 5.645331 0.991745 2.886435 4.506674 3.950972 8.148517 6.520702 7.083829 6.419141 6.528173 4.271667 5.372076 5.620171 4.419522 7.631070 7.811865 8.713728 8.795064 5.646602 6.081788 3.907268 7.851671 8.150206 9.653140 9.779288 0.000000 4.452093 2.280736 2.915002 4.747458 3.033998 2.643908 4.408605 5.820465 1.018493 3.604285 3.952553 1.749238 4.066137 3.853893 4.199430 4.083617 3.814158 4.482540 4.431471 4.273889 4.880984 4.921553 5.200026 4.081183 5.154953 5.065203 4.560454 5.504273 5.583843 6.005025 5.273921 0.000000 6.781495 4.111025 2.299659 7.337370 5.071431 2.520192 7.405238 7.523909 4.431228 4.860807 0.993332 3.227726 3.559531 6.309185 7.262498 7.005530 6.191672 7.993538 7.883575 5.864561 7.740476 6.447114 7.378248 5.725785 8.835958 8.640857 5.419705 8.607440 6.464251 8.018612 8.119769 4.020631 0.000000 5.466208 4.061801 2.350613 5.115461 4.093004 3.484296 5.972277 6.752242 3.393401 5.582395 3.383881 1.004612 2.879284 2.566623 3.364519 4.119712 3.110145 4.363706 4.680586 2.199801 3.765112 2.773953 3.523028 3.228245 5.193888 5.658048 2.403542 4.701274 3.271752 4.352633 6.938270 2.421725 4.001954 0.000000 C10H11O10P3 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 0 373.0222829999999 AuxInfo=1/0/N:23,22,21,20,18,19,17,15,14,16,11,12,13,7,8,9,10,4,6,5,3,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1,17.1,21.4,22.4,23.4/rA:34P4P4P4OOOOO1OO1OOO1C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1s2;s2s3;s1;s1;s2;s2;s3;s3;s3;;s14;s4;s14s16;s15;s16s18;s14;s15;s20;s21s22;s17;s18;s19;s20;s21;s22;s23;s7;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2562869 0.1954088 0.1354226 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= 14878 NPrTT= 74433 LenC2= 12579 LenP2D= 37846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.16D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 264 264 264 264 264 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2160.96704903981 -2159.67025177595 1.296797263864 -2160.89495216287 -1.224700386917 -2159.62888700691 1.266065155957 -2162.07631201211 -2.447425005203 -2162.04540024472 0.030911767389 -2162.03141205962 0.013988185100 -2162.08914431043 -0.057732250802 -2162.09240394011 -0.003259629681 -2162.09247529390 -0.000071353797 -2162.09250636674 -0.000031072837 -2162.09251380690 -0.000007440163 -2162.09259751304 -0.000083706137 -2162.09259899933 -0.000001486294 -2162.09259764221 0.000001357126 -2162.09260003537 -0.000002393157 -2162.09260021990 -0.000000184533 -2162.09260022472 -0.000000004817 -2162.09260022510 -0.000000000384 -2162.09260022526 -0.000000000158 -2162.09260022533 -0.000000000075 -2162.09260023 21 2.153753579158e+03 -1.042787414679e+04 3.448847532384e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250906 IEndB= 250906 NGot= 402653184 MDV= 402495371 LenX= 402495371 LenY= 402418754 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652564 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= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 6.66D+02 1.11D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 1.81D+02 1.82D+00. 102 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 8.02D-01 9.56D-02. 102 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 7.06D-04 2.92D-03. 94 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 2.84D-07 3.40D-05. 21 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 2.96D-11 3.66D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 8.86D-15 8.