Gaussian 09 GINC-KIMIK2073 CBGUSER 000149855 EM64L-G09RevD.01 2-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 324.26589999999976 0 1 AuxInfo=1/0/N:22,21,18,23,24,17,19,12,20,16,15,9,10,11,7,14,8,6,13,3,4,5,2,1/E:(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:38SOOO1O1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s6;s7;s9;s7;s2s8;s11s13;s8;s10s15;s10;s12;s11;s14;s17s18;s9;s19;s20s23;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29454.inp" -scrdir="/scratch/" chk=000149855.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 000149855 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 32 16 16 16 16 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 31.9720718 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 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 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 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 1 1 2 3 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 2 3 4 5 13 38 7 8 9 10 12 13 15 11 22 16 17 14 19 18 25 26 14 20 16 27 28 21 29 21 30 23 31 24 32 33 34 35 24 36 37 1.6977 1.6646 1.4172 1.4199 1.3881 0.9803 1.3624 1.4757 1.4808 1.4775 1.5048 1.3623 1.4618 1.4834 1.3406 1.4664 1.3571 1.416 1.4024 1.4959 1.1166 1.1195 1.4646 1.4029 1.3451 1.0902 1.0899 1.4541 1.0899 1.3439 1.089 1.3967 1.0894 1.3956 1.0929 1.0889 1.0806 1.0801 1.3992 1.0892 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|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 2 2 2 3 3 4 1 1 7 7 8 6 6 10 6 6 13 6 6 11 7 7 16 9 9 14 7 7 7 18 18 25 2 2 8 11 11 13 8 8 16 10 10 15 10 10 21 12 12 21 11 11 23 14 14 24 17 17 18 9 9 34 19 19 24 20 20 23 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 3 4 5 4 5 5 13 38 8 9 9 10 12 12 13 15 15 11 22 22 16 17 17 14 19 19 18 25 26 25 26 26 8 14 14 13 20 20 16 27 27 15 28 28 21 29 29 21 30 30 23 31 31 24 32 32 18 33 33 34 35 35 24 36 36 23 37 37 89.7943 111.1985 108.2229 109.0046 109.2251 124.0294 119.5738 115.5618 119.8385 124.955 115.2061 120.4939 122.304 117.2019 119.3312 117.5062 123.0833 115.7611 122.7949 121.2683 117.2248 121.4284 121.3467 119.1486 121.549 119.2918 115.6053 109.3513 108.6973 109.3377 108.3766 104.9316 118.9357 117.2716 123.3556 117.4012 119.9397 122.6037 120.5324 117.0367 122.425 121.2434 117.0081 121.7485 121.3153 121.6122 117.0725 122.4596 115.281 122.2547 120.3279 119.9225 119.7492 120.0762 119.9514 119.9717 120.5877 117.2476 122.1643 123.6437 123.5113 112.8108 120.2219 119.8617 119.9162 120.1172 119.8015 120.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3 4 5 2 4 5 1 1 8 8 9 9 7 7 9 9 7 7 8 8 6 6 12 12 6 6 6 10 10 10 6 6 15 15 6 6 13 13 6 6 22 22 6 6 11 11 7 7 17 17 7 7 16 16 9 9 19 19 9 9 14 14 7 7 25 25 26 26 2 2 8 8 11 11 13 13 8 8 27 27 10 10 29 29 12 12 30 30 11 11 31 31 14 14 32 32 19 19 36 36 1 1 1 1 1 1 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 2 2 2 3 3 3 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 15 15 15 15 11 11 11 11 22 22 22 22 16 16 16 16 17 17 17 17 14 14 14 14 19 19 19 19 18 18 18 18 18 18 14 14 14 14 20 20 20 20 16 16 16 16 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 13 13 13 38 38 38 8 14 10 12 10 12 13 15 13 15 11 22 11 22 16 17 16 17 18 25 26 18 25 26 2 14 2 14 16 27 16 27 14 19 14 19 34 35 34 35 15 28 15 28 21 29 21 29 13 20 13 20 23 31 23 31 21 30 21 30 21 30 11 20 11 20 24 32 24 32 10 28 10 28 18 33 18 33 17 33 17 33 24 36 24 36 23 37 23 37 20 37 20 37 162.0549 51.6967 -87.7336 14.5839 126.9927 -94.6809 -105.2415 82.0883 4.6745 -175.1565 -175.12 5.049 159.2368 -17.6244 -20.9493 162.1895 -143.8265 40.9399 36.3705 -138.8631 10.0377 -169.9562 -170.1229 9.8832 166.0558 42.1733 -71.8537 -13.7805 -137.663 108.31 -175.3561 -3.1588 1.321 173.5183 15.8428 -165.0204 -160.8911 18.2457 -29.2285 151.9653 146.0841 -32.7221 -0.8691 176.8465 -175.8463 1.8693 -12.0281 167.9693 167.9657 -12.0368 -0.4469 179.5178 179.5595 -0.4759 5.6167 -177.0188 -175.5498 1.8147 177.5505 -2.6906 -1.254 178.5049 9.4249 -171.3442 133.3146 -47.4546 -112.8365 66.3943 -176.3668 6.3443 11.315 -165.9739 -0.9885 178.7149 176.2339 -4.0628 -1.0438 178.9588 179.867 -0.1303 -4.7463 175.4875 175.2875 -4.4787 -0.1768 179.5777 -179.3544 0.4001 -0.1375 -179.9787 -179.8968 0.2619 -0.4135 179.7145 179.8832 0.0112 0.9837 -179.1447 -179.1751 0.6965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 228 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 38 38 38 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= 15576 NPrTT= 79946 LenC2= 13493 LenP2D= 42877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.25D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 63 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00347 0.00551 0.00870 0.01176 0.01315 0.01472 0.01511 0.01590 0.01671 0.01693 0.01767 0.01809 0.01838 0.01938 0.02002 0.02069 0.02087 0.02096 0.02100 0.02115 0.02120 0.02123 0.02132 0.02329 0.02490 0.02680 0.02917 0.03097 0.03204 0.03910 0.04097 0.05648 0.06248 0.06657 0.09693 0.10753 0.11343 0.11926 0.13037 0.13616 0.15057 0.15535 0.15871 0.15994 0.15996 0.16002 0.16008 0.16024 0.16056 0.16114 0.16429 0.20724 0.21024 0.21936 0.22004 0.22501 0.22740 0.23196 0.23716 0.24058 0.24523 0.24797 0.24835 0.25243 0.25897 0.28270 0.29764 0.31526 0.31621 0.31820 0.31993 0.32207 0.33247 0.33794 0.34451 0.34598 0.34847 0.34877 0.34891 0.34914 0.34939 0.34967 0.35000 0.35132 0.35840 0.36090 0.36486 0.37229 0.38358 0.39382 0.41592 0.42072 0.43702 0.44584 0.45466 0.45818 0.45965 0.47200 0.50663 0.51901 0.53471 0.54925 0.57546 0.62778 0.70642 1.07588 4.32211 13.62873 RFO step: Lambda=-4.56035269D-06. 