Gaussian 09 GINC-KIMIK2064 CBGUSER 000048200 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 230.22089999999992 0 1 AuxInfo=1/0/N:14,15,17,12,13,16,9,7,8,5,6,4,11,10,3,2,1/E:(1,2)(4,5)(8,9)(10,11)/CRV:13.3,16.1/rA:44SO1NCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1;s2s3s10;s10;s10;s12;s13;s1;s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9047.inp" -scrdir="/scratch/" chk=000048200.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000048200 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 16 11 4 11 29 5 6 18 7 19 20 8 21 22 9 23 24 9 25 26 27 28 11 12 13 14 30 31 15 32 33 34 35 36 37 38 39 17 40 41 42 43 44 1.85 1.8026 1.2312 1.4461 1.3896 1.0151 1.5324 1.5323 1.0971 1.5288 1.0967 1.0976 1.5288 1.0976 1.0965 1.5256 1.0961 1.0962 1.5257 1.0968 1.0959 1.097 1.0957 1.5469 1.5532 1.5532 1.5275 1.0981 1.0949 1.5275 1.0964 1.0985 1.0928 1.0961 1.0928 1.0932 1.0952 1.0937 1.5168 1.091 1.0931 1.0954 1.0954 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 10 4 4 11 3 3 3 5 5 6 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 1 1 1 11 11 12 2 2 3 10 10 10 14 14 30 10 10 10 15 15 32 12 12 12 34 34 35 13 13 13 37 37 38 1 1 1 17 17 40 16 16 16 42 42 43 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 11 29 29 5 6 18 6 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 11 12 13 12 13 13 3 10 10 14 30 31 30 31 31 15 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 17 40 41 40 41 41 42 43 44 43 44 44 97.2699 122.1828 118.6192 118.9214 111.0733 111.0628 107.3786 111.2572 107.8597 108.0266 112.4939 110.2925 108.9696 109.3341 108.7176 106.8607 112.4926 108.8827 110.629 108.637 109.2953 106.7171 111.6575 109.3848 110.0747 109.4403 109.5664 106.5835 111.664 109.7006 109.5101 109.5291 109.5588 106.7537 111.7197 109.3732 109.6774 109.3669 109.6783 106.9036 108.6959 108.6879 108.6793 110.8688 110.9243 108.9293 123.0433 123.351 113.6055 115.8353 108.8941 111.9187 107.4177 109.2338 102.6176 115.8497 111.2195 109.5011 108.3847 106.3832 104.8324 112.7701 109.0686 112.3084 106.7545 108.9357 106.6765 111.6867 109.7223 111.696 107.2564 108.6715 107.6263 110.5697 111.1939 110.9699 106.4192 108.5134 109.0304 111.4988 111.6246 109.9701 108.5579 107.4883 107.5316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 16 16 16 10 10 10 11 11 11 29 29 29 4 4 29 29 3 3 3 6 6 6 18 18 18 3 3 3 5 5 5 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 1 1 12 12 13 13 1 1 1 11 11 11 13 13 13 1 1 1 11 11 11 12 12 12 10 10 10 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 1 1 1 40 40 40 41 41 41 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 10 10 10 16 16 16 4 4 4 4 4 4 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 11 12 13 17 40 41 5 6 18 5 6 18 2 10 2 10 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 2 3 2 3 2 3 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 42 43 44 42 43 44 42 43 44 60.0009 -60.7608 -179.1755 179.9977 62.0072 -59.536 -147.8087 87.8058 -30.0993 38.3009 -86.0846 156.0102 0.0008 179.8543 173.8735 -6.273 -71.7172 50.638 167.6449 52.5582 174.9133 -68.0798 170.8662 -66.7787 50.2283 71.7281 -167.7956 -50.8209 -52.5531 67.9232 -175.1021 -170.7606 -50.2843 66.6904 -53.7573 -175.0456 68.1644 -176.6519 62.0598 -54.7302 67.0254 -54.2629 -171.0529 53.7522 -67.868 175.2794 -66.8655 171.5144 54.6617 177.0494 55.4292 -61.4234 54.3308 -66.8979 176.161 175.5868 54.3582 -62.5829 -67.8833 170.888 53.9469 -54.33 66.9023 -176.1598 67.3892 -171.3785 -54.4405 -175.829 -54.5967 62.3413 -120.7139 59.4331 -1.3062 178.8408 119.8555 -59.9975 -57.4173 -178.5641 68.6934 -176.8299 62.0234 -50.7192 60.8395 -60.3072 -173.0498 -177.8573 57.8055 -57.5875 -58.4167 177.246 61.8531 63.8805 -60.4568 -175.8497 62.6931 -178.8901 -60.8545 -175.3713 -56.9545 61.0811 -64.7658 53.651 171.6866 -66.7874 174.416 55.1519 59.0044 -59.7923 -179.0564 171.2694 52.4727 -66.7914 61.1357 -60.4724 -179.7354 -177.9908 60.4012 -58.8619 -60.7868 177.6052 58.3421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 264 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 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 62565 LenC2= 11893 LenP2D= 37374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.61D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00273 0.00359 0.00406 0.00430 0.00486 0.00506 0.00553 0.00586 0.00648 0.00678 0.01065 0.01905 0.01987 0.02049 0.02393 0.03063 0.03446 0.03615 0.03669 0.03967 0.04161 0.04368 0.04605 0.04686 0.04785 0.04831 0.04884 0.05102 0.05262 0.05414 0.05476 0.05488 0.05513 0.05575 0.05601 0.05633 0.05644 0.05681 0.05740 0.06150 0.06599 0.06988 0.07927 0.07979 0.08134 0.08159 0.08164 0.08253 0.08317 0.08566 0.08789 0.08901 0.10941 0.12101 0.12126 0.12287 0.12675 0.13604 0.14189 0.15278 0.15500 0.15790 0.15892 0.15988 0.16001 0.16009 0.16024 0.16053 0.16095 0.16142 0.17142 0.17421 0.18457 0.19928 0.21226 0.21909 0.22115 0.22360 0.23317 0.24253 0.24805 0.27085 0.27366 0.27822 0.28015 0.28073 0.28396 0.29531 0.29598 0.29629 0.29862 0.30168 0.30543 0.31460 0.33529 0.33860 0.33894 0.33956 0.33967 0.34007 0.34022 0.34042 0.34052 0.34062 0.34100 0.34125 0.34138 0.34147 0.34158 0.34176 0.34199 0.34215 0.34306 0.34363 0.34382 0.34470 0.34501 0.34567 0.34617 0.35242 0.38318 0.41617 0.45325 0.47385 0.85797 RFO step: Lambda=-1.19141850D-07. 1 2 0.00091184 0.00000068 0.00000051 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 3.67319 3.59151 2.40817 2.79583 2.59949 1.94133 2.92806 2.93855 2.09016 2.92868 2.09176 2.09400 2.92244 2.09624 2.08883 2.92536 2.09148 2.09900 2.92702 2.09758 2.09179 2.09737 2.09228 2.94877 2.92601 2.95500 2.91173 2.08900 2.09142 2.92027 2.09043 2.09258 2.08883 2.08862 2.08857 2.08704 2.08849 2.08572 2.90243 2.08306 2.08621 2.08766 2.08777 2.08984 1.76901 2.14210 2.10195 2.03762 1.91680 1.95034 1.85138 1.93238 1.92248 1.88860 1.96437 1.91587 1.88116 1.93370 1.89666 1.86872 1.96030 1.88383 1.89999 1.90782 1.94140 1.86731 1.94118 1.91210 1.92616 1.92531 1.90656 1.85047 1.94388 1.90993 1.91798 1.90557 1.92475 1.85973 1.94104 1.90248 1.92395 1.90393 1.92612 1.86447 1.93062 1.93257 1.80401 1.91440 1.89838 1.98139 2.13943 2.11417 2.02713 2.01313 1.86703 1.89648 1.93018 1.91687 1.83071 1.98999 1.88980 1.89368 1.91478 1.90921 1.86196 1.94207 1.92053 1.95338 1.88964 1.88182 1.87384 1.94771 1.91735 1.94766 1.88060 1.87723 1.89097 1.90876 1.88509 1.87702 1.94249 1.94387 1.90454 1.94202 1.94482 1.91941 1.88611 1.88719 1.88226 1.11085 -1.01525 3.14025 -2.86235 1.30431 -0.74904 -2.63614 1.49550 -0.55900 0.56650 -1.58505 2.64364 -0.03182 3.03520 3.05084 -0.16533 -1.23078 0.93165 2.96123 0.93128 3.09371 -1.15989 3.01949 -1.10126 0.92832 1.21110 -2.96776 -0.94679 -0.93160 1.17273 -3.08949 -3.04005 -0.93572 1.08525 -0.95513 -3.08819 1.16383 -3.10765 1.04247 -0.98869 1.12704 -1.00602 -3.03719 0.95718 -1.15138 3.09541 -1.13324 3.04138 1.00499 3.09177 0.98321 -1.05319 0.96179 -1.13802 3.10397 3.08718 0.98737 -1.05383 -1.16858 3.01480 0.97360 -0.96588 1.13306 -3.10681 1.14524 -3.03901 -0.99570 -3.10021 -1.00126 1.04204 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-0.00004 -0.00014 -0.00011 -0.00009 -0.00019 -0.00015 0.00004 0.00016 0.00006 0.00011 0.00023 0.00014 0.00020 0.00032 0.00022 -0.00007 0.00002 0.00008 -0.00003 0.00006 0.00012 0.00002 0.00011 0.00017 -0.00012 -0.00008 -0.00003 -0.00027 -0.00023 -0.00018 -0.00019 -0.00015 -0.00010 0.00007 0.00008 0.00012 -0.00001 0.00000 0.00004 -0.00001 0.00000 0.00004 0.00004 0.00000 0.00002 0.00007 0.00003 0.00005 0.00003 -0.00001 0.00001 0.00141 0.00123 0.00135 0.00118 0.00144 0.00126 -0.00050 -0.00048 -0.00051 -0.00059 -0.00057 -0.00060 -0.00054 -0.00053 -0.00055 -0.00066 -0.00068 -0.00078 -0.00058 -0.00060 -0.00069 -0.00056 -0.00059 -0.00068 -0.00057 -0.00065 -0.00066 -0.00054 -0.00062 -0.00063 -0.00058 -0.00067 -0.00068 0.00017 0.00018 0.00018 0.00030 0.00030 0.00031 0.00021 0.00022 0.00022 -0.00034 -0.00035 -0.00034 -0.00036 -0.00036 -0.00036 -0.00036 -0.00037 -0.00036 3.67340 3.59152 2.40809 2.79588 2.59951 1.94136 2.92802 2.93858 2.09020 2.92870 2.09180 2.09402 2.92251 2.09629 2.08886 2.92539 2.09155 2.09904 2.92712 2.09765 2.09182 2.09743 2.09230 2.94866 2.92594 2.95494 2.91174 2.08909 2.09151 2.92033 2.09039 2.09269 2.08884 2.08874 2.08859 2.08709 2.08855 2.08573 2.90247 2.08308 2.08624 2.08768 2.08783 2.08993 1.76891 2.14205 2.10199 2.03755 1.91673 1.95033 1.85152 1.93240 1.92240 1.88859 1.96437 1.91590 1.88122 1.93360 1.89669 1.86871 1.96035 1.88391 1.89990 1.90785 1.94140 1.86724 1.94119 1.91207 1.92614 1.92524 1.90669 1.85044 1.94388 1.90999 1.91795 1.90551 1.92485 1.85968 1.94101 1.90245 1.92396 1.90396 1.92617 1.86445 1.93075 1.93246 1.80398 1.91441 1.89827 1.98151 2.13949 2.11417 2.02708 2.01320 1.86704 1.89648 1.93012 1.91682 1.83073 1.99003 1.88991 1.89370 1.91471 1.90908 1.86197 1.94213 1.92052 1.95340 1.88955 1.88185 1.87383 1.94780 1.91725 1.94767 1.88060 1.87719 1.89101 1.90877 1.88510 1.87704 1.94242 1.94383 1.90460 1.94206 1.94484 1.91946 1.88607 1.88715 1.88221 1.10948 -1.01665 3.13880 -2.86290 1.30383 -0.74960 -2.63748 1.49418 -0.56039 0.56663 -1.58490 2.64371 -0.03150 3.03569 3.04974 -0.16625 -1.23079 0.93154 2.96116 0.93124 3.09356 -1.16000 3.01941 -1.10145 0.92817 1.21114 -2.96760 -0.94673 -0.93149 1.17296 -3.08935 -3.03985 -0.93540 1.08547 -0.95521 -3.08817 1.16391 -3.10769 1.04254 -0.98857 1.12705 -1.00591 -3.03702 0.95706 -1.15146 3.09538 -1.13351 3.04115 1.00481 3.09158 0.98306 -1.05328 0.96186 -1.13794 3.10409 3.08717 0.98738 -1.05378 -1.16859 3.01481 0.97365 -0.96584 1.13307 -3.10679 1.14531 -3.03898 -0.99565 -3.10018 -1.00128 1.04205 -2.62019 0.59464 -0.48349 2.73135 1.69308 -1.37527 -1.08838 3.03995 1.07209 3.05911 0.90426 -1.06360 0.93157 -1.22329 3.09204 3.12519 0.98867 -1.02593 -1.10579 3.04088 1.02627 1.03070 -1.10581 -3.12042 0.97614 3.07053 -1.13072 3.09732 -1.09148 0.99046 -1.17359 0.92079 3.00273 -1.12127 3.07724 0.97960 1.00159 -1.08308 3.10247 3.03833 0.95365 -1.14399 1.08269 -1.02362 -3.10986 -3.11912 1.05775 -1.02849 -0.98957 -3.09588 1.10106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000016 0.005128 0.000912 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.885086e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 16 11 4 11 29 5 6 18 7 19 20 8 21 22 9 23 24 9 25 26 27 28 11 12 13 14 30 31 15 32 33 34 35 36 37 38 39 17 40 41 42 43 44 1.9438 1.9005 1.2744 1.4795 1.3756 1.0273 1.5495 1.555 1.1061 1.5498 1.1069 1.1081 1.5465 1.1093 1.1054 1.548 1.1068 1.1107 1.5489 1.11 1.1069 1.1099 1.1072 1.5604 1.5484 1.5637 1.5408 1.1054 1.1067 1.5453 1.1062 1.1073 1.1054 1.1053 1.1052 1.1044 1.1052 1.1037 1.5359 1.1023 1.104 1.1047 1.1048 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 10 4 4 11 3 3 3 5 5 6 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 1 1 1 11 11 12 2 2 3 10 10 10 14 14 30 10 10 10 15 15 32 12 12 12 34 34 35 13 13 13 37 37 38 1 1 1 17 17 40 16 16 16 42 42 43 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 11 29 29 5 6 18 6 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 11 12 13 12 13 13 3 10 10 14 30 31 30 31 31 15 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 17 40 41 40 41 41 42 43 44 43 44 44 101.3571 122.7336 120.4326 116.7471 109.8248 111.7461 106.0764 110.717 110.15 108.2086 112.5502 109.7715 107.7826 110.7927 108.6709 107.0696 112.3169 107.9357 108.8611 109.3103 111.2341 106.9892 111.2212 109.5551 110.3606 110.3119 109.238 106.0241 111.3763 109.431 109.8924 109.1813 110.2802 106.5547 111.2132 109.0039 110.2345 109.0874 110.3586 106.8263 110.6164 110.7281 103.3621 109.6869 108.7691 113.5252 122.5801 121.1329 116.1462 115.3436 106.9729 108.66 110.591 109.8286 104.8922 114.0178 108.2775 108.4999 109.709 109.3896 106.6822 111.2724 110.0384 111.9203 108.2685 107.8205 107.3631 111.5957 109.8563 111.5927 107.7505 107.5575 108.3445 109.364 108.0074 107.5451 111.2965 111.3753 109.1222 111.2694 111.4297 109.974 108.0659 108.128 107.8453 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 16 16 16 10 10 10 11 11 11 29 29 29 4 4 29 29 3 3 3 6 6 6 18 18 18 3 3 3 5 5 5 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 1 1 12 12 13 13 1 1 1 11 11 11 13 13 13 1 1 1 11 11 11 12 12 12 10 10 10 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 1 1 1 40 40 40 41 41 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 10 10 10 16 16 16 4 4 4 4 4 4 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 11 12 13 17 40 41 5 6 18 5 6 18 2 10 2 10 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 2 3 2 3 2 3 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 42 43 44 42 43 44 42 43 63.6471 -58.1698 179.9232 -164.0006 74.7313 -42.9166 -151.0397 85.6858 -32.0285 32.458 -90.8165 151.4692 -1.8229 173.9041 174.8001 -9.4729 -70.5185 53.3796 169.6662 53.3584 177.2564 -66.457 173.0043 -63.0977 53.1889 69.3908 -170.04 -54.2472 -53.3767 67.1925 -177.0147 -174.1818 -53.6126 62.1802 -54.7251 -176.9403 66.6824 -178.0554 59.7294 -56.6479 64.5745 -57.6407 -174.0181 54.8424 -65.9694 177.3539 -64.9299 174.2583 57.5816 177.1454 56.3336 -60.3431 55.1063 -65.2036 177.8443 176.8822 56.5723 -60.3798 -66.9547 172.7354 55.7834 -55.3407 64.9197 -178.0073 65.6173 -174.1222 -57.0493 -177.6287 -57.3683 59.7047 -150.2067 33.9996 -27.7794 156.427 96.9241 -78.8696 -62.3311 174.2039 61.4555 175.3079 51.843 -60.9054 53.406 -70.059 177.1926 179.098 56.6861 -58.737 -63.3241 174.264 58.8409 59.087 -63.3249 -178.748 55.9613 175.9657 -64.7475 177.4944 -62.5012 56.7855 -67.2084 52.796 172.0827 -64.254 176.3025 56.1166 57.3699 -62.0736 177.7405 174.0713 54.6277 -65.5582 62.0534 -58.6289 -178.1624 -178.692 60.6257 -58.9078 -56.6773 -177.3596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.22089999999992 AuxInfo=1/0/N:14,15,17,12,13,16,9,7,8,5,6,4,11,10,3,2,1/E:(1,2)(4,5)(8,9)(10,11)/CRV:13.3,16.1/rA:44SO1NCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1;s2s3s10;s10;s10;s12;s13;s1;s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.728768 0.000000 3.113353 2.304901 0.000000 4.435051 2.837662 1.446124 0.000000 5.370512 4.218210 2.456264 1.532424 0.000000 4.724491 3.462473 2.455983 1.532272 2.529586 0.000000 5.378210 5.221136 3.094424 2.545224 1.528798 2.953969 0.000000 4.734417 4.633049 3.094189 2.545062 2.953825 1.528780 2.525438 0.000000 5.633430 5.580499 3.680764 2.968774 2.527093 2.527238 1.525598 1.525674 0.000000 1.850034 2.450033 2.458709 3.834192 4.840119 4.587827 5.341481 5.114399 5.911138 0.000000 2.765872 1.231191 1.389594 2.482515 3.710374 3.284790 4.482476 4.137692 4.972554 1.546864 0.000000 2.770635 2.809173 3.805303 5.034338 6.182997 5.683325 6.820931 6.372286 7.315248 1.553193 2.552829 0.000000 2.770471 3.516738 2.990579 4.343380 4.921735 5.420102 5.382181 5.840710 6.289185 1.553173 2.553662 2.527827 0.000000 3.204954 4.333820 5.060577 6.393541 7.437778 7.021776 7.913864 7.524937 8.434582 2.610276 3.952210 1.527516 3.081141 0.000000 4.205026 3.694307 3.602854 4.679568 5.134281 5.983644 5.912197 6.661989 6.989889 2.610487 3.094968 3.112080 1.527542 3.764403 