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 526 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.299 -32.817 210.409 -13.970 -18.546 159.476 554.771 -96.342 403.760 -46.186 -55.658 375.171 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5035.200S 2017-10-22T00:35:17.000+02:00 -76.57878 -76.57107 -76.56489 -18.84775 -18.84691 -18.84080 -18.84012 -18.83484 -18.83132 -18.82146 -18.79956 -18.79255 -18.78772 -9.99746 -9.95127 -9.94815 -9.94090 -9.93816 -9.93811 -9.93779 -9.93661 -9.93637 -9.93370 -6.54616 -6.53792 -6.53217 -4.76287 -4.76248 -4.76189 -4.75466 -4.75437 -4.75364 -4.74889 -4.74839 -4.74801 -1.04513 -1.02785 -1.00567 -0.98604 -0.97920 -0.96341 -0.95874 -0.93325 -0.92781 -0.92138 -0.82620 -0.77616 -0.73360 -0.70461 -0.68485 -0.67151 -0.63836 -0.60490 -0.59485 -0.57594 -0.56968 -0.55213 -0.54247 -0.53463 -0.52695 -0.49143 -0.48303 -0.45081 -0.44624 -0.44142 -0.42997 -0.42778 -0.41876 -0.41732 -0.40320 -0.40010 -0.39671 -0.39247 -0.38532 -0.37969 -0.37263 -0.37095 -0.36508 -0.35642 -0.34687 -0.34078 -0.33627 -0.33088 -0.32904 -0.32715 -0.32417 -0.31351 -0.31268 -0.30042 -0.29808 -0.29001 -0.28886 -0.28560 -0.28506 -0.28019 -0.27719 -0.24966 -0.22603 -0.13697 -0.11099 -0.09797 -0.07638 -0.06571 -0.05410 -0.04356 -0.02157 -0.01753 -0.00998 0.00997 0.01556 0.02014 0.03689 0.04788 0.04945 0.06345 0.07747 0.08146 0.08558 0.08756 0.09978 0.10658 0.10951 0.12239 0.12976 0.13314 0.14546 0.15205 0.16382 0.19373 0.20313 0.21551 0.21944 0.23327 0.24504 0.25298 0.26846 0.28327 0.29328 0.29922 0.30433 0.31520 0.31827 0.32431 0.33020 0.33915 0.34193 0.34429 0.34747 0.35040 0.35921 0.36665 0.36791 0.37707 0.37935 0.38402 0.39065 0.39475 0.40270 0.41008 0.41819 0.42305 0.43326 0.43905 0.45421 0.45947 0.46438 0.48246 0.49155 0.51538 0.52850 0.53774 0.54848 0.55396 0.56535 0.57146 0.59137 0.59285 0.59666 0.60212 0.61166 0.61496 0.62308 0.63603 0.64473 0.65281 0.66132 0.67512 0.68723 0.70075 0.70496 0.72009 0.72533 0.72967 0.74120 0.75536 0.76253 0.76768 0.77293 0.77815 0.79305 0.80508 0.81565 0.81895 0.83482 0.84193 0.85647 0.87523 0.88136 0.90484 0.92515 0.93006 0.94585 0.94824 0.95845 0.97995 0.98245 0.99020 1.00103 1.01340 1.04740 1.05887 1.09611 1.10839 1.11059 1.16206 1.19750 1.20504 1.26342 1.28217 1.31803 1.37595 1.40449 1.43772 1.46075 1.47891 1.50053 1.51052 1.57325 1.62912 1.70615 1.77314 4.51052 4.53477 4.56878 4.58426 4.59384 4.60637 4.64545 4.65845 4.68985 6.02308 6.09268 6.15240 22.25082 22.43016 22.52058 22.54212 22.56251 22.65027 22.66712 22.70324 22.73273 22.76172 41.33852 41.34635 41.36414 41.41026 41.42761 41.44229 41.45095 41.47114 41.50769 41.53754 166.34355 166.42961 166.49669 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 P P P O O O O O O O O O O C C C C C C C C C C H H H H H H H H H H H 1.446374 1.508513 1.495706 -0.534407 -0.812876 -0.784464 -0.651328 -0.534105 -0.651977 -0.542110 -0.643669 -0.762356 -0.563947 0.374362 0.358622 0.399071 -0.546342 -0.390491 -0.361365 -0.520539 -0.414485 -0.238782 -0.230995 0.307418 0.247273 0.260584 0.329927 0.248581 0.244591 0.239174 0.410651 0.452810 0.421756 0.438825 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 P P P O O O O O O O O O O C C C C C C C C C C 1.446374 1.508513 1.495706 -0.534407 -0.812876 -0.784464 -0.240677 -0.534105 -0.199167 -0.542110 -0.221912 -0.323530 -0.563947 0.374362 0.358622 0.399071 -0.238924 -0.143218 -0.100782 -0.190612 -0.165904 0.005810 0.008179 0.00000 -2.41552706e+00 -2.89681171e-01 1.54498874e+00 2.80298884e+02 -3.28167746e+01 2.10408690e+02 -1.39697665e+01 -1.85459434e+01 1.59476088e+02 -5.4014 0.0009 0.0014 0.0019 2.7003 6.9151 27.8615 