1 2 3 0.00216263 0.00000268 0.00000000 0.00000207 0.00000039 0.00000039 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 D97 D98 D99 D100 7.69491 3.40041 3.59245 3.06894 2.43012 1.94732 2.65749 2.78851 2.80813 2.76745 2.88088 2.80553 2.59652 2.83623 2.60052 2.84989 2.62375 2.70119 2.68476 2.84945 2.10028 2.10997 2.78312 2.68178 2.81151 2.06574 2.08295 2.74227 2.07214 2.58879 2.07296 2.66379 2.06859 2.65552 2.06834 2.06923 2.05844 2.06713 2.68112 2.07044 2.06878 0.59001 1.52680 1.48911 1.82653 1.89218 1.82476 1.73741 2.04024 2.05822 2.19215 2.03062 2.09508 2.15253 2.03518 2.10780 2.14712 2.02705 2.04644 2.17245 2.06228 2.09416 2.11555 2.07334 2.10086 2.12739 2.05330 2.02919 1.92389 1.90341 1.92863 1.85385 1.81052 2.09471 2.14428 2.04419 2.07029 2.11534 2.09755 2.09013 2.10951 2.07256 1.96615 1.96735 1.98591 2.13569 2.07300 2.07439 2.12694 2.04418 2.11076 2.11232 2.08901 2.08167 2.09636 2.06310 2.12367 2.08861 2.08313 2.11136 2.14914 2.11043 2.01856 2.10566 2.08626 2.09127 2.08202 2.10261 2.09848 -2.03214 0.08650 1.91611 -0.16794 -1.24695 0.69292 -0.32263 2.81430 0.04904 -3.06127 3.11673 0.00642 -3.11446 -0.02773 0.09417 -3.10228 -2.69600 0.51516 0.37273 -2.69929 0.22171 -2.90269 -2.94911 0.20967 2.81933 0.60740 -1.36950 -0.29197 -2.50390 1.80238 2.67072 -0.46647 -0.41963 2.72636 -0.26999 3.03233 2.81910 -0.16177 -0.49394 2.71041 2.58261 -0.49623 0.04343 3.07241 -3.02801 0.00097 -0.48206 -2.75850 2.64276 0.36632 -0.02129 3.10483 3.13730 -0.01977 0.11852 -3.02431 -3.08323 0.05713 3.05038 -0.11230 -0.03009 3.09042 0.20684 -2.98909 2.41641 -0.77953 -1.91400 1.17325 -2.78510 0.35772 0.35196 -2.78841 -0.04374 3.10918 3.09660 -0.03366 0.50343 2.77041 -2.79550 -0.52851 -0.08084 3.07453 3.07624 -0.05157 -0.02091 3.10667 -3.10611 0.02146 -0.01041 3.12918 -3.13099 0.00859 0.00180 -3.12672 3.13166 0.00314 0.02503 -3.12960 -3.11455 0.01401 -0.00025 0.00063 0.00033 -0.00077 -0.00011 0.00020 -0.00003 -0.00007 -0.00001 0.00010 -0.00007 -0.00024 0.00009 0.00010 -0.00007 0.00007 -0.00014 0.00004 -0.00005 -0.00005 0.00004 -0.00005 -0.00008 -0.00002 0.00006 -0.00003 -0.00007 0.00007 -0.00001 -0.00011 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00055 0.00001 -0.00035 0.00002 0.00002 -0.00196 -0.00015 0.00000 0.00010 -0.00010 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00008 -0.00004 -0.00004 0.00005 -0.00007 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00075 0.00054 0.00022 -0.00017 0.00002 0.00015 0.00009 -0.00007 -0.00002 -0.00013 0.00002 0.00009 0.00004 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00013 0.00021 -0.00014 0.00022 0.00009 0.00052 0.00036 0.00001 -0.00001 0.00005 0.00003 0.00007 -0.00002 0.00003 -0.00006 -0.00010 -0.00005 -0.00006 -0.00001 0.00000 0.00003 0.00002 0.00004 -0.00002 0.00001 -0.00001 -0.00004 -0.00001 -0.00002 -0.00017 -0.00003 -0.00008 0.00006 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-0.00017 -0.00014 -0.00030 -0.00028 0.00045 0.00029 0.00041 0.00026 -0.00033 -0.00017 -0.00035 -0.00020 0.00115 0.00204 0.00137 -0.00149 0.00021 0.00094 -0.00014 0.00009 -0.00021 0.00021 -0.00012 -0.00055 -0.00005 0.00020 -0.00015 0.00024 -0.00036 0.00001 -0.00012 0.00000 0.00010 -0.00015 -0.00027 0.00000 0.00038 -0.00011 -0.00012 0.00024 0.00003 -0.00014 0.00003 0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00009 0.00007 0.00001 0.00000 0.00001 -0.00063 -0.00170 0.00262 -0.00019 0.00037 0.00054 -0.00024 -0.00052 0.00018 -0.00018 -0.00003 -0.00011 -0.00002 0.00012 -0.00039 -0.00005 0.00043 -0.00009 -0.00002 0.00013 -0.00036 -0.00023 0.00058 -0.00019 0.00005 0.00013 -0.00021 -0.00012 0.00044 -0.00007 0.00009 -0.00008 0.00010 -0.00022 0.00012 -0.00027 0.00002 0.00025 -0.00030 0.00034 0.00004 -0.00019 0.00009 0.00053 0.00003 0.00010 -0.00012 0.00006 -0.00002 -0.00005 -0.00010 0.00000 0.00011 -0.00014 0.00015 -0.00001 -0.00001 -0.00009 0.00008 -0.00009 0.00013 -0.00004 0.00001 0.00001 -0.00002 0.00011 -0.00003 -0.00007 -0.00533 -0.00208 -0.00155 0.00251 0.00644 0.00712 0.00138 0.00002 -0.00050 -0.00007 -0.00099 -0.00056 0.00021 -0.00004 0.00066 0.00041 0.00087 0.00047 0.00040 0.00000 0.00161 0.00189 0.00121 0.00148 -0.00138 -0.00100 -0.00107 -0.00096 -0.00058 -0.00066 -0.00317 -0.00189 -0.00293 -0.00164 -0.00052 -0.00108 -0.00078 -0.00134 -0.00035 -0.00028 0.00001 0.00009 0.00036 0.00034 -0.00003 -0.00005 -0.00206 -0.00271 -0.00234 -0.00299 -0.00082 -0.00039 -0.00054 -0.00011 -0.00076 -0.00039 -0.00083 -0.00046 0.00049 0.00060 0.00057 0.00069 -0.00022 -0.00047 -0.00062 -0.00087 -0.00071 -0.00096 0.00321 0.00284 0.00189 0.00152 -0.00003 -0.00007 0.00035 0.00030 0.00153 0.00195 0.00210 0.00252 -0.00039 0.00048 -0.00083 0.00004 0.00088 -0.00001 0.00114 0.00025 -0.00019 -0.00016 -0.00031 -0.00027 0.00042 0.00026 0.00047 0.00031 -0.00032 -0.00015 -0.00035 -0.00019 7.69605 3.40245 3.59382 3.06746 2.43033 1.94826 2.65735 2.78860 2.80792 2.76766 2.88076 2.80497 2.59647 2.83643 2.60036 2.85013 2.62339 2.70120 2.68464 2.84945 2.10038 2.10982 2.78285 2.68178 2.81189 2.06563 2.08283 2.74250 2.07217 2.58865 2.07299 2.66381 2.06859 2.65555 2.06832 2.06923 2.05854 2.06720 2.68113 2.07044 2.06879 0.58939 1.52510 1.49174 1.82635 1.89255 1.82531 1.73717 2.03971 2.05840 2.19197 2.03060 2.09497 2.15251 2.03529 2.10741 2.14707 2.02748 2.04636 2.17243 2.06241 2.09380 2.11533 2.07393 2.10068 2.12745 2.05343 2.02898 1.92378 1.90385 1.92856 1.85394 1.81044 2.09481 2.14405 2.04430 2.07002 2.11536 2.09780 2.08983 2.10985 2.07260 1.96596 1.96743 1.98644 2.13572 2.07310 2.07427 2.12700 2.04417 2.11070 2.11222 2.08900 2.08177 2.09622 2.06325 2.12366 2.08860 2.08304 2.11145 2.14905 2.11055 2.01852 2.10567 2.08627 2.09125 2.08212 2.10257 2.09841 -2.03747 0.08442 1.91456 -0.16542 -1.24050 0.70005 -0.32125 2.81432 0.04853 -3.06135 3.11574 0.00586 -3.11425 -0.02777 0.09483 -3.10187 -2.69514 0.51563 0.37313 -2.69929 0.22332 -2.90080 -2.94791 0.21116 2.81795 0.60641 -1.37057 -0.29293 -2.50448 1.80173 2.66755 -0.46836 -0.42256 2.72472 -0.27051 3.03126 2.81831 -0.16310 -0.49429 2.71014 2.58262 -0.49614 0.04379 3.07275 -3.02804 0.00092 -0.48412 -2.76120 2.64042 0.36333 -0.02211 3.10444 3.13676 -0.01988 0.11776 -3.02470 -3.08406 0.05667 3.05087 -0.11170 -0.02952 3.09110 0.20662 -2.98956 2.41579 -0.78040 -1.91471 1.17229 -2.78188 0.36057 0.35385 -2.78689 -0.04376 3.10911 3.09695 -0.03336 