0.000000 1.802629 3.513630 3.643660 4.638171 5.894108 4.458285 6.025204 4.632880 5.898645 2.741553 3.057739 3.070307 4.154201 3.728087 5.351702 0.000000 2.733419 4.938864 4.799489 5.652803 6.805838 5.159568 6.654671 4.961759 6.256765 4.147294 4.470619 4.480879 5.425553 4.849612 6.739845 1.516824 0.000000 5.023340 2.488916 2.059772 1.097103 2.140837 2.142879 3.466864 3.468062 3.915762 4.077179 2.582371 5.034740 4.604230 6.491051 4.630563 5.082354 6.232725 0.000000 5.498668 4.350852 2.652666 2.171834 1.096721 3.480840 2.156438 3.942767 3.469547 4.735251 3.774708 6.063508 4.494655 7.249414 4.483993 6.268469 7.303714 2.522029 0.000000 6.374029 4.797380 3.382118 2.155557 1.097556 2.826065 2.149131 3.374759 2.813138 5.782188 4.519008 7.035258 5.913695 8.361309 5.976536 6.731246 7.617600 2.394706 1.762297 0.000000 5.806997 4.107593 3.381437 2.154345 2.823462 1.097612 3.372115 2.148117 2.810782 5.560320 4.155746 6.574446 6.358502 7.971844 6.761803 5.437886 6.096528 2.396219 3.828127 2.678146 0.000000 4.378227 3.011065 2.658917 2.175787 3.483489 1.096500 3.944887 2.155761 3.469312 4.292817 3.035564 5.169526 5.391761 6.510243 6.024698 3.739019 4.447222 2.528475 4.318069 3.831372 1.760525 0.000000 6.344593 6.187967 4.079804 3.483556 2.156589 3.936132 1.096051 3.467755 2.154491 6.273419 5.459252 7.767460 6.127352 8.823196 6.539081 7.092438 7.693883 4.273301 2.495075 2.435818 4.171199 4.973146 0.000000 4.645943 5.151891 2.863322 2.861318 2.165507 3.392782 1.096223 2.830527 2.156229 4.772869 4.209435 6.309692 4.690244 7.253464 5.399853 5.542862 6.149680 3.862992 2.458687 3.057871 4.069607 4.208096 1.757524 0.000000 3.820011 4.504090 2.854184 2.853573 3.386114 2.161191 2.826149 1.096836 2.156277 4.491818 3.805714 5.780216 5.235258 6.790749 6.254316 3.853805 4.101015 3.856874 4.197246 4.066567 3.054809 2.456833 3.823764 2.691473 0.000000 5.400886 5.334082 4.078872 3.484440 3.937698 2.158056 3.468708 1.095892 2.155952 5.941608 4.974903 7.089417 6.801059 8.222911 7.664608 5.008499 5.077309 4.276588 4.972854 4.176971 2.438934 2.491959 4.287368 3.826656 1.759833 0.000000 6.606668 6.086167 4.398907 3.384668 2.820765 2.820881 2.154361 2.154347 1.097029 6.748427 5.651950 8.096445 7.149998 9.302301 7.708937 6.731287 7.099778 4.129486 3.815138 2.663619 2.660945 3.813209 2.444291 3.056359 3.057024 2.447504 0.000000 5.921798 6.443074 4.444862 3.958161 3.471882 3.471995 2.157235 2.157313 1.095676 6.472946 5.726291 7.912696 6.795792 8.905092 7.633142 6.266874 6.406665 4.957732 4.291195 3.809671 3.807558 4.290899 2.501043 2.447873 2.450710 2.501213 1.761523 0.000000 2.782157 3.192200 1.015132 2.127928 2.646870 2.971560 2.807657 3.115159 3.502964 2.558229 2.079866 4.077708 2.800227 5.107866 3.687233 3.710382 4.701618 2.950077 2.757597 3.707533 3.958810 3.279791 3.753014 2.240756 2.630592 4.143049 4.392798 4.063827 0.000000 3.748167 2.767052 4.091847 5.185348 6.284498 6.007967 7.124521 6.882263 7.742243 2.173211 2.794702 1.098107 2.747086 2.131511 2.740371 4.046494 5.502823 4.974657 6.046796 7.053418 6.794137 5.553436 8.016473 6.703633 6.420089 7.647461 8.441066 8.436801 4.506905 0.000000 3.055461 2.667466 4.068007 5.135402 6.454879 5.529328 7.114085 6.287831 7.404614 2.209285 2.752602 1.094929 3.497585 2.152699 4.074294 2.674008 4.050633 5.078776 6.497684 7.227825 6.364285 4.833327 8.124582 6.702172 5.746663 6.869396 8.127015 8.027801 4.478297 1.711724 0.000000 2.944799 4.446053 3.983699 5.376257 5.913520 6.370022 6.221319 6.656105 7.105863 2.201631 3.513485 2.782768 1.096413 2.743531 2.142887 4.472114 5.604151 5.686708 5.471178 6.935195 7.350944 6.292011 6.928976 5.416077 5.934918 7.581521 8.028144 7.499150 3.653543 3.115009 3.822018 0.000000 2.917273 3.927438 2.692407 3.973356 4.270665 5.085016 4.535496 5.308238 5.544355 2.181351 2.803698 3.484278 1.098539 4.062872 2.118208 4.452976 5.583724 4.428191 3.812683 5.315017 6.026164 5.253984 5.203480 3.759064 4.709218 6.321771 6.436917 5.977891 2.203982 3.768188 4.349892 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1S|2S|44 H 1S|2S 0.74102 1.22739 0.97731 1.00832 1.06032 0.89773 1.81210 1.78936 1.79575 0.20908 0.21252 0.21170 0.87154 0.58203 0.66220 0.93659 0.29084 0.50600 1.13243 0.85923 0.96883 0.84602 1.31406 1.03263 1.06265 0.43016 0.37671 0.19987 1.15912 0.83109 0.82061 0.72352 0.96366 1.17352 0.99022 0.09105 0.48124 0.13195 1.17428 0.81414 0.73011 0.57197 0.80434 0.90839 0.91062 -0.00131 0.04771 0.09115 1.17424 0.81419 0.72249 0.63414 0.90271 0.89769 0.88326 0.15046 0.16230 0.11234 1.17425 0.81417 0.72495 0.61857 0.91842 0.87264 0.88961 0.18955 0.08601 0.13765 1.17425 0.81425 0.72399 0.60432 0.90820 0.88395 0.88824 0.19866 0.08850 0.14054 1.17424 0.81425 0.72308 0.61146 0.89753 0.89889 0.88525 0.15379 0.15146 0.11388 1.17425 0.81426 0.72458 0.60251 0.89308 0.87513 0.91159 0.15258 0.07740 0.15993 1.17442 0.81381 0.70115 0.77201 0.88192 0.82464 0.85639 0.16932 0.03879 0.05061 1.17450 0.81394 0.78357 0.24643 0.88482 0.73924 0.87516 0.07133 0.17112 0.01527 1.17425 0.81417 0.72093 0.61728 0.83784 0.94001 0.89501 0.04424 0.22320 0.13286 1.17427 0.81414 0.72226 0.62651 0.93567 0.84610 0.88555 0.18769 0.03018 0.17049 1.17420 0.81431 0.72339 0.68396 0.88279 0.93107 0.91244 0.16122 0.24632 0.18951 1.17420 0.81433 0.72428 0.68847 0.93386 0.87347 0.92085 0.24015 0.14469 0.19568 1.17420 0.81422 0.71792 0.75161 0.96414 0.86241 0.87471 0.26997 0.06072 0.13259 1.17419 0.81434 0.72268 0.67921 0.93407 0.86849 0.92563 0.21815 0.12076 0.21753 0.51850 0.22388 0.51778 0.26487 0.51703 0.27924 0.51808 0.28189 0.51809 0.25387 0.51938 0.26747 0.52147 0.28659 0.51834 0.27004 0.51975 0.27298 0.51876 0.28169 0.52016 0.27392 0.49616 0.20034 0.51631 0.24714 0.51828 0.24183 0.51670 0.24848 0.51893 0.28061 0.51317 0.25140 0.51470 0.26797 0.51789 0.26185 0.51605 0.25630 0.51460 0.26845 0.51483 0.24528 0.51750 0.21858 0.51614 0.20722 0.51337 0.26276 0.51298 0.26010 0.51346 0.26354 -1.4305 0.0715 -1.6978 2.2212 -107.2714 -108.7913 -122.4437 0.8860 -0.2804 5.2534 5.5641 4.0442 -9.6083 0.8860 -0.2804 5.2534 -51.7491 -20.9820 19.6428 -6.8228 -16.6534 22.0330 -25.2762 -10.9123 12.9506 7.7107 -4351.6270 -1907.3884 -786.3322 -23.5381 50.0707 -12.9494 31.0480 26.6237 32.6974 -1034.9232 -854.5682 -440.9117 14.8875 9.8331 -12.4744 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.22089999999992 AuxInfo=1/0/N:14,15,17,12,13,16,9,7,8,5,6,4,11,10,3,2,1/E:(1,2)(4,5)(8,9)(10,11)/CRV:13.3,16.1/rA:44SO1NCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1;s2s3s10;s10;s10;s12;s13;s1;s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.046674 0.000000 3.039406 2.324675 0.000000 4.466057 2.867135 1.479491 0.000000 5.128175 4.283869 2.478840 1.549460 0.000000 5.043076 3.462111 2.512310 1.555014 2.554130 0.000000 5.050626 5.257974 3.107409 2.577688 1.549792 2.989358 0.000000 4.959895 4.607372 3.128805 2.576051 2.985219 1.546487 2.555537 0.000000 5.585828 5.600572 3.718582 3.009741 2.556382 2.556745 1.548035 1.548915 0.000000 1.943766 2.472876 2.493780 3.895622 4.881744 4.706292 5.383422 5.219679 6.003063 0.000000 2.889483 1.274351 1.375592 2.506416 3.737802 3.318215 4.481779 4.132665 4.983854 1.560421 0.000000 2.882042 2.830879 3.765194 5.027550 6.219012 5.577547 6.756535 6.165796 7.180282 1.548380 2.541708 0.000000 2.761944 3.344090 3.184097 4.481653 5.129577 5.642454 5.756941 6.213766 6.704449 1.563720 2.539752 2.602995 0.000000 3.358441 4.336440 5.067369 6.426949 7.490040 7.029661 7.915685 7.476512 8.419596 2.610375 3.955805 1.540823 3.104037 