37.8205 39.7054 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.7963 37.8063 39.6886 47.0318 58.3184 65.5506 75.5937 90.2086 117.4881 136.9629 158.4573 164.3901 170.8859 186.0321 192.9184 206.1488 239.6490 253.2707 258.9751 268.0408 276.6067 297.9669 317.3801 327.0295 334.8946 343.7643 363.7314 373.5116 393.0531 402.5915 424.3314 431.7325 456.5677 488.4674 504.9193 513.2870 537.1597 543.9543 553.2224 604.6625 627.8945 653.2929 656.7879 697.5728 731.5222 737.1464 754.7884 761.1934 768.2493 768.9557 782.5336 784.8657 827.0472 836.6921 892.6386 895.4549 942.1738 948.4187 966.7905 980.9614 987.2885 1005.1024 1006.0011 1024.1475 1070.1692 1094.7415 1100.6413 1116.4479 1144.2392 1149.8660 1159.6301 1176.9722 1232.3246 1248.5717 1255.8790 1275.7479 1352.8675 1408.8492 1423.0104 1433.6908 1456.2012 1511.0637 1580.9662 1595.5808 1633.4172 3115.1076 3121.9434 3130.8895 3139.8477 3147.7558 3158.7420 3167.3723 3178.8136 3316.9571 3567.8017 3592.1353 8.3738 7.3266 10.5255 7.2088 8.3972 8.4242 8.2481 8.0123 4.7043 8.9402 3.8642 9.5596 5.9772 3.8664 3.4002 7.6217 3.6111 3.2510 5.1201 4.1808 3.7715 5.5372 4.6963 5.6124 7.0248 5.9242 7.8606 8.4067 5.9067 4.2732 7.8888 5.0498 8.0701 2.7053 10.5133 6.6069 2.0189 4.2957 1.9574 8.8999 7.3858 3.5771 6.8563 10.5407 1.7185 11.4099 5.6440 8.7702 6.2098 1.6044 2.4463 2.8669 13.8819 1.4656 3.4194 1.6640 1.6089 3.2447 1.3672 1.5963 1.3988 1.3337 1.3041 2.2784 2.7195 3.1274 7.3042 1.8784 1.9258 1.2478 1.6450 1.0825 2.5212 1.4652 1.2214 1.8310 1.7269 5.6055 4.7879 2.8593 2.2235 3.6741 7.5648 5.5184 6.7783 1.0676 1.0886 1.0885 1.0898 1.0939 1.0935 1.0999 1.0962 1.0680 1.0663 1.0665 0.0038 0.0062 0.0098 0.0094 0.0168 0.0213 0.0278 0.0384 0.0383 0.0988 0.0572 0.1522 0.1028 0.0788 0.0746 0.1908 0.1222 0.1229 0.2023 0.1770 0.1700 0.2897 0.2787 0.3536 0.4642 0.4125 0.6127 0.6910 0.5376 0.4081 0.8369 0.5546 0.9911 0.3803 1.5792 1.0256 0.3432 0.7489 0.3530 1.9172 1.7156 0.8995 1.7426 3.0220 0.5418 3.6529 1.8945 2.9940 2.1594 0.5589 0.8826 1.0405 5.5945 0.6045 1.6053 0.7861 0.8415 1.7196 0.7529 0.9050 0.8033 0.7938 0.7776 1.4080 1.8350 2.2083 5.2133 1.3795 1.4856 0.9721 1.3034 0.8835 2.2559 1.3457 1.1350 1.7558 1.8622 6.5553 5.7123 3.4627 2.7780 4.9428 11.1402 8.2776 10.6553 6.1041 6.2514 6.2864 6.3302 6.3860 6.4284 6.5012 6.5261 6.9228 7.9968 8.1079 0.6202 0.2904 0.5614 1.1119 0.5771 1.5324 1.9949 9.7805 24.5397 7.8194 20.1091 13.1300 15.6345 0.1507 38.7107 11.5994 31.4842 35.7186 14.5122 18.5623 31.1749 21.7766 18.7560 6.6288 19.8359 1.7551 39.2917 17.8781 90.0159 7.8312 59.6212 17.8335 45.9215 22.0394 61.1406 2.3972 70.3452 8.2886 13.9889 18.2626 13.0168 14.0835 81.3462 103.8104 53.8625 119.7714 53.5174 193.0514 155.6513 43.7977 17.2925 823.7005 303.1116 107.3799 37.5556 9.9263 39.1447 40.6338 6.3745 65.4735 20.6860 19.6454 17.2315 2.3934 35.7744 162.3741 276.8739 17.6684 66.7377 8.5282 42.6490 0.3380 43.0068 17.5864 169.2822 5.5618 7.7523 6.7890 5.7376 0.8492 19.5820 31.3614 8.8051 17.2628 11.7807 325.1050 0.4644 1.9443 6.5055 12.3901 2.9962 25.4586 3.1948 717.0875 115.9306 118.4143 15 15 15 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.02 0.02 -0.07 -0.13 -0.07 0.08 0.01 -0.01 -0.04 0.02 0.00 -0.05 0.00 -0.01 -0.01 -0.05 -0.04 0.08 0.07 -0.07 -0.11 0.01 0.09 -0.11 -0.24 -0.13 -0.05 -0.18 -0.10 0.23 0.04 0.00 -0.09 -0.10 0.04 -0.09 0.10 -0.04 -0.06 0.03 0.00 -0.01 0.10 0.08 0.09 0.04 0.02 -0.01 0.00 -0.03 -0.06 0.13 0.12 0.13 0.10 0.09 0.08 0.00 -0.03 -0.05 0.14 0.12 0.15 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