0.50495 2.77237 -2.79340 -0.52599 -0.08124 3.07501 3.07541 -0.05153 -0.02003 3.10666 -3.10497 0.02172 -0.01060 3.12902 -3.13130 0.00832 0.00222 -3.12646 3.13213 0.00345 0.02471 -3.12976 -3.11490 0.01382 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001955 0.000188 0.009893 0.002162 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.967568e-06 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 1 1 2 3 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 2 3 4 5 13 38 7 8 9 10 12 13 15 11 22 16 17 14 19 18 25 26 14 20 16 27 28 21 29 21 30 23 31 24 32 33 34 35 24 36 37 4.072 1.7994 1.901 1.624 1.286 1.0305 1.4063 1.4756 1.486 1.4645 1.5245 1.4846 1.374 1.5009 1.3761 1.5081 1.3884 1.4294 1.4207 1.5079 1.1114 1.1166 1.4728 1.4191 1.4878 1.0931 1.1022 1.4511 1.0965 1.3699 1.097 1.4096 1.0946 1.4052 1.0945 1.095 1.0893 1.0939 1.4188 1.0956 1.0947 -DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 7 7 8 6 6 10 6 6 13 6 6 11 7 7 16 9 9 14 7 7 7 18 18 25 2 2 8 11 11 13 8 8 16 10 10 15 10 10 21 12 12 21 11 11 23 14 14 24 17 17 18 9 9 34 19 19 24 20 20 23 1 1 1 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 3 4 5 4 5 5 13 38 8 9 9 10 12 12 13 15 15 11 22 22 16 17 17 14 19 19 18 25 26 25 26 26 8 14 14 13 20 20 16 27 27 15 28 28 21 29 29 21 30 30 23 31 31 24 32 32 18 33 33 34 35 35 24 36 36 23 37 37 33.8053 87.4791 85.3199 104.6527 108.414 104.5512 99.5463 116.897 117.9272 125.6012 116.3462 120.0394 123.331 116.6069 120.7682 123.0211 116.1415 117.2526 124.472 118.1601 119.9867 121.2123 118.7939 120.3706 121.8907 117.6454 116.2639 110.231 109.0574 110.5024 106.218 103.7352 120.0182 122.8581 117.1232 118.6189 121.2001 120.181 119.7557 120.8659 118.7488 112.6523 112.7207 113.7844 122.3662 118.7741 118.8539 121.8648 117.1231 120.9376 121.027 119.6913 119.2708 120.1129 118.2068 121.6771 119.6685 119.3544 120.9723 123.1366 120.9186 115.6553 120.6455 119.5336 119.8208 119.2908 120.4706 120.2343 -DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.002|-DE/DX = -0.0002|-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 = 0.0001|-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 = -0.0008|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 3 4 5 2 4 5 1 1 8 8 9 9 7 7 9 9 7 7 8 8 6 6 12 12 6 6 6 10 10 10 6 6 15 15 6 6 13 13 6 6 22 22 6 6 11 11 7 7 17 17 7 7 16 16 9 9 19 19 9 9 14 14 7 7 25 25 26 26 2 2 8 8 11 11 13 13 8 8 27 27 10 10 29 29 12 12 30 30 11 11 31 31 14 14 32 32 19 19 36 1 1 1 1 1 1 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 2 2 2 3 3 3 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 15 15 15 15 11 11 11 11 22 22 22 22 16 16 16 16 17 17 17 17 14 14 14 14 19 19 19 19 18 18 18 18 18 18 14 14 14 14 20 20 20 20 16 16 16 16 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 13 13 13 38 38 38 8 14 10 12 10 12 13 15 13 15 11 22 11 22 16 17 16 17 18 25 26 18 25 26 2 14 2 14 16 27 16 27 14 19 14 19 34 35 34 35 15 28 15 28 21 29 21 29 13 20 13 20 23 31 23 31 21 30 21 30 21 30 11 20 11 20 24 32 24 32 10 28 10 28 18 33 18 33 17 33 17 33 24 36 24 36 23 37 23 37 20 37 20 -116.4331 4.9562 109.7852 -9.6221 -71.4449 39.7016 -18.4854 161.2474 2.8095 -175.3981 178.5755 0.3679 -178.4455 -1.5888 5.3956 -177.7478 -154.4697 29.5165 21.3558 -154.6579 12.7033 -166.3117 -168.9716 12.0134 161.5359 34.8017 -78.4663 -16.7287 -143.4629 103.269 153.0211 -26.7267 -24.0432 156.209 -15.4692 173.74 161.5223 -9.2686 -28.3004 155.2953 147.9725 -28.4318 2.4881 176.0361 -173.4923 0.0557 -27.6198 -158.0502 151.4189 20.9884 -1.2196 177.8936 179.754 -1.1328 6.7904 -173.2804 -176.6558 3.2733 174.7742 -6.4343 -1.7238 177.0677 11.851 -171.2625 138.4498 -44.6636 -109.664 67.2225 -159.5742 20.4959 20.1658 -159.7641 -2.506 178.1432 177.422 -1.9288 28.8443 158.733 -160.1703 -30.2816 -4.632 176.1579 176.2554 -2.9547 -1.198 177.999 -177.9672 1.2298 -0.5962 179.2886 -179.3928 0.492 0.1034 -179.1477 179.4311 0.1801 1.4341 -179.3131 -178.4503 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 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7.507112 6.992211 4.083423 6.393478 8.409893 8.195608 5.518522 5.289961 2.511675 0.000000 4.951073 6.795475 6.147057 3.360327 4.956941 4.618275 3.472033 4.799809 5.997149 2.143785 7.087381 3.979190 6.246389 7.225620 4.035982 2.667213 1.096531 3.418749 8.294605 8.518911 2.200905 6.579573 9.424269 9.535907 4.900527 4.556307 4.709093 2.366668 0.000000 7.897952 8.377913 8.390594 6.007827 8.455269 4.759478 3.557663 5.993287 5.223373 3.971012 6.574494 2.232751 7.302873 7.514829 6.259517 5.476810 3.446802 1.096964 7.232463 8.855353 2.150624 4.922913 8.599631 9.340552 2.517526 2.583354 7.303979 5.964235 4.338296 0.000000 8.578082 5.807222 7.615517 7.619850 9.157752 4.167198 5.124034 4.909480 2.777488 6.478449 2.181129 5.197565 4.670174 3.436472 6.236877 7.043941 7.488491 6.508875 1.094649 3.919343 7.502092 2.713689 2.166604 3.442545 4.374528 5.415055 6.903561 7.983328 8.476394 6.831219 0.000000 6.673321 2.602661 5.258532 6.854313 6.763237 4.996583 6.347345 4.126977 4.702212 6.935247 3.456682 7.498026 2.694859 2.163388 4.922840 6.381021 8.261986 8.779985 3.918982 1.094520 9.102512 5.809661 3.443086 2.188161 7.309606 7.860094 4.724155 7.053568 8.814345 9.608215 5.013429 0.000000 7.136671 8.475127 8.107161 5.319422 7.378209 5.398476 4.016870 6.165449 6.406570 3.461074 7.681560 3.517759 7.633767 8.249797 5.868354 4.698565 2.205155 2.149335 8.621304 9.598797 1.094991 6.553620 9.900230 10.353469 4.246282 4.056670 6.744248 4.731995 2.517574 2.497472 8.480711 10.133622 0.000000 6.825974 5.983663 6.392941 5.420969 7.807118 2.830381 2.966879 4.205391 2.172347 4.358207 3.487552 2.495240 4.869363 4.634702 5.247070 5.308429 5.149446 3.882092 4.045859 5.877680 4.977475 1.089281 5.420576 6.210354 2.210466 2.045052 6.255216 6.335811 6.205219 4.220153 3.716208 6.751880 5.959353 0.000000 7.750465 5.897107 6.932609 6.625172 8.645964 3.521299 4.221116 4.631428 2.153425 5.665082 2.674330 4.034523 4.767599 3.998917 5.919970 