0.000000 4.229285 3.354385 3.930135 4.932713 5.645324 6.172798 6.592075 7.044431 7.562117 2.607762 3.092672 3.138353 1.545343 3.665068 0.000000 1.900547 4.242172 3.537487 4.684118 5.598483 4.650368 5.357613 4.352770 5.350081 2.974098 3.378074 3.307131 4.316893 3.984315 5.576367 0.000000 2.811903 5.590633 4.447672 5.409524 6.040317 5.189732 5.398090 4.422507 5.208668 4.340357 4.656025 4.814183 5.511033 5.328189 6.886933 1.535899 0.000000 5.082114 2.519376 2.078121 1.106066 2.192019 2.171713 3.528712 3.511561 3.983793 4.094954 2.604270 5.075171 4.543955 6.518636 4.636683 5.379077 6.287454 0.000000 5.103079 4.434423 2.678874 2.187790 1.106913 3.513939 2.201150 3.993776 3.521869 4.758548 3.811211 6.183228 4.663667 7.341545 5.095808 5.931987 6.457702 2.548936 0.000000 6.201753 4.875404 3.413265 2.162740 1.108097 2.818953 2.174688 3.382105 2.821214 5.834976 4.562901 7.095785 6.072122 8.429531 6.409448 6.558484 6.982351 2.454890 1.781352 0.000000 6.131296 4.142483 3.440348 2.170478 2.829341 1.109285 3.398250 2.180987 2.834888 5.683076 4.213076 6.519098 6.523938 8.007059 6.890278 5.744987 6.240666 2.435103 3.833582 2.641481 0.000000 4.940429 2.949558 2.712350 2.179727 3.503746 1.105360 3.991959 2.202653 3.523850 4.427641 3.058095 5.015684 5.562471 6.502376 6.028767 4.304901 5.035225 2.504132 4.341415 3.818528 1.780134 0.000000 5.897700 6.244914 4.093533 3.526824 2.185183 3.989262 1.106766 3.516944 2.193361 6.297414 5.464285 7.728682 6.488100 8.827894 7.291614 6.335114 6.257002 4.353723 2.534029 2.488631 4.217140 5.035793 0.000000 4.165594 5.160593 2.854164 2.890617 2.198513 3.424865 1.110741 2.849961 2.182490 4.787763 4.175901 6.199931 5.145486 7.221417 6.180626 4.622778 4.593561 3.910146 2.528929 3.099922 4.099365 4.251641 1.771262 0.000000 4.034420 4.436054 2.854504 2.867039 3.401515 2.183078 2.837607 1.109994 2.181971 4.572615 3.754878 5.495584 5.656614 6.694200 6.663259 3.322198 3.318784 3.872397 4.234767 4.069018 3.095563 2.515113 3.849503 2.682187 0.000000 5.759515 5.300170 4.122589 3.530233 3.989706 2.186741 3.516918 1.106927 2.193850 6.056514 4.974237 6.833271 7.170725 8.146031 7.982629 4.839136 4.764893 4.337520 5.040507 4.207210 2.500978 2.546009 4.360630 3.855799 1.776950 0.000000 6.602806 6.108713 4.433398 3.408339 2.831911 2.832269 2.178807 2.180665 1.109880 6.837138 5.668691 7.985483 7.497432 9.297993 8.205889 6.346536 6.256571 4.187003 3.842118 2.644224 2.658849 3.847510 2.497854 3.092239 3.093463 2.504625 0.000000 5.860289 6.472274 4.502641 4.019170 3.517914 3.518264 2.192683 2.195046 1.107185 6.591085 5.750099 7.758075 7.316006 8.893327 8.316587 5.521146 5.064539 5.040498 4.367150 3.830905 3.843858 4.370462 2.539813 2.495945 2.505438 2.537764 1.780202 0.000000 2.463976 3.213738 1.027309 2.187233 2.666038 3.089148 2.828583 3.225936 3.587308 2.578200 2.054169 3.996088 3.150839 5.091705 4.218135 3.202574 3.886654 2.981042 2.759825 3.738920 4.065130 3.413612 3.752235 2.232201 2.719656 4.262697 4.470769 4.172985 0.000000 3.846571 2.476150 4.026291 5.095443 6.364998 5.693085 7.126081 6.527401 7.565037 2.149146 2.664857 1.105449 2.892363 2.189574 2.853135 4.248460 5.778487 4.902202 6.301833 7.130123 6.512650 5.071724 8.095316 6.708361 6.013372 7.183418 8.260168 8.260542 4.484282 0.000000 3.048454 2.947974 3.895300 5.052305 6.353922 5.287243 6.773529 5.779203 6.957465 2.172304 2.766911 1.106732 3.541492 2.180797 4.154685 2.784096 4.297468 5.189047 6.506263 7.197062 6.240267 4.585575 7.809903 6.252077 5.077937 6.299028 7.759478 7.484343 4.152962 1.753774 0.000000 2.840192 4.313311 4.119241 5.487271 6.064755 6.587230 6.529428 7.013090 7.484393 2.180347 3.492229 2.859053 1.106207 2.776073 2.182841 4.524702 5.631286 5.625665 5.570110 7.051696 7.519381 6.483593 7.215417 5.790924 6.339458 7.950386 8.347804 7.987684 3.904302 3.327958 3.833634 0.000000 2.864929 3.715640 2.881787 4.080711 4.419105 5.378675 4.984180 5.847826 6.097977 2.184101 2.742754 3.537788 1.107344 4.115791 2.179567 4.540682 5.525370 4.260050 3.825924 5.387802 6.224295 5.517613 5.602855 4.361724 5.352794 6.880860 6.880493 6.688422 2.661960 3.864376 4.342609 1.775720 0.000000 2.897715 4.937274 5.220529 6.652101 7.602549 7.202954 7.815807 7.422992 8.301290 2.861753 4.318095 2.198132 3.390884 1.105361 4.308151 3.541978 4.688541 6.916456 7.473701 8.608784 8.245055 6.749132 8.696019 7.009143 6.529925 8.083255 9.257321 8.646045 5.036064 3.113441 2.585300 2.868412 4.233656 0.000000 4.302916 4.885202 5.917504 7.205881 8.374868 7.671974 8.824793 8.155612 9.215535 3.550146 4.723765 2.182379 4.139615 1.105251 4.487768 4.579003 5.910146 7.237220 8.290269 9.272572 8.618278 7.020056 9.777369 8.167768 7.383978 8.727503 10.069242 9.691416 6.025660 2.546584 2.474179 3.841028 5.180935 1.791463 0.000000 3.851545 4.694060 5.409893 6.763985 7.714832 7.566210 8.238593 8.094700 8.914215 2.937652 4.318757 2.206160 2.843468 1.105226 3.153732 4.846804 6.155076 6.767241 7.411151 8.647145 8.507655 7.126771 9.077924 7.544723 7.361173 8.852491 9.772235 9.429689 5.426401 2.538829 3.110190 2.320966 3.888617 1.786366 1.781064 0.000000 4.628645 3.602428 4.647759 5.679736 6.560910 6.771982 7.500560 7.680979 8.355010 2.918843 3.570666 2.865262 2.205477 3.164624 1.104413 5.800619 7.206742 5.332419 6.100597 7.308578 7.500659 6.461896 8.264695 7.073749 7.253113 8.544538 9.009931 9.104106 4.988906 2.377473 3.910222 2.528014 3.107925 4.004083 3.793358 2.559997 0.000000 4.939848 4.363327 4.685937 5.607247 6.082671 6.966463 7.036798 7.809189 8.157805 3.552905 4.052211 4.160651 2.183966 4.461797 1.105179 6.465364 7.687086 5.296191 5.362237 6.812104 7.633657 6.937465 7.604342 6.623012 7.457151 8.799137 8.776767 8.898188 4.869897 3.912963 5.208215 2.532300 2.480135 5.022227 5.292504 3.755661 1.784765 0.000000 4.610480 2.723454 3.528728 4.264675 5.043646 5.515519 6.174110 6.560540 7.089699 2.855973 2.740690 3.458085 2.204912 4.338485 1.103718 5.746478 7.069726 3.781547 4.553467 5.681974 6.114254 5.386159 6.889552 5.940063 6.338338 7.477654 7.617976 7.944390 4.048263 2.977216 4.313113 3.110827 2.575968 5.036712 5.086654 4.012615 1.781391 1.790930 0.000000 2.474361 4.553181 4.349482 5.525978 6.564826 5.459263 6.426056 5.286912 6.387731 3.250276 3.879443 3.057954 4.625322 3.484040 5.780447 1.102310 2.191775 6.092977 6.867910 7.505024 6.527524 4.940247 7.418453 5.708629 4.297791 5.673890 7.351434 6.571741 4.137554 4.026138 2.365852 4.692484 5.073262 3.018286 3.864000 4.478201 5.797130 6.710649 6.037344 0.000000 2.468976 3.520628 2.941844 3.888807 4.968645 3.675847 4.870331 3.536367 4.720939 2.940350 2.820872 3.318802 4.403280 4.359197 5.482468 1.103973 2.194024 4.547259 5.436855 5.836677 4.748026 3.231596 5.924153 4.330729 2.623988 3.989911 5.627112 5.041754 2.874556 4.048847 2.687125 4.857899 4.598852 4.176034 4.911751 5.212230 5.741006 6.438743 5.439863 1.797535 0.000000 3.022113 5.668805 4.125770 4.925377 5.323846 4.720845 4.490755 3.753709 4.301915 4.564454 4.657571 5.335518 5.602202 5.990838 6.991277 2.193275 1.104740 5.909710 5.777443 6.246347 5.730065 4.795708 5.280128 3.679659 2.674478 4.173704 5.375618 4.062814 3.452259 6.238480 4.928310 5.829247 5.402258 5.403818 6.687219 6.717486 7.466235 7.724319 7.090480 3.112929 2.534737 0.000000 2.992683 6.357591 5.203774 6.283478 6.812545 6.208810 6.115392 5.431981 6.069712 4.750988 5.352351 5.172824 5.747377 5.380176 7.201494 2.195337 1.104802 7.154345 7.108530 7.806231 7.272158 6.085856 6.882454 5.197405 4.325201 5.811956 7.148725 5.838944 4.528826 6.221297 4.768373 