6.394746 6.622147 5.442657 2.643615 4.935368 6.541573 1.093876 3.917763 4.909028 3.407463 3.844924 6.778230 7.439845 7.665049 5.732253 2.162185 5.935732 7.539214 1.847935 0.000000 9.747578 6.185544 8.493301 9.181101 10.150349 5.954744 7.139424 6.179945 4.721824 8.336757 3.450343 7.500283 5.378426 3.906766 7.448737 8.574124 9.463703 8.812424 2.170258 3.429757 9.674193 5.000058 1.095631 2.181608 6.742056 7.774379 7.810397 9.438747 10.352414 9.212005 2.484920 4.354003 10.664440 6.061579 4.404889 0.000000 8.998660 5.000114 7.568486 8.905527 9.193258 6.297073 7.648873 5.918617 5.456785 8.554809 3.959841 8.450490 4.679603 3.443148 6.972835 8.345870 9.818342 9.783391 3.447843 2.175638 10.376069 6.201532 2.185326 1.094750 7.943747 8.785693 6.984597 9.097773 10.531602 10.411957 4.342461 2.535182 11.401833 7.277405 5.904175 2.514922 0.000000 2.444890 1.766781 1.030476 3.270276 2.959802 4.033841 4.827744 2.808472 4.812923 4.698487 4.842422 6.264504 2.533000 3.886552 2.612585 3.565101 5.957212 7.293042 6.160626 4.599764 7.168901 5.882971 6.631366 5.967438 6.741630 6.416065 2.315263 4.163410 6.201028 8.327134 6.997738 4.312411 8.127527 6.236847 6.584125 7.717537 6.683283 0.000000 0.2927877 0.1935056 0.1262834 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= 266 267 267 267 268 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 15576 NPrTT= 79946 LenC2= 13542 LenP2D= 42893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.61D-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= 267 267 267 267 267 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1428.96411130489 -1429.17314901742 -0.209037712524 -1428.59327989078 0.579869126636 -1429.22266329939 -0.629383408607 -1429.44147591368 -0.218812614288 -1429.47721909051 -0.035743176829 -1429.62669471926 -0.149475628750 -1429.65620480828 -0.029510089022 -1429.65849899467 -0.002294186389 -1429.65904652095 -0.000547526284 -1429.65912764865 -0.000081127704 -1429.65914285455 -0.000015205894 -1429.65932933793 -0.000186483384 -1429.65933825822 -0.000008920283 -1429.65933162198 0.000006636237 -1429.65933921331 -0.000007591330 -1429.65934012542 -0.000000912114 -1429.65934015414 -0.000000028718 -1429.65934015561 -0.000000001472 -1429.65934015572 -0.000000000102 -1429.65934015580 -0.000000000084 -1429.65934015573 0.000000000065 -1429.65934016 22 1.426110871583e+03 -7.698426042355e+03 2.669046743210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250466 IEndB= 250466 NGot= 402653184 MDV= 402495811 LenX= 402495811 LenY= 402419194 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. 1.86071061e+00 8.93365122e-01 8.59622788e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 8 8 8 8 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 0.047043576 -0.041796159 0.117801759 0.035145679 0.013151967 0.045341523 -0.016972998 -0.057315026 0.017888280 0.089911705 -0.059499990 -0.187315520 -0.180442244 0.116313983 0.000486011 -0.028243553 -0.004974808 -0.000793104 0.024706496 -0.014020232 0.005546091 0.031802662 -0.007562982 -0.005447119 -0.011140731 -0.010778645 0.019516978 -0.040892468 -0.001004061 -0.009802655 0.008588851 0.002775848 -0.005759940 -0.000043525 0.008740010 -0.006483588 -0.014324644 0.025326914 -0.000992982 0.011294052 -0.013492087 0.001642721 -0.030717097 0.008880829 -0.002465311 0.030642595 0.002880418 0.001846976 0.033524341 0.002887013 0.004825977 -0.003228723 0.022307422 -0.006741704 0.002842866 0.004216145 -0.003176422 -0.011127927 -0.006345680 0.004758402 0.005571636 -0.024714764 0.010135704 0.012337147 0.015863183 -0.017900630 -0.002542764 0.012251261 -0.000498712 -0.009600583 -0.001204549 0.004047121 0.000821535 -0.001134649 -0.005126505 0.004067883 0.000749662 0.006715855 -0.000113693 -0.003363698 0.001950099 0.000490107 -0.004504070 0.001483477 -0.001683500 -0.005197654 0.000875539 0.005841883 0.002423653 0.000405345 0.002948977 0.002385800 -0.000752411 0.000399747 0.000688819 0.000972189 0.005034077 0.001816192 0.000692840 0.006690324 -0.004279526 -0.002193868 -0.009211416 0.007297183 -0.002042416 -0.001177698 0.004147955 0.000428159 -0.003385794 0.000823180 0.001611795 0.005143220 0.005261139 0.008520048 0.187315520 0.033872663 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1429.84550296542 -1429.84558943006 -0.000086464636 -1429.84542014300 0.000169287062 -1429.84559195663 -0.000171813630 -1429.84560304108 -0.000011084453 -1429.84555250543 0.000050535644 -1429.84555345389 -0.000000948455 -1429.84554188213 0.000011571758 -1429.84555687795 -0.000014995818 -1429.84555780788 -0.000000929932 -1429.84555789598 -0.000000088098 -1429.84555789742 -0.000000001446 -1429.84555789762 -0.000000000200 -1429.84555789769 -0.000000000060 -1429.84555789761 0.000000000080 -1429.84555789768 -0.000000000079 -1429.84555790 16 1.423748141736e+03 -7.616287767814e+03 2.630668255896e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250466 IEndB= 250466 NGot= 402653184 MDV= 402495811 LenX= 402495811 LenY= 402419194 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.247913 -18.787923 -18.776459 -18.773420 -18.771781 -10.002482 -9.969914 -9.946276 -9.945552 -9.943180 -9.938652 -9.936737 -9.936416 -9.935315 -9.934457 -9.933479 -9.932689 -9.932224 -9.928381 -9.928032 -9.927482 -9.927047 -9.922849 -9.915479 -7.839168 -5.859929 -5.858900 -5.852231 -0.964798 -0.958904 -0.897938 -0.886630 -0.819289 -0.803623 -0.773311 -0.747195 -0.720156 -0.715964 -0.701749 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0.336848 0.339353 0.346695 0.351373 0.358031 0.363217 0.365264 0.367003 0.371667 0.375027 0.383594 0.385369 0.395629 0.401402 0.407009 0.409252 0.411488 0.419519 0.428259 0.436859 0.440628 0.451875 0.453122 0.464124 0.467795 0.473128 0.481263 0.488256 0.491403 0.506095 0.512958 0.517574 0.522507 0.530544 0.538447 0.552201 0.556965 0.562486 0.568340 0.583853 0.594128 0.604347 0.606462 0.615435 0.624992 0.631916 0.651765 0.657307 0.667738 0.677308 0.689668 0.703042 0.707575 0.713956 0.723169 0.747502 0.768107 0.778724 0.793730 0.812209 0.842981 0.849763 0.860564 0.866705 0.872757 0.879389 0.902824 0.911600 0.917977 0.919590 0.926682 0.936654 0.960617 0.972945 0.978395 0.995719 1.013990 1.028950 1.058369 1.071738 1.089736 1.102348 1.117899 1.129637 1.140186 1.148050 1.153469 1.168305 1.183980 1.199302 1.204519 1.222706 1.232592 1.257774 1.270219 1.292303 1.300302 1.363440 1.364434 1.420564 1.451307 1.467748 1.516648 1.693747 1.770514 5.023656 5.045651 5.053538 7.204718 22.253110 22.415201 22.464595 22.518874 22.552621 22.567878 22.576603 22.603312 22.614570 22.633505 22.649655 22.665706 22.671515 22.693473 22.713548 22.738130 22.741207 22.768999 22.795753 41.380824 41.431837 41.537391 41.546692 191.408163 121.097395 29.118691 29.117930 29.117259 29.118972 15.953589 15.957437 15.953494 15.954475 15.954341 15.953175 15.953352 15.955850 15.951581 15.954151 15.951303 15.955562 15.955591 15.955420 15.953978 15.953994 15.955628 15.952352 15.954245 18.406172 17.470760 17.472798 17.480543 2.531351 2.595563 2.569999 2.808293 1.545173 1.529285 1.528662 1.619581 1.663892 1.597781 1.637596 1.663739 1.731193 2.472677 1.799289 1.747099 1.560255 1.448843 1.518424 1.403339 1.528969 1.195521 1.515947 1.347832 1.729191 1.379816 1.393398 1.364222 1.900684 1.126628 1.394676 1.340500 1.471566 1.345964 1.754727 1.343805 1.668946 1.396397 1.761813 1.374599 1.493164 1.413917 1.607645 1.660145 1.481001 1.406768 1.774999 1.650377 1.642456 1.492884 1.290272 2.175579 1.934002 1.719197 1.470879 2.355731 2.135157 1.598887 2.331951 1.401788 1.678115 1.599634 2.778668 1.871293 2.836988 1.553007 1.599829 2.246293 2.288464 1.652259 1.819091 1.243666 1.274488 1.648087 1.286394 1.483568 1.438741 1.279008 1.301360 1.565308 1.413903 1.644677 1.078104 1.680158 1.258453 1.521507 1.500186 1.422808 1.616297 1.738887 1.660505 1.436277 1.503199 1.149339 1.303204 1.478884 1.429440 1.610567 1.490374 1.378900 1.358104 1.469002 1.360726 1.578846 1.782470 1.681290 1.531322 1.575745 1.812735 1.791025 1.862963 1.622210 1.711865 1.787401 1.754418 1.605420 1.570078 1.957271 1.775434 1.802355 1.729672 1.850822 1.601298 1.820986 1.988915 2.009631 1.909849 1.780149 2.067963 1.933407 1.881542 2.031131 2.105179 1.936062 2.062880 2.306386 1.701716 2.207791 2.451262 2.100601 2.334741 2.323569 2.204383 2.237689 2.060533 2.196073 2.172057 2.114765 1.944721 2.440795 2.195330 2.270947 2.485737 2.056804 2.589746 1.904629 2.935570 2.650447 2.458991 2.342884 2.151285 2.098784 2.701929 2.865035 2.614415 2.484461 2.482302 2.391285 2.443958 2.393356 2.359084 2.443175 2.598489 2.440339 2.485953 2.573239 2.625113 2.403462 2.710602 2.513592 2.764643 2.948648 2.893555 2.831295 2.821125 2.758295 2.813197 2.874548 2.911959 3.024215 2.992418 2.847535 3.045818 2.964061 2.927604 3.207289 2.659454 2.710159 2.656130 2.947771 2.898011 2.881728 2.998204 3.027484 3.286581 2.700042 2.862941 2.975475 2.916807 2.953869 3.172289 2.926575 3.650496 2.917412 3.432933 3.000339 3.525563 4.311344 5.227673 5.143227 13.826025 13.848001 13.825699 29.618880 57.412428 57.407037 57.407486 57.409655 57.404508 57.410786 57.403717 57.406207 57.408652 57.406694 57.397468 57.402241 57.397328 57.397069 57.391059 57.400467 57.387157 57.381366 57.391194 105.859378 105.853333 105.842842 105.842312 495.098361 1.423748141736D+03 PT58168.400S Mon Oct 2 20:21:34 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O O O 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 1.329120 -0.539134 -0.606841 -0.460828 -0.463523 0.010266 0.187216 0.211464 0.372852 0.408048 0.195901 -0.574104 -0.009604 0.171265 -0.409676 -0.453654 -0.449284 -0.214679 -0.410875 -0.351816 -0.249428 -0.774354 -0.254781 -0.260874 0.253587 0.233756 0.256667 0.245298 0.251521 0.230974 0.252367 0.263615 0.233847 0.231445 0.247735 0.233688 0.238662 0.424161 0.00000 -10.00248 -9.96991 -9.94628 -9.94555 -9.94318 -9.93865 -9.93674 -9.93642 -9.93532 -9.93446 -9.93348 -9.93269 -9.93222 -9.92838 -9.92803 -9.92748 -9.92705 -9.92285 -9.91548 -7.83917 -5.85993 -5.85890 -5.85223 -0.96480 -0.95890 -0.89794 -0.88663 -0.81929 -0.80362 -0.77331 -0.74720 -0.72016 -0.71596 -0.70175 -0.67944 -0.67057 -0.63087 -0.61957 -0.59497 -0.58961 -0.56911 -0.55709 -0.52442 -0.52028 -0.48983 -0.47928 -0.47324 -0.46308 -0.44497 -0.44201 -0.43280 -0.42621 -0.41595 -0.41088 -0.40801 -0.40138 -0.39821 -0.39536 -0.38774 -0.38306 -0.37830 -0.36981 -0.36126 -0.35622 -0.34017 -0.33905 -0.33512 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6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74143 1.22675 0.98460 1.00070 1.22705 0.70976 1.78948 1.79311 1.79965 0.21155 0.21122 0.20909 0.58100 0.62629 0.72700 0.37225 0.45990 0.35997 1.13250 0.85921 0.96578 0.89296 1.18166 1.18601 1.00491 0.31410 0.33876 0.38102 1.13258 0.85922 0.95776 0.96401 1.08305 1.11160 1.16343 0.43947 0.42498 0.48105 1.13282 0.85889 0.97671 0.96096 1.03856 1.17446 1.05288 0.41283 0.44868 0.36836 1.13284 0.85894 0.97948 1.02457 1.18559 1.12939 0.94827 0.49685 0.47290 0.33227 1.17428 0.81375 0.74008 0.53769 0.90498 0.88289 0.82653 -0.11938 -0.04802 0.14925 1.17437 0.81373 0.74823 0.47406 0.90659 0.88463 0.78156 -0.07507 -0.10084 0.20378 1.17432 0.81371 0.74976 0.45774 0.89219 0.91933 0.80695 -0.12712 -0.02701 0.13208 1.17438 0.81382 0.75139 0.44927 0.84849 0.88971 0.85187 0.01169 -0.14465 0.01057 1.17436 0.81379 0.75474 0.41570 0.92005 0.88500 0.78574 -0.10707 -0.26754 0.20644 1.17438 0.81372 0.75147 0.51464 0.87014 0.92637 0.79123 -0.05412 -0.14185 0.12621 1.17420 0.81413 0.72270 0.69289 0.86942 0.92286 0.91005 0.10434 0.21454 0.18877 1.17455 0.81358 0.78347 0.41642 0.89730 0.91356 0.67707 0.22180 0.18230 0.19546 1.17431 0.81374 0.75016 0.48520 0.90423 0.90452 0.81464 -0.12259 -0.15508 0.17792 1.17437 0.81387 0.74587 0.63798 0.89765 0.90585 0.79460 0.24110 0.13567 0.17999 1.17442 0.81387 0.73755 0.71762 0.90273 0.90260 0.76143 0.13167 0.15792 0.09962 1.17442 0.81393 0.75630 0.61231 0.92444 0.92344 0.74625 0.03464 0.20845 