5.657629 5.773019 4.557526 5.962436 6.150045 7.489749 7.920793 7.536452 2.559573 3.116305 1.788303 0.000000 3.806794 6.075723 5.136753 5.934773 6.651928 5.434196 5.981325 4.585977 5.515814 5.133084 5.303327 5.406213 6.429498 5.956875 7.728862 2.177709 1.105895 6.795632 7.199826 7.503781 6.416051 5.169279 6.860597 5.304630 3.556711 4.669652 6.487244 5.306557 4.710767 6.313103 4.699988 6.589250 6.507083 5.363374 6.383700 6.880654 7.977295 8.592779 7.843490 2.527304 2.556275 1.789891 1.786735 0.000000 0.5735282 0.2858018 0.2327604 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= 228 228 228 228 228 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 62565 LenC2= 11867 LenP2D= 37284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.95D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 228 228 228 228 228 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1076.22241404810 -1076.25481801756 -0.032403969463 -1076.57938515833 -0.324567140766 -1075.19850387436 1.380881283971 -1076.56209009849 -1.363586224130 -1076.72950143150 -0.167411333013 -1076.73134281282 -0.001841381320 -1076.73189026650 -0.000547453680 -1076.73190858703 -0.000018320531 -1076.73191039482 -0.000001807789 -1076.73196880368 -0.000058408858 -1076.73196942021 -0.000000616536 -1076.73196904129 0.000000378928 -1076.73196953613 -0.000000494845 -1076.73196954314 -0.000000007009 -1076.73196954333 -0.000000000191 -1076.73196954338 -0.000000000048 -1076.73196954340 -0.000000000018 -1076.73196954 18 1.073060174490e+03 -5.534287022609e+03 1.879481492668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 402653184 MDV= 37200385 LenX= 37200385 LenY= 37146120 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.62792723e-01 2.81412614e-02 -6.67959993e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003546771 -0.001337885 -0.034679108 0.004273991 -0.003048732 0.051096408 0.015075029 -0.003711901 0.000926172 -0.007646267 -0.005035431 0.010645075 -0.001077566 -0.002262570 -0.002908466 -0.004171578 0.006329933 0.002957049 -0.003929880 -0.002328074 -0.001606741 -0.000478294 0.003091544 0.000478924 -0.002343373 0.002945203 -0.003483419 0.021259537 -0.020095644 0.010263950 -0.009124311 0.000845331 -0.050912510 0.000408877 -0.006274107 0.006268203 -0.009522361 0.000601620 -0.008043056 0.003712838 0.001554485 0.002539858 0.001950112 -0.000693764 0.003081214 -0.001091085 0.025377802 0.016619147 -0.003617994 0.007701551 -0.004384183 0.004364764 -0.001841608 0.005130827 0.003944124 -0.006257880 0.000457517 -0.004385036 -0.000910840 0.005074268 -0.005243988 -0.001925061 0.005474962 0.005664415 0.000088759 0.004432642 -0.003617782 -0.004453517 -0.004703121 0.005993077 0.001463341 -0.006996046 0.006374578 0.002375811 -0.004931971 -0.001840867 0.006865936 0.001839404 -0.006521477 -0.001455191 0.004567599 -0.003611861 0.003776743 -0.005852113 0.002003991 0.002558373 -0.005355866 -0.003544405 -0.006239570 0.002527431 -0.004605944 0.005134835 0.002517860 0.005379906 0.005528388 -0.001987799 -0.006056026 0.003034364 -0.004536451 -0.002180171 0.005165185 -0.005766416 0.005413869 -0.000362766 0.004565815 0.001092283 -0.004526588 -0.006354692 0.005403625 -0.001428899 0.004935359 -0.000319889 -0.004535147 -0.004711703 -0.004584906 -0.001345444 0.005618217 0.005637063 -0.006157367 0.004241983 -0.003870588 -0.005513376 0.004876104 -0.004985641 0.001514486 -0.004387399 0.004036211 0.001624966 -0.004667563 -0.000070228 0.004162707 0.005132636 0.051096408 0.009091682 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1076.75204959776 -1076.75207161091 -0.000022013148 -1076.75207117440 0.000000436504 -1076.75207168537 -0.000000510971 -1076.75207170976 -0.000000024385 -1076.75207171229 -0.000000002527 -1076.75207171253 -0.000000000248 -1076.75207171253 0.000000000003 -1076.75207171 8 1.071962650126e+03 -5.496812731631e+03 1.861445478827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 402653184 MDV= 37200385 LenX= 37200385 LenY= 37146120 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.073096 -18.723747 -14.013094 -9.989782 -9.946123 -9.933118 -9.926521 -9.901237 -9.897841 -9.897120 -9.896737 -9.892865 -9.891682 -9.889682 -9.888665 -9.879679 -9.876755 -7.674023 -5.697126 -5.692673 -5.683462 -0.935494 -0.836930 -0.757817 -0.740939 -0.712557 -0.673120 -0.670917 -0.669740 -0.641834 -0.600999 -0.562453 -0.560186 -0.550262 -0.535191 -0.532469 -0.495150 -0.486186 -0.437662 -0.427944 -0.418861 -0.413154 -0.408805 -0.399904 -0.391838 -0.389992 -0.378252 -0.355438 -0.355401 -0.350120 -0.347367 -0.340378 -0.333973 -0.333592 -0.330674 -0.325569 -0.322392 -0.316117 -0.307211 -0.303584 -0.298585 -0.293365 -0.288565 -0.278412 -0.274863 -0.265766 -0.261978 -0.258715 -0.210951 -0.200657 -0.184112 -0.029501 0.005142 0.024190 0.053841 0.075764 0.083288 0.090019 0.097716 0.104765 0.112217 0.115302 0.120396 0.123233 0.125547 0.129463 0.139022 0.142069 0.148571 0.151469 0.158421 0.159506 0.164407 0.168183 0.168748 0.169813 0.172071 0.176623 0.182233 0.185106 0.187419 0.188992 0.191585 0.195023 0.199575 0.206971 0.211573 0.215904 0.219902 0.223861 0.227235 0.233569 0.235975 0.251799 0.260244 0.262801 0.270749 0.280998 0.285826 0.288079 0.293512 0.297602 0.306813 0.314661 0.320013 0.321341 0.331942 0.337983 0.346185 0.350604 0.355757 0.365835 0.377353 0.386386 0.396764 0.399944 0.401531 0.420284 0.425504 0.443912 0.446341 0.461540 0.468846 0.470469 0.475038 0.485907 0.496881 0.505641 0.514494 0.525283 0.541456 0.554138 0.571452 0.592224 0.604326 0.609572 0.629122 0.651635 0.675413 0.693281 0.722507 0.728479 0.774350 0.791812 0.803197 0.821220 0.853481 0.867115 0.869887 0.897140 0.904372 0.933769 0.944822 0.949915 0.966307 0.975202 0.984571 0.996451 1.023915 1.032784 1.047385 1.052179 1.062734 1.073791 1.084264 1.097311 1.109899 1.112102 1.112902 1.126940 1.131769 1.144422 1.151829 1.159831 1.166583 1.188269 1.200051 1.219855 1.224196 1.231795 1.250888 1.275923 1.308612 1.312585 1.327369 1.359333 1.405615 1.418193 1.435980 1.566658 1.784409 5.180791 5.216007 5.317736 7.496794 22.438370 22.474269 22.518698 22.583719 22.596146 22.599364 22.609793 22.633278 22.650175 22.660185 22.669861 22.672372 22.683570 22.693493 31.543903 41.599726 191.742019 121.096112 29.117324 22.044379 15.956707 15.959469 15.959702 15.958113 15.957754 15.957374 15.957607 15.958304 15.958594 15.958177 15.957508 15.957405 15.957176 15.957238 18.392903 17.453227 17.460459 17.472136 2.429645 2.055690 1.458083 1.435304 1.454621 1.414795 1.404318 1.430745 1.659955 1.691857 1.407911 1.405011 1.370950 1.556041 1.477986 1.403227 1.388302 1.145190 0.977649 1.073662 0.907137 1.202708 1.108952 1.046495 1.097424 1.081705 1.542894 1.039045 1.241842 1.364059 1.363847 1.210586 1.217391 1.405513 1.291474 1.102373 1.182845 1.260486 1.159445 1.225635 1.333801 1.387019 1.157246 1.395207 1.377971 1.365116 1.664275 1.973441 2.016411 2.170371 2.102825 1.810338 2.216174 1.212867 1.066424 1.106360 1.090991 1.072110 1.073658 1.309378 1.173091 1.170307 1.154333 1.264254 1.123177 1.152225 1.242022 1.108321 1.197425 1.156624 0.987223 1.117727 1.069938 1.096224 1.334482 1.055096 1.107735 1.332006 1.305483 1.431402 1.462285 1.180606 1.320117 1.392023 1.280277 1.189777 1.330648 1.223373 1.305340 1.169432 1.305323 1.376995 1.695080 1.433075 1.349501 1.258620 1.486309 1.426623 1.325480 1.413274 1.314697 1.513933 1.673225 1.569697 1.382883 1.585591 1.509808 1.684860 1.702400 1.889842 1.758317 2.091441 1.722448 1.745607 2.132749 2.153509 2.580585 2.077159 2.423452 2.901407 2.271871 2.195862 2.348628 2.621492 2.251046 2.322684 2.418194 2.654917 2.285324 2.258293 2.161547 2.124280 2.046570 2.073647 1.776153 2.320890 2.323306 2.510693 1.857466 2.211347 1.689729 2.368052 2.542613 2.311682 2.681304 2.774196 2.930335 2.720896 2.779438 3.082863 2.982839 2.977707 3.052493 2.969257 3.015736 3.044700 3.006358 3.026200 2.911310 3.022473 2.800580 2.748230 2.577022 2.849200 2.681567 2.699171 2.635234 2.658377 2.768613 2.685483 2.747825 2.700897 2.743457 2.748120 2.674418 2.812065 2.935722 2.658812 2.697638 2.787460 2.733562 2.890646 2.962510 2.718335 2.957233 2.864935 2.856642 2.911132 3.808278 5.229573 13.894136 13.841473 13.872126 29.746386 57.412834 57.419797 57.406698 57.408917 57.411965 57.404921 57.411491 57.380239 57.393650 57.370924 57.377645 57.379712 57.385675 57.386304 80.073196 105.841675 495.278535 1.071962650126D+03 PT5919.600S 2017-05-12T12:33:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.208192 -0.222590 -0.365992 -0.051397 -0.453822 -0.425819 -0.424898 -0.423851 -0.385303 -0.283051 0.224606 -0.399780 -0.392856 -0.719203 -0.709982 -0.622483 -0.675073 0.257618 0.217348 0.203731 0.200037 0.228043 0.213154 0.191941 0.211613 0.207269 0.199555 0.205915 0.303506 0.236558 0.239890 0.234816 0.200460 0.235426 0.217323 0.220261 0.227647 0.216950 0.239884 0.263913 0.276644 0.223880 0.226919 0.223000 0.00000 -9.93312 -9.92652 -9.90124 -9.89784 -9.89712 -9.89674 -9.89287 -9.89168 -9.88968 -9.88867 -9.87968 -9.87676 -7.67402 -5.69713 -5.69267 -5.68346 -0.93549 -0.83693 -0.75782 -0.74094 -0.71256 -0.67312 -0.67092 -0.66974 -0.64183 -0.60100 -0.56245 -0.56019 -0.55026 -0.53519 -0.53247 -0.49515 -0.48619 -0.43766 -0.42794 -0.41886 -0.41315 -0.40880 -0.39990 -0.39184 -0.38999 -0.37825 -0.35544 -0.35540 -0.35012 -0.34737 -0.34038 -0.33397 -0.33359 -0.33067 -0.32557 -0.32239 -0.31612 -0.30721 -0.30358 -0.29859 -0.29336 -0.28857 -0.27841 -0.27486 -0.26577 -0.26198 -0.25871 -0.21095 -0.20066 -0.18411 -0.02950 0.00514 0.02419 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74106 1.22732 0.97829 1.00778 1.06276 0.90490 1.81068 1.78911 1.79492 0.20962 0.21277 0.21232 0.84819 0.57498 0.64362 0.94868 0.35040 0.56930 1.13251 0.85918 0.96988 0.86622 1.31300 1.03811 1.02772 0.45433 0.37322 0.23881 1.15917 0.83105 0.82228 0.73398 0.95732 1.13106 1.02069 0.09258 0.44300 0.19306 1.17437 0.81414 0.73042 0.58967 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0.15075 1.17424 0.81437 0.72323 0.68917 0.91626 0.88062 0.91025 0.19832 0.14957 0.19954 0.51411 0.23693 0.51355 0.27190 0.51257 0.28896 0.51294 0.29219 0.51335 0.25036 0.51472 0.27744 0.51509 0.29430 0.51474 0.28520 0.51483 0.28168 0.51332 0.29370 0.51524 0.28290 0.48416 0.20640 0.50861 0.23353 0.51544 0.26386 0.51265 0.25394 0.51286 0.27270 0.50812 0.26218 0.51067 0.27425 0.51256 0.26916 0.51182 0.26441 0.51056 0.27816 0.50942 0.24052 0.51235 0.22459 0.51075 0.22470 0.50898 0.26957 0.50867 0.26165 0.50835 0.27014 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.113276 -0.272973 -0.384212 -0.039484 -0.443661 -0.424400 -0.412709 -0.401804 -0.379169 -0.228503 0.231311 -0.394534 -0.373343 -0.710194 -0.706821 -0.591459 -0.655570 0.248952 0.214554 0.198475 0.194868 0.236299 0.207830 0.190602 0.200064 0.203487 0.192975 0.201860 0.309439 0.257864 0.220705 0.233417 0.214445 0.229706 0.215073 0.218279 0.223767 0.211275 0.250056 0.263066 0.264550 0.221448 0.229677 0.221514 0.00000 -6.23485964e-01 5.61775596e-01 -6.44863104e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5847 1.4279 -1.6391 2.6901 -107.7092 -109.7401 -122.8330 1.0426 0.3025 5.6427 5.7182 3.6874 -9.4056 1.0426 0.3025 5.6427 -57.8763 3.8883 33.5887 -9.0056 -12.3814 24.7204 -26.3298 3.1790 6.2674 7.5289 -4322.3567 -1894.2897 -899.6185 204.1241 95.0719 217.9938 118.6819 72.2399 138.2601 -1035.2782 -866.7933 -467.9691 46.4560 11.1506 70.0838 0 -1076.7520717 8.934E-9 2.517E-5 4.2513642,2.7414571,-6.9928213,0.7751159,0.2249173,4.1951851 C01 [X(C14H27N1O1S1)] -0.623486 0.5617756 -0.6448631 @ 0.000020620 0.000036687 -0.000052307 0.000009378 0.000031239 -0.000071019 -0.000023941 -0.000056642 -0.000045844 0.000025544 0.000012737 0.000016757 0.000008305 0.000003463 0.000028769 -0.000014471 -0.000013224 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-0.000049537 -0.000018446 -0.000025893 0.000009740 0.000008122 -0.000004037 0.000038249 0.000029187 0.000038835 0.000007111 -0.000010659 0.000002736 0.000021458 -0.000006046 0.000030805 0.000010448 -0.000012529 -0.000033544 0.000006888 0.000003842 0.000012157 0.000013269 0.000013053 0.000005370 -0.000023647 -0.000004886 0.000016001 -0.000012626 0.000001319 -0.000014667 0.000014145 0.000016884 -0.000026710 -0.000008237 0.000038566 0.000022182 230.22089999999992 AuxInfo=1/0/N:14,15,17,12,13,16,9,7,8,5,6,4,11,10,3,2,1/E:(1,2)(4,5)(8,9)(10,11)/CRV:13.3,16.1/rA:44SO1NCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1;s2s3s10;s10;s10;s12;s13;s1;s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000048200 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H27NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.22089999999992 0 1 AuxInfo=1/0/N:14,15,17,12,13,16,9,7,8,5,6,4,11,10,3,2,1/E:(1,2)(4,5)(8,9)(10,11)/CRV:13.3,16.1/rA:44SO1NCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1;s2s3s10;s10;s10;s12;s13;s1;s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19321.inp" -scrdir="/scratch/" chk=000048200-Freq.chk nprocshared=8 mem=31GB #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 000048200 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000368 0.000088 0.092628 0.026086 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.459158e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1486.6525416452 232 528 232 71 71 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.22089999999992 AuxInfo=1/0/N:14,15,17,12,13,16,9,7,8,5,6,4,11,10,3,2,1/E:(1,2)(4,5)(8,9)(10,11)/CRV:13.3,16.1/rA:44SO1NCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1;s2s3s10;s10;s10;s12;s13;s1;s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.046674 0.000000 3.039407 2.324675 0.000000 4.466056 2.867136 1.479491 0.000000 5.128174 4.283869 2.478839 1.549460 0.000000 5.043077 3.462112 2.512310 1.555014 2.554130 0.000000 5.050626 5.257975 3.107409 2.577688 1.549792 2.989359 0.000000 4.959894 4.607372 3.128805 2.576050 2.985220 1.546487 2.555537 0.000000 5.585828 5.600572 3.718582 3.009740 2.556382 2.556745 1.548035 1.548915 0.000000 1.943767 2.472876 2.493781 3.895622 4.881743 4.706293 5.383423 5.219679 6.003063 0.000000 2.889482 1.274351 1.375592 2.506416 3.737802 3.318215 4.481780 4.132665 4.983854 1.560422 0.000000 2.882042 2.830879 3.765194 5.027550 6.219011 5.577547 6.756535 6.165795 7.180282 1.548380 2.541708 0.000000 2.761944 3.344089 3.184097 4.481653 5.129576 5.642454 5.756941 6.213766 6.704449 1.563719 2.539751 2.602995 0.000000 3.358441 4.336440 5.067369 6.426949 7.490039 7.029662 7.915685 7.476511 8.419596 2.610375 3.955805 1.540823 3.104036 0.000000 4.229285 3.354385 3.930135 4.932714 5.645324 6.172798 6.592076 7.044431 7.562117 2.607762 3.092672 3.138353 1.545343 3.665068 0.000000 1.900548 4.242173 3.537488 4.684118 5.598483 4.650368 5.357613 4.352769 5.350082 2.974099 3.378073 3.307131 4.316894 3.984315 5.576368 0.000000 2.811902 5.590632 4.447672 5.409524 6.040316 5.189732 5.398090 4.422507 5.208668 4.340357 4.656024 4.814182 5.511032 5.328188 6.886932 1.535898 0.000000 5.082114 2.519376 2.078120 1.106066 2.192019 2.171713 