0.22379 1.17447 0.81406 0.75701 0.53973 0.90687 0.90613 0.75135 0.08445 0.07970 0.19248 1.17436 0.81398 0.75107 0.56169 0.90798 0.91918 0.79105 0.15160 0.10081 0.22941 1.17440 0.81396 0.75615 0.56287 0.89856 0.94117 0.76614 0.15581 0.10773 0.20951 1.17439 0.81414 0.75365 0.51669 0.92917 0.89789 0.78777 0.12145 0.02479 0.21241 1.17438 0.81407 0.74769 0.68726 0.86865 0.90722 0.84393 0.25364 0.25460 0.19983 1.17444 0.81410 0.75828 0.53700 0.88603 0.94522 0.76422 0.01547 0.14511 0.19282 1.17441 0.81413 0.75484 0.54118 0.90708 0.91754 0.78253 0.13591 -0.01273 0.22060 0.50212 0.23190 0.50136 0.25458 0.50952 0.11375 0.51342 0.21758 0.51489 0.23312 0.51418 0.25587 0.51593 0.23621 0.51094 0.19999 0.51441 0.24780 0.51785 0.23674 0.51419 0.25189 0.51524 0.25008 0.51472 0.24385 0.43631 0.13913 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O O O 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 0.969202 -0.256912 -0.617145 -0.425154 -0.561104 0.137967 0.188959 0.208059 0.343456 0.418792 0.227802 -0.613919 -0.275494 0.252949 -0.526957 -0.399428 -0.417987 -0.206248 -0.401117 -0.386305 -0.232359 -0.751274 -0.232695 -0.235489 0.265983 0.244065 0.376727 0.268998 0.251982 0.229946 0.247860 0.289071 0.237781 0.245411 0.233920 0.234676 0.241425 0.424555 0.00000 1.91540340e+00 2.53309217e+00 1.90455852e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8685 6.4385 0.4841 8.0864 -129.6490 -142.7404 -148.4900 -14.0168 -6.6764 -1.0405 10.6441 -2.4473 -8.1969 -14.0168 -6.6764 -1.0405 63.0025 245.2811 7.7979 1.3198 70.7606 22.8833 -6.8604 44.0324 -7.9881 -33.3124 -4179.5430 -5696.4395 -724.1537 319.5268 186.2292 259.8656 -73.2209 290.9143 -281.6977 -1629.5690 -923.7518 -1090.7024 -86.6113 87.5747 176.3612 0 -1429.8455579 3.049E-9 1.74E-4 7.9136514,-1.8194827,-6.0941687,-10.4211621,-4.9637347,-0.7736131 C01 [X(C19H14O4S1)] 1.9154034 2.5330922 0.1904559 @ 0.000376762 -0.000763106 0.000879373 -0.000081265 -0.000024089 -0.000082879 -0.000556395 0.000257181 -0.000271458 0.000144228 0.000374962 0.000140351 -0.000031863 0.000235874 -0.000747534 0.000102249 -0.000021355 -0.000006872 0.000037340 0.000098752 -0.000009340 -0.000309012 0.000082610 0.000048276 0.000078056 -0.000023138 -0.000016942 0.000085507 -0.000147107 -0.000105679 -0.000040101 0.000050583 0.000020587 -0.000058756 -0.000118470 -0.000103152 0.000361424 0.000038014 -0.000016943 -0.000095367 -0.000075114 0.000074400 -0.000031786 -0.000074974 -0.000245008 -0.000009446 -0.000293137 0.000119579 -0.000186097 0.000063035 -0.000008358 -0.000044335 -0.000073401 0.000047132 0.000015411 -0.000032795 0.000005596 0.000003632 0.000021550 0.000021937 0.000069228 0.000137500 0.000000031 -0.000049532 -0.000032742 0.000073884 0.000009032 -0.000010573 0.000002767 0.000026685 -0.000009678 -0.000006129 -0.000005547 0.000035330 0.000024559 0.000030639 0.000018154 0.000044714 0.000047531 0.000073457 0.000080479 0.000017858 0.000062874 -0.000053549 -0.000000443 0.000002294 -0.000011236 0.000007468 -0.000015763 -0.000043911 -0.000011515 0.000002420 -0.000010409 0.000004867 0.000008928 -0.000000701 -0.000011584 -0.000004373 -0.000009212 -0.000003839 0.000002915 -0.000005148 0.000013202 0.000001850 -0.000013090 0.000001383 -0.000003902 0.000007068 0.000013870 0.000004737 0.000017309 0.000080513 0.000150702 0.000159510 324.26589999999976 AuxInfo=1/0/N:22,23,21,18,24,19,17,12,20,15,9,11,10,7,14,8,16,6,13,2,3,5,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.1,22.1,24.3/rA:38S3O1OOO1C3C3C3C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s6;s6;s7;s9;s7;s2s8;s11s13;s8;s4s10s15;s10;s12;s11;s14;s17s18;s9;s19;s20s23;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000149855 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C19H14O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.26589999999976 0 1 AuxInfo=1/0/N:22,23,21,18,24,19,17,12,20,15,9,11,10,7,14,8,16,6,13,2,3,5,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.1,22.1,24.3/rA:38S3O1OOO1C3C3C3C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s6;s6;s7;s9;s7;s2s8;s11s13;s8;s4s10s15;s10;s12;s11;s14;s17s18;s9;s19;s20s23;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32249.inp" -scrdir="/scratch/" chk=000149855-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 000149855 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 32 16 16 16 16 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 31.9720718 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 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 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 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| 0.001028 0.000181 0.044928 0.012233 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.368835e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2132.0258571512 276 644 276 88 88 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.26589999999976 AuxInfo=1/0/N:22,23,21,18,24,19,17,12,20,15,9,11,10,7,14,8,16,6,13,2,3,5,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.1,22.1,24.3/rA:38S3O1OOO1C3C3C3C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s6;s6;s7;s9;s7;s2s8;s11s13;s8;s4s10s15;s10;s12;s11;s14;s17s18;s9;s19;s20s23;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.071969 0.000000 1.799422 2.764425 0.000000 1.901041 4.417459 2.929592 0.000000 1.624015 4.259018 2.778765 2.793338 0.000000 4.785187 3.697900 4.433763 3.529163 5.381269 0.000000 4.891928 4.837349 5.033207 3.227550 5.473667 1.406284 0.000000 3.911228 2.401672 3.412062 3.147377 4.272902 1.475616 2.469586 0.000000 5.969670 4.124767 5.275028 4.865572 6.663170 1.485998 2.572713 2.516328 0.000000 4.166625 5.048044 4.794675 2.404284 4.526237 2.486811 1.464473 2.831427 3.893125 0.000000 6.516600 3.665188 5.515308 5.758438 7.041137 2.550166 3.846119 2.870677 1.500867 4.995577 0.000000 6.211000 6.238398 6.398175 4.430446 6.884554 2.580260 1.524498 3.904793 3.109714 2.543340 4.528463 0.000000 4.468948 1.285967 3.394878 4.250868 4.781517 2.573509 3.835838 