3.528712 3.511561 3.983793 4.094954 2.604270 5.075171 4.543955 6.518636 4.636683 5.379077 6.287453 0.000000 5.103079 4.434423 2.678874 2.187790 1.106913 3.513939 2.201150 3.993776 3.521869 4.758549 3.811211 6.183228 4.663667 7.341545 5.095809 5.931988 6.457702 2.548936 0.000000 6.201753 4.875404 3.413265 2.162740 1.108098 2.818953 2.174689 3.382105 2.821213 5.834977 4.562901 7.095785 6.072122 8.429531 6.409449 6.558485 6.982351 2.454891 1.781352 0.000000 6.131296 4.142484 3.440347 2.170479 2.829341 1.109284 3.398251 2.180987 2.834887 5.683077 4.213076 6.519098 6.523938 8.007059 6.890279 5.744987 6.240666 2.435103 3.833583 2.641481 0.000000 4.940428 2.949559 2.712349 2.179728 3.503746 1.105360 3.991959 2.202652 3.523850 4.427641 3.058095 5.015683 5.562470 6.502376 6.028767 4.304900 5.035224 2.504132 4.341415 3.818528 1.780135 0.000000 5.897700 6.244914 4.093533 3.526823 2.185183 3.989262 1.106766 3.516945 2.193361 6.297414 5.464285 7.728681 6.488099 8.827894 7.291614 6.335114 6.257001 4.353723 2.534028 2.488630 4.217140 5.035793 0.000000 4.165594 5.160594 2.854164 2.890616 2.198513 3.424865 1.110741 2.849961 2.182490 4.787764 4.175901 6.199931 5.145486 7.221417 6.180627 4.622779 4.593561 3.910147 2.528929 3.099922 4.099365 4.251641 1.771262 0.000000 4.034421 4.436054 2.854505 2.867039 3.401516 2.183078 2.837608 1.109993 2.181971 4.572616 3.754878 5.495583 5.656614 6.694200 6.663260 3.322198 3.318784 3.872397 4.234767 4.069018 3.095563 2.515113 3.849503 2.682187 0.000000 5.759515 5.300170 4.122589 3.530233 3.989706 2.186740 3.516919 1.106927 2.193851 6.056515 4.974236 6.833270 7.170725 8.146030 7.982628 4.839135 4.764893 4.337520 5.040507 4.207210 2.500977 2.546008 4.360631 3.855799 1.776949 0.000000 6.602805 6.108713 4.433398 3.408339 2.831911 2.832269 2.178808 2.180665 1.109879 6.837138 5.668691 7.985482 7.497432 9.297993 8.205890 6.346535 6.256571 4.187003 3.842118 2.644224 2.658848 3.847510 2.497854 3.092239 3.093463 2.504625 0.000000 5.860289 6.472274 4.502641 4.019169 3.517913 3.518264 2.192683 2.195046 1.107185 6.591085 5.750099 7.758074 7.316005 8.893326 8.316587 5.521146 5.064539 5.040498 4.367150 3.830904 3.843858 4.370462 2.539813 2.495944 2.505438 2.537765 1.780201 0.000000 2.463975 3.213737 1.027309 2.187233 2.666038 3.089149 2.828583 3.225936 3.587309 2.578200 2.054168 3.996087 3.150839 5.091705 4.218135 3.202575 3.886654 2.981041 2.759826 3.738920 4.065130 3.413612 3.752236 2.232202 2.719657 4.262697 4.470770 4.172985 0.000000 3.846570 2.476149 4.026291 5.095443 6.364997 5.693085 7.126081 6.527400 7.565037 2.149145 2.664857 1.105449 2.892362 2.189574 2.853135 4.248460 5.778486 4.902202 6.301833 7.130123 6.512650 5.071724 8.095315 6.708360 6.013372 7.183417 8.260168 8.260541 4.484281 0.000000 3.048454 2.947974 3.895300 5.052305 6.353921 5.287243 6.773529 5.779202 6.957464 2.172304 2.766911 1.106732 3.541491 2.180798 4.154685 2.784095 4.297467 5.189047 6.506263 7.197062 6.240267 4.585574 7.809903 6.252077 5.077937 6.299028 7.759478 7.484343 4.152961 1.753774 0.000000 2.840192 4.313311 4.119241 5.487272 6.064755 6.587230 6.529429 7.013090 7.484394 2.180347 3.492230 2.859053 1.106208 2.776073 2.182841 4.524703 5.631286 5.625666 5.570110 7.051696 7.519381 6.483593 7.215417 5.790924 6.339459 7.950386 8.347804 7.987684 3.904302 3.327958 3.833635 0.000000 2.864929 3.715639 2.881786 4.080710 4.419104 5.378675 4.984180 5.847825 6.097977 2.184101 2.742754 3.537788 1.107344 4.115791 2.179567 4.540683 5.525370 4.260050 3.825924 5.387802 6.224295 5.517612 5.602854 4.361723 5.352794 6.880859 6.880492 6.688421 2.661959 3.864376 4.342609 1.775720 0.000000 2.897716 4.937274 5.220530 6.652101 7.602549 7.202955 7.815808 7.422992 8.301291 2.861753 4.318095 2.198132 3.390884 1.105361 4.308151 3.541979 4.688541 6.916457 7.473701 8.608785 8.245056 6.749132 8.696019 7.009144 6.529926 8.083255 9.257321 8.646046 5.036064 3.113441 2.585300 2.868412 4.233656 0.000000 4.302916 4.885201 5.917504 7.205881 8.374868 7.671975 8.824793 8.155612 9.215536 3.550146 4.723765 2.182379 4.139614 1.105251 4.487767 4.579004 5.910146 7.237220 8.290270 9.272572 8.618279 7.020056 9.777369 8.167768 7.383979 8.727502 10.069242 9.691416 6.025660 2.546584 2.474179 3.841028 5.180935 1.791462 0.000000 3.851546 4.694060 5.409894 6.763986 7.714832 7.566211 8.238594 8.094701 8.914216 2.937653 4.318758 2.206162 2.843468 1.105227 3.153731 4.846805 6.155076 6.767241 7.411152 8.647146 8.507656 7.126771 9.077924 7.544723 7.361174 8.852491 9.772236 9.429689 5.426401 2.538830 3.110192 2.320966 3.888617 1.786366 1.781065 0.000000 4.628645 3.602428 4.647759 5.679736 6.560909 6.771982 7.500560 7.680979 8.355010 2.918843 3.570666 2.865262 2.205477 3.164624 1.104413 5.800620 7.206742 5.332419 6.100597 7.308579 7.500660 6.461896 8.264695 7.073749 7.253114 8.544537 9.009931 9.104106 4.988905 2.377473 3.910222 2.528014 3.107926 4.004083 3.793358 2.559997 0.000000 4.939848 4.363326 4.685936 5.607246 6.082670 6.966463 7.036798 7.809189 8.157805 3.552904 4.052211 4.160651 2.183966 4.461797 1.105179 6.465364 7.687085 5.296191 5.362237 6.812104 7.633657 6.937464 7.604341 6.623012 7.457151 8.799137 8.776767 8.898187 4.869896 3.912963 5.208215 2.532300 2.480135 5.022227 5.292504 3.755661 1.784765 0.000000 4.610480 2.723454 3.528728 4.264676 5.043645 5.515520 6.174110 6.560540 7.089700 2.855973 2.740690 3.458085 2.204912 4.338485 1.103719 5.746478 7.069726 3.781547 4.553467 5.681974 6.114254 5.386159 6.889551 5.940063 6.338339 7.477654 7.617976 7.944390 4.048263 2.977216 4.313114 3.110828 2.575968 5.036713 5.086654 4.012616 1.781391 1.790930 0.000000 2.474361 4.553181 4.349482 5.525978 6.564825 5.459263 6.426056 5.286911 6.387731 3.250277 3.879442 3.057953 4.625321 3.484039 5.780447 1.102310 2.191775 6.092977 6.867910 7.505024 6.527523 4.940246 7.418453 5.708629 4.297791 5.673890 7.351433 6.571741 4.137554 4.026137 2.365851 4.692484 5.073262 3.018286 3.864000 4.478202 5.797130 6.710649 6.037344 0.000000 2.468976 3.520628 2.941845 3.888807 4.968645 3.675847 4.870332 3.536366 4.720940 2.940351 2.820872 3.318802 4.403279 4.359197 5.482468 1.103972 2.194024 4.547260 5.436855 5.836677 4.748026 3.231595 5.924153 4.330730 2.623989 3.989911 5.627112 5.041754 2.874556 4.048846 2.687125 4.857899 4.598852 4.176034 4.911751 5.212231 5.741006 6.438743 5.439864 1.797534 0.000000 3.022113 5.668805 4.125770 4.925377 5.323846 4.720845 4.490756 3.753708 4.301916 4.564454 4.657570 5.335518 5.602201 5.990837 6.991277 2.193274 1.104739 5.909710 5.777444 6.246348 5.730065 4.795708 5.280129 3.679660 2.674478 4.173705 5.375618 4.062815 3.452259 6.238480 4.928310 5.829247 5.402257 5.403818 6.687218 6.717486 7.466235 7.724319 7.090481 3.112928 2.534736 0.000000 2.992683 6.357590 5.203774 6.283477 6.812544 6.208810 6.115392 5.431980 6.069712 4.750988 5.352350 5.172823 5.747376 5.380176 7.201493 2.195336 1.104801 7.154344 7.108529 7.806231 7.272157 6.085855 6.882454 5.197405 4.325200 5.811955 7.148725 5.838944 4.528826 6.221296 4.768372 5.657629 5.773018 4.557526 5.962436 6.150046 7.489749 7.920793 7.536452 2.559572 3.116304 1.788302 0.000000 3.806794 6.075724 5.136754 5.934773 6.651928 5.434197 5.981325 4.585976 5.515814 5.133085 5.303327 5.406213 6.429498 5.956875 7.728862 2.177708 1.105895 6.795633 7.199826 7.503781 6.416051 5.169278 6.860597 5.304630 3.556711 4.669652 6.487243 5.306557 4.710767 6.313103 4.699988 6.589251 6.507083 5.363374 6.383701 6.880654 7.977295 8.592779 7.843491 2.527304 2.556275 1.789890 1.786735 0.000000 C14H27NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.22089999999992 AuxInfo=1/0/N:14,15,17,12,13,16,9,7,8,5,6,4,11,10,3,2,1/E:(1,2)(4,5)(8,9)(10,11)/CRV:13.3,16.1/rA:44SO1NCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s1;s2s3s10;s10;s10;s12;s13;s1;s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5735282 0.2858018 0.2327604 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 62565 LenC2= 11867 LenP2D= 37284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.95D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 229 229 229 229 229 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1076.26561310693 -1076.15680198331 0.108811123614 -1076.50631499009 -0.349513006779 -1076.38622938640 0.120085603694 -1076.70698963835 -0.320760251951 -1076.74957534354 -0.042585705193 -1076.75140593523 -0.001830591692 -1076.75158999734 -0.000184062103 -1076.75161781534 -0.000027818001 -1076.75189882615 -0.000281010811 -1076.75189910949 -0.000000283340 -1076.75189967342 -0.000000563928 -1076.75189982471 -0.000000151290 -1076.75189984470 -0.000000019993 -1076.75189984535 -0.000000000656 -1076.75189984539 -0.000000000036 -1076.75189984544 -0.000000000048 -1076.75189984543 0.000000000006 -1076.75189985 18 1.071963417317e+03 -5.496813883670e+03 1.861446024863e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371778208. IVT= 183750 IEndB= 183750 NGot= 4160749568 MDV= 3795295913 LenX= 3795295913 LenY= 3795241648 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 4160748892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371607175. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 1.87D+02 3.46D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 2.76D+01 9.43D-01. 132 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 6.70D-02 2.15D-02. 132 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 2.30D-05 4.24D-04. 58 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 8.34D-10 2.45D-06. 4 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 4.51D-14 2.43D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 590 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.921 -8.773 181.209 3.116 0.406 151.318 282.250 -15.416 297.837 10.360 -20.741 290.742 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2791.200S 2017-05-13T11:31:21.000+02:00 -88.07308 -18.72374 -14.01309 -9.98977 -9.94612 -9.93310 -9.92651 -9.90124 -9.89784 -9.89711 -9.89672 -9.89285 -9.89166 -9.88969 -9.88866 -9.87969 -9.87675 -7.67401 -5.69711 -5.69266 -5.68345 -0.93549 -0.83693 -0.75781 -0.74092 -0.71255 -0.67312 -0.67092 -0.66974 -0.64183 -0.60099 -0.56245 -0.56019 -0.55026 -0.53519 -0.53247 -0.49514 -0.48618 -0.43765 -0.42791 -0.41886 -0.41315 -0.40880 -0.39990 -0.39184 -0.38999 -0.37825 -0.35543 -0.35540 -0.35012 -0.34736 -0.34038 -0.33398 -0.33360 -0.33067 -0.32557 -0.32239 -0.31611 -0.30721 -0.30359 -0.29859 -0.29337 -0.28857 -0.27841 -0.27486 -0.26576 -0.26197 -0.25871 -0.21094 -0.20065 -0.18410 -0.02950 0.00515 0.02419 0.05385 0.07578 0.08329 0.09004 0.09773 0.10477 0.11223 0.11531 0.12040 0.12323 0.12556 0.12947 0.13903 0.14209 0.14858 0.15147 0.15843 0.15951 0.16442 0.16819 0.16875 0.16981 0.17208 0.17663 0.18223 0.18511 0.18742 0.18899 0.19159 0.19503 0.19958 0.20699 0.21158 0.21591 0.21990 0.22387 0.22724 0.23357 0.23598 0.25182 0.26026 0.26281 0.27076 0.28101 0.28583 0.28809 0.29352 0.29762 0.30681 0.31466 0.32003 0.32136 0.33194 0.33801 0.34619 0.35061 0.35579 0.36585 0.37737 0.38642 0.39682 0.39998 0.40158 0.42030 0.42554 0.44395 0.44634 0.46154 0.46888 0.47048 0.47504 0.48592 0.49689 0.50565 0.51450 0.52530 0.54145 0.55415 0.57148 0.59225 0.60433 0.60966 0.62912 0.65164 0.67542 0.69329 0.72255 0.72849 0.77437 0.79181 0.80323 0.82125 0.85356 0.86715 0.86993 0.89715 0.90439 0.93378 0.94484 0.94992 0.96634 0.97523 0.98458 0.99645 1.02390 1.03278 1.04739 1.05218 1.06274 1.07380 1.08425 1.09732 1.10990 1.11211 1.11290 1.12694 1.13177 1.14442 1.15184 1.15984 1.16660 1.18827 1.20006 1.21986 1.22419 1.23179 1.25090 1.27594 1.30865 1.31258 1.32740 1.35934 1.40561 1.41820 1.43599 1.56671 1.78443 5.18079 5.21602 5.31772 7.49681 22.43838 22.47428 22.51870 22.58372 22.59616 22.59936 22.60980 22.63328 22.65017 22.66019 22.66987 22.67237 22.68358 22.69349 31.54391 41.59973 191.74204 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.113309 -0.273072 -0.384571 -0.038721 -0.443691 -0.424924 -0.412943 -0.401589 -0.378940 -0.228787 0.231835 -0.394530 -0.373261 -0.710187 -0.706822 -0.591354 -0.655593 0.248845 0.214513 0.198395 0.194926 0.236366 0.207870 0.190631 0.199998 0.203449 0.192893 0.201813 0.309427 0.257918 0.220717 0.233369 0.214429 0.229683 0.215069 0.218282 0.223772 0.211269 0.250029 0.263026 0.264528 0.221447 0.229670 0.221507 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 S O N C C C C C C C C C C C C C C 0.113309 -0.273072 -0.075144 0.210123 -0.030783 0.006368 -0.014442 0.001858 0.015766 -0.228787 0.231835 0.084105 0.074538 -0.047152 -0.021752 -0.063800 0.017031 0.00000 -6.87354557e-01 5.93298035e-01 -5.43208080e-01 1.95920613e+02 -8.77273267e+00 1.81208835e+02 3.11584641e+00 4.05930750e-01 1.51318127e+02 -39.2797 -11.0348 -9.6453 -0.0013 -0.0011 0.0003 8.7946 37.6534 43.5739 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -33.2874 37.3427 43.0137 54.5097 71.8883 86.2206 96.7260 109.1645 128.2506 153.2926 157.2370 190.0528 210.3736 216.6441 233.5895 238.1692 266.3592 270.8253 283.1574 299.2640 324.9984 333.4452 368.2723 394.6375 412.1375 422.6282 461.5792 479.3643 554.0994 627.5289 631.9205 659.6757 684.1149 719.4528 756.0773 771.9389 785.0360 791.0680 809.5473 825.4322 838.8342 861.9893 874.8845 918.7483 927.7866 933.1640 992.1528 994.9306 1012.3306 1024.8873 1033.3218 1045.4440 1048.3968 1052.7913 1062.3606 1072.8942 1087.0517 1109.2976 1112.4743 1141.7790 1151.4307 1158.6066 1175.8935 1206.6205 1240.1344 1241.7575 1257.3141 1261.2946 1268.7922 1270.2782 1279.7432 1300.5979 1320.4640 1325.5394 1328.5177 1332.8135 1340.7336 1347.4482 1351.5408 1367.6926 1387.6217 1394.2215 1396.5485 1449.9474 1456.6686 1459.8324 1460.6140 1462.7771 1465.6810 1469.7016 1470.4539 1471.8788 1478.6930 1481.5494 1481.8886 1485.4037 1489.0060 1495.2453 1585.0052 2956.9148 2965.8338 2967.4895 2977.1045 2979.6982 2981.5642 2982.9826 2988.5362 2991.0867 3001.5249 3016.8490 3021.4300 3027.4097 3030.1115 3036.7237 3041.8048 3043.9229 3045.7565 3052.1926 3073.6567 3075.4499 3077.7257 3078.3867 3081.8621 3093.7216 3100.8952 3443.3589 3.3321 3.0093 4.4511 4.0810 3.4070 2.8436 2.3455 2.2715 2.1842 2.3526 3.0976 2.0548 2.4103 1.1063 2.6748 1.3908 2.6160 2.7562 3.0743 1.9523 2.6938 2.4614 2.7505 2.8298 4.2105 3.8980 2.1671 2.5944 2.7700 3.8707 2.8006 1.1211 3.4813 3.1016 2.1428 1.5011 1.1520 1.4847 2.1047 1.8601 1.9013 2.4145 2.3293 1.5643 1.7348 2.1216 2.1604 1.7991 2.7402 1.7608 1.2240 1.4416 2.1920 1.8240 2.2701 2.1645 1.7248 1.7732 1.0985 2.1178 1.9452 2.0705 3.1260 1.9093 1.2294 1.3483 1.2703 1.1853 1.2719 1.2840 1.1971 1.6879 1.3911 1.3722 1.4299 1.4350 1.4735 1.4316 1.4707 1.3386 1.2159 1.2051 1.1966 1.1164 1.2208 1.0914 1.1063 1.0878 1.2599 1.0514 1.0589 1.0904 1.0560 1.0682 1.0488 1.0523 1.2133 1.0671 8.3088 1.0668 1.0658 1.0596 1.0633 1.0360 1.0622 1.0353 1.0410 1.0546 1.0626 1.0574 1.0856 1.0956 1.0945 1.1010 1.1013 1.1018 1.0979 1.1005 1.1025 1.0989 1.0987 1.1000 1.0993 1.1004 1.1059 1.0772 0.0022 0.0025 0.0049 0.0071 0.0104 0.0125 0.0129 0.0159 0.0212 0.0326 0.0451 0.0437 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