1.484620 2.897716 4.314401 2.495781 5.151717 0.000000 5.889244 2.424433 4.711904 5.518152 6.252631 2.971619 4.359960 2.523251 2.542668 5.192581 1.429409 5.390958 1.472763 0.000000 3.056144 2.779182 3.098546 2.409031 3.080094 2.505028 2.884626 1.374020 3.805674 2.493220 4.221952 4.405503 2.426838 3.718074 0.000000 2.894042 4.172476 3.660530 1.541171 3.040066 2.936830 2.574241 2.475998 4.413162 1.508097 5.215209 3.933832 3.789920 4.993994 1.487785 0.000000 5.035072 6.390933 5.964565 3.246814 5.262638 3.747193 2.485919 4.195073 5.045526 1.388430 6.218480 2.884433 5.677607 6.513551 3.723099 2.493828 0.000000 6.840480 7.400790 7.361889 4.956379 7.364510 3.874401 2.575298 5.011612 4.568852 2.874140 5.928220 1.507864 6.377703 6.729364 5.191394 4.379913 2.439371 0.000000 7.926184 4.848023 6.852241 7.158626 8.436257 3.832959 4.998318 4.270034 2.554215 6.242877 1.420711 5.389901 3.782921 2.438480 5.601230 6.582845 7.376342 6.754209 0.000000 6.851177 2.916552 5.499743 6.743460 7.080659 4.384703 5.762887 3.806558 3.849494 6.542827 2.481698 6.770590 2.506883 1.419137 4.838170 6.221544 7.855602 8.097501 2.825003 0.000000 6.363087 7.463857 7.184481 4.501900 6.699454 4.312082 2.924417 5.127958 5.333852 2.488119 6.622003 2.516219 6.590008 7.189979 4.937368 3.853644 1.451145 1.369928 7.600130 8.553939 0.000000 6.845369 5.351493 6.194745 5.608833 7.721368 2.533142 3.137684 3.777871 1.376133 4.579058 2.468971 3.040253 4.186198 3.712692 4.992047 5.351930 5.543209 4.503620 2.961111 4.882567 5.528101 0.000000 8.659993 5.107072 7.415799 8.132082 9.057842 4.995031 6.244544 5.120617 3.846239 7.387743 2.463727 6.754743 4.283430 2.811381 6.385475 7.542024 8.566562 8.100667 1.409616 2.436907 8.882741 4.333070 0.000000 8.192893 4.315201 6.831222 7.959797 8.463337 5.228035 6.577228 4.944683 4.362542 7.527913 2.865133 7.361642 3.794237 2.447383 6.075559 7.397209 8.789285 8.707250 2.457403 1.405241 9.319196 5.137735 1.418790 0.000000 7.020737 6.434842 6.999027 5.332239 7.645127 2.765232 2.175129 4.179979 2.807649 3.402075 4.106361 1.111420 5.236871 5.174064 4.912064 4.711536 3.810226 2.163989 4.722895 6.472212 3.334137 2.564300 6.100895 6.869160 0.000000 6.286699 6.543304 6.414920 4.546665 7.192776 3.013894 2.163875 4.360714 3.332479 3.152685 4.828648 1.116551 5.512254 5.736376 4.928211 4.422989 3.512831 2.112057 5.659521 7.120259 3.131940 2.911440 7.048458 7.691710 1.752493 0.000000 2.964778 2.501372 2.937294 2.973694 2.542541 3.495893 3.973339 2.150357 4.663889 3.477913 4.810258 5.491597 2.625045 4.008421 1.093143 2.230007 4.587072 6.231098 6.149177 4.880074 5.878050 5.917546 6.735980 6.203791 5.966329 6.018059 0.000000 3.136934 4.834420 4.234927 2.145036 2.788076 3.953389 3.484437 3.393668 5.431964 2.184811 6.161494 4.724327 4.605585 5.851965 2.179724 1.102250 2.641515 4.887494 7.507112 6.992211 4.083424 6.393479 8.409894 8.195608 5.518523 5.289962 2.511675 0.000000 4.951073 6.795475 6.147057 3.360327 4.956940 4.618274 3.472033 4.799809 5.997149 2.143784 7.087381 3.979190 6.246388 7.225620 4.035982 2.667213 1.096531 3.418749 8.294605 8.518911 2.200905 6.579572 9.424269 9.535906 4.900527 4.556308 4.709093 2.366668 0.000000 7.897951 8.377913 8.390593 6.007826 8.455268 4.759478 3.557662 5.993286 5.223372 3.971012 6.574493 2.232751 7.302872 7.514829 6.259516 5.476809 3.446802 1.096964 7.232463 8.855352 2.150624 4.922913 8.599631 9.340552 2.517525 2.583354 7.303979 5.964235 4.338296 0.000000 8.578082 5.807222 7.615517 7.619851 9.157752 4.167198 5.124034 4.909479 2.777488 6.478449 2.181129 5.197565 4.670174 3.436473 6.236877 7.043941 7.488491 6.508874 1.094650 3.919343 7.502092 2.713688 2.166605 3.442546 4.374527 5.415054 6.903561 7.983329 8.476394 6.831218 0.000000 6.673321 2.602662 5.258532 6.854314 6.763237 4.996583 6.347345 4.126977 4.702213 6.935247 3.456682 7.498026 2.694860 2.163388 4.922840 6.381021 8.261985 8.779985 3.918981 1.094520 9.102512 5.809661 3.443086 2.188160 7.309606 7.860094 4.724155 7.053568 8.814345 9.608214 5.013429 0.000000 7.136671 8.475127 8.107162 5.319422 7.378209 5.398476 4.016870 6.165449 6.406570 3.461074 7.681560 3.517758 7.633767 8.249797 5.868354 4.698565 2.205156 2.149334 8.621304 9.598798 1.094991 6.553619 9.900230 10.353470 4.246282 4.056671 6.744249 4.731996 2.517575 2.497472 8.480710 10.133623 0.000000 6.825974 5.983663 6.392942 5.420970 7.807118 2.830382 2.966879 4.205391 2.172347 4.358207 3.487552 2.495241 4.869364 4.634703 5.247070 5.308429 5.149446 3.882092 4.045859 5.877680 4.977476 1.089281 5.420576 6.210354 2.210466 2.045052 6.255216 6.335811 6.205219 4.220152 3.716208 6.751881 5.959353 0.000000 7.750465 5.897107 6.932609 6.625172 8.645964 3.521300 4.221116 4.631428 2.153425 5.665082 2.674330 4.034524 4.767599 3.998918 5.919970 6.394746 6.622146 5.442657 2.643616 4.935368 6.541574 1.093877 3.917764 4.909029 3.407463 3.844923 6.778230 7.439846 7.665049 5.732253 2.162185 5.935732 7.539214 1.847935 0.000000 9.747577 6.185543 8.493300 9.181100 10.150349 5.954744 7.139424 6.179944 4.721823 8.336756 3.450342 7.500283 5.378426 3.906766 7.448736 8.574123 9.463702 8.812424 2.170257 3.429756 9.674193 5.000057 1.095630 2.181609 6.742055 7.774378 7.810396 9.438747 10.352413 9.212005 2.484920 4.354003 10.664440 6.061579 4.404889 0.000000 8.998660 5.000115 7.568486 8.905527 9.193258 6.297074 7.648873 5.918617 5.456785 8.554810 3.959841 8.450490 4.679604 3.443148 6.972835 8.345870 9.818342 9.783391 3.447843 2.175638 10.376069 6.201532 2.185326 1.094750 7.943747 8.785693 6.984597 9.097773 10.531602 10.411956 4.342461 2.535182 11.401833 7.277406 5.904176 2.514922 0.000000 2.444890 1.766780 1.030475 3.270276 2.959802 4.033841 4.827744 2.808472 4.812923 4.698487 4.842422 6.264503 2.532999 3.886551 2.612585 3.565101 5.957211 7.293041 6.160625 4.599764 7.168900 5.882970 6.631366 5.967438 6.741629 6.416065 2.315262 4.163410 6.201028 8.327133 6.997738 4.312412 8.127527 6.236846 6.584125 7.717537 6.683283 0.000000 C19H14O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.26589999999976 AuxInfo=1/0/N:22,23,21,18,24,19,17,12,20,15,9,11,10,7,14,8,16,6,13,2,3,5,4,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.1,22.1,24.3/rA:38S3O1OOO1C3C3C3C3C3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s1;;s6;s6;s6;s7;s9;s7;s2s8;s11s13;s8;s4s10s15;s10;s12;s11;s14;s17s18;s9;s19;s20s23;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s22;s23;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2927877 0.1935056 0.1262834 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= 15576 NPrTT= 79946 LenC2= 13542 LenP2D= 42893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.61D-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= 267 267 267 267 267 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1429.26101549629 -1429.36450927019 -0.103493773903 -1427.90709521280 1.457414057387 -1429.41220261990 -1.505107407097 -1429.59033375069 -0.178131130790 -1429.62107703177 -0.030743281078 -1429.79202545557 -0.170948423806 -1429.81748068062 -0.025455225045 -1429.84299518899 -0.025514508372 -1429.84516736009 -0.002172171103 -1429.84535802551 -0.000190665417 -1429.84541431262 -0.000056287114 -1429.84542724607 -0.000012933449 -1429.84560480858 -0.000177562508 -1429.84560798942 -0.000003180839 -1429.84558610884 0.000021880584 -1429.84561201281 -0.000025903978 -1429.84561367635 -0.000001663531 -1429.84561369406 -0.000000017715 -1429.84561369510 -0.000000001038 -1429.84561369567 -0.000000000568 -1429.84561369569 -0.000000000027 -1429.84561369570 -0.000000000005 -1429.84561369572 -0.000000000023 -1429.84561370 24 1.423747727492e+03 -7.616286951530e+03 2.630667753191e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250918 IEndB= 250918 NGot= 402653184 MDV= 402495359 LenX= 402495359 LenY= 402418742 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652524 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= 780000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 1.81D+03 3.01D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 4.43D+02 2.76D+00. 114 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 2.20D+00 1.38D-01. 114 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 2.96D-03 6.00D-03. 99 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 1.05D-06 6.47D-05. 20 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 9.81D-11 1.10D-06. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 1.60D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 9.24D-14 Solved reduced A of dimension 578 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.214 -21.780 327.023 24.390 21.211 143.114 736.695 -51.247 852.321 113.499 99.483 336.149 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6954.700S Mon Oct 2 20:50:46 2017 -88.24792 -18.78793 -18.77646 -18.77341 -18.77178 -10.00248 -9.96992 -9.94628 -9.94556 -9.94319 -9.93866 -9.93674 -9.93641 -9.93532 -9.93446 -9.93348 -9.93269 -9.93224 -9.92838 -9.92804 -9.92749 -9.92706 -9.92285 -9.91548 -7.83918 -5.85994 -5.85891 -5.85224 -0.96480 -0.95890 -0.89794 -0.88663 -0.81930 -0.80363 -0.77332 -0.74720 -0.72016 -0.71597 -0.70175 -0.67944 -0.67057 -0.63087 -0.61958 -0.59497 -0.58961 -0.56911 -0.55710 -0.52442 -0.52029 -0.48983 -0.47928 -0.47325 -0.46309 -0.44497 -0.44201 -0.43280 -0.42621 -0.41595 -0.41088 -0.40801 -0.40138 -0.39821 -0.39536 -0.38774 -0.38306 -0.37830 -0.36981 -0.36127 -0.35622 -0.34017 -0.33905 -0.33512 -0.32582 -0.32282 -0.31653 -0.30906 -0.30396 -0.29966 -0.27405 -0.26166 -0.25305 -0.24974 -0.24251 -0.23575 -0.23436 -0.22936 -0.22600 -0.18852 -0.13157 -0.11582 -0.09649 -0.07661 -0.06686 -0.05328 -0.03382 -0.01216 -0.00984 0.02720 0.03805 0.07255 0.08405 0.09081 0.09518 0.09830 0.10765 0.11294 0.11846 0.12119 0.12350 0.12705 0.13371 0.14333 0.14784 0.15791 0.16142 0.17244 0.17354 0.17682 0.18860 0.19364 0.20389 0.20484 0.21096 0.22241 0.23198 0.24238 0.24708 0.25092 0.25475 0.25708 0.26169 0.26907 0.27642 0.28240 0.28667 0.29125 0.30082 0.30525 0.31277 0.31541 0.32104 0.32448 0.33011 0.33685 0.33933 0.34668 0.35138 0.35802 0.36323 0.36522 0.36695 0.37161 0.37501 0.38357 0.38537 0.39561 0.40138 0.40700 0.40927 0.41147 0.41953 0.42826 0.43685 0.44062 0.45191 0.45310 0.46412 0.46778 0.47312 0.48125 0.48826 0.49137 0.50612 0.51295 0.51756 0.52250 0.53055 0.53844 0.55221 0.55696 0.56248 0.56834 0.58386 0.59412 0.60437 0.60649 0.61545 0.62497 0.63195 0.65177 0.65731 0.66775 0.67732 0.68967 0.70303 0.70757 0.71394 0.72316 0.74751 0.76811 0.77872 0.79375 0.81217 0.84298 0.84975 0.86054 0.86671 0.87276 0.87939 0.90282 0.91160 0.91796 0.91958 0.92669 0.93665 0.96063 0.97291 0.97833 0.99568 1.01396 1.02896 1.05835 1.07173 1.08976 1.10235 1.11790 1.12962 1.14021 1.14803 1.15348 1.16830 1.18395 1.19934 1.20450 1.22272 1.23257 1.25777 1.27018 1.29230 1.30027 1.36343 1.36444 1.42056 1.45130 1.46774 1.51665 1.69374 1.77052 5.02369 5.04570 5.05355 7.20471 22.25310 22.41519 22.46459 22.51887 22.55261 22.56787 22.57660 22.60331 22.61457 22.63350 22.64966 22.66570 22.67151 22.69347 22.71354 22.73813 22.74120 22.76899 22.79575 41.38082 41.43183 41.53739 41.54670 191.40815 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O O O 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 0.969231 -0.256936 -0.617174 -0.425114 -0.561111 0.137931 0.188742 0.208126 0.343201 0.418806 0.227766 -0.613850 -0.275262 0.252981 -0.527060 -0.399444 -0.417764 -0.206228 -0.401129 -0.386353 -0.232409 -0.751336 -0.232688 -0.235537 0.265995 0.244060 0.376838 0.269015 0.251916 0.229944 0.247881 0.289103 0.237809 0.245426 0.233947 0.234679 0.241450 0.424546 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O O C C C C C C C C C C C C C C C C C C C 0.969231 -0.256936 -0.192628 -0.425114 -0.561111 0.137931 0.188742 0.208126 0.343201 0.418806 0.227766 -0.103795 -0.275262 0.252981 -0.150222 -0.130429 -0.165847 0.023716 -0.153248 -0.097250 0.005401 -0.271962 0.001991 0.005913 0.00000 1.20964092e+00 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