Gaussian 09 GINC-KIMIK2150 CBGUSER 000006176 EM64L-G09RevD.01 14-Apr-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 467.0292829999999 0 1 AuxInfo=1/0/N:28,26,25,23,29,21,22,24,27,20,19,18,5,6,8,15,16,17,10,11,13,14,7,4,12,9,3,1,2/E:(16,17)/CRV:1.3,2.3,5.3,9.3,11.2,15.1,18.1,20.1,22.1,27.4,28.4,29.4/rA:45P4P4P4OOOOO1OOO1OOO1OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1;;s1s2;s1;s1;s2s3;s2;s2;s3;s3;s3;;;;s5;s6s21;s4s21;s4s18s22;s7s23;s18;s8s18s19;s26;s19s20s28;s21;s22;s23;s24;s25;s25;s5;s6;s26;s28;s10;s20;s20;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26251.inp" -scrdir="/scratch/" chk=000006176.chk nprocshared=12 mem=21GB #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 000006176 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 31 31 31 16 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 14 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 30.9737634 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R45 R46 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 8 10 13 15 16 18 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 25 25 26 26 28 28 7 9 10 11 9 12 13 14 12 15 16 17 23 24 21 36 22 37 25 27 40 43 44 45 24 26 27 27 29 29 41 42 22 23 30 24 31 25 32 33 34 35 28 38 29 39 1.618 1.6155 1.6177 1.5011 1.6146 1.6156 1.6166 1.5004 1.616 1.6164 1.616 1.5004 1.4445 1.4369 1.4275 0.9715 1.4128 0.9724 1.4175 1.2324 0.9809 0.9808 0.9808 0.9809 1.4351 1.3864 1.418 1.3845 1.3071 1.3757 1.0143 1.0146 1.5141 1.5226 1.093 1.5189 1.0967 1.5229 1.0954 1.0964 1.0926 1.0939 1.3316 1.0785 1.4862 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 9 9 10 9 9 9 12 12 13 12 12 12 15 15 16 23 21 22 1 1 1 2 2 3 3 24 24 26 27 29 29 41 5 5 5 22 22 23 6 6 6 21 21 24 4 4 4 21 21 25 4 4 4 18 18 22 7 7 7 23 23 34 18 18 28 8 8 18 26 26 29 19 19 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 7 9 10 12 13 15 16 18 18 18 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 24 36 37 25 2 40 3 43 44 45 26 27 27 29 41 42 42 22 23 30 23 30 30 21 24 31 24 31 31 21 25 32 25 32 32 18 22 33 22 33 33 23 34 35 34 35 35 28 38 38 18 19 19 29 39 39 20 28 28 104.5412 104.3921 114.8297 103.2157 114.1742 114.376 103.3783 103.8555 115.2159 103.47 114.5942 114.8114 103.083 103.5911 114.641 103.4761 115.138 115.3115 109.1411 109.0442 107.4797 119.9668 131.3865 118.9069 131.8168 118.9491 118.9773 118.9651 118.7037 122.0246 119.2717 121.0803 120.8735 122.0142 117.1122 110.2885 107.9405 107.7434 102.0966 113.9072 114.6709 112.3138 112.6334 108.366 101.9757 110.1402 111.3442 105.9212 108.1442 106.6799 113.2817 112.4686 109.959 108.958 106.5471 108.2513 112.4608 109.0479 111.4414 109.0124 109.1133 109.3633 112.0648 109.6936 107.5535 122.7674 118.9094 118.3228 120.9257 120.2005 118.8739 116.3546 123.1499 120.4954 120.1608 121.652 118.1871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 7 10 11 7 9 11 12 13 14 9 13 14 9 12 14 15 16 17 12 16 17 12 15 17 24 24 24 23 23 23 36 36 36 37 37 37 1 1 1 26 26 26 27 27 27 24 24 27 27 24 24 26 26 29 29 27 27 41 41 42 42 5 5 5 23 23 23 30 30 30 5 5 5 22 22 22 30 30 30 6 6 6 21 21 21 31 31 31 4 4 4 21 21 21 32 32 32 18 18 38 38 26 26 39 39 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 28 28 28 28 7 7 7 9 9 9 10 10 10 9 9 9 12 12 12 13 13 13 12 12 12 15 15 15 16 16 16 23 23 23 24 24 24 21 21 21 22 22 22 25 25 25 24 24 24 24 24 24 26 26 26 26 27 27 27 27 27 27 29 29 29 29 29 29 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 25 25 25 2 2 2 40 40 40 1 1 1 3 3 3 43 43 43 2 2 2 44 44 44 45 45 45 21 25 32 18 22 33 22 23 30 21 24 31 23 34 35 4 22 33 4 22 33 28 38 28 38 8 19 8 19 8 18 20 28 19 28 19 28 6 24 31 6 24 31 6 24 31 4 25 32 4 25 32 4 25 32 4 18 33 4 18 33 4 18 33 7 34 35 7 34 35 7 34 35 29 39 29 39 19 20 19 20 -54.1171 53.966 179.9972 -66.2964 -175.2425 59.9992 79.6402 -171.3019 -46.6751 54.2087 -53.5658 -179.9987 -173.8146 -65.7504 59.9953 -78.4137 173.8803 48.2738 -174.089 -66.4916 60.0082 -173.7398 78.5758 -48.1573 174.6611 -78.0367 48.5866 -12.7645 108.9715 -132.7877 -132.9451 -11.3795 108.5889 -61.8777 48.8871 173.2373 -58.4705 -172.9348 63.4283 -179.9959 -57.3178 60.0769 32.2491 -85.6468 150.2141 -147.8054 94.2987 -29.8404 179.9593 -0.2841 0.0123 179.7689 -0.0457 179.9814 179.8995 -0.0735 -179.9127 0.0604 179.9911 0.011 -0.0328 179.9479 -179.9602 0.0206 -43.4264 77.3902 -164.3095 -157.9514 -37.1348 81.1654 77.8577 -161.3257 -43.0255 -84.7273 156.8949 31.4382 31.5128 -86.8649 147.6784 155.1915 36.8138 -88.6429 151.3144 -89.3741 33.4298 30.7204 150.0319 -87.1642 -86.7175 32.594 155.3979 62.4521 -58.4364 -177.8251 179.5342 58.6457 -60.743 -53.6743 -174.5628 66.0486 0.0564 179.9014 -179.7016 0.1434 -0.0702 179.9493 -179.9197 0.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 270 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 45 45 45 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= 23871 NPrTT= 119970 LenC2= 18253 LenP2D= 53373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 1.72D-03 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Using GEDIIS/GDIIS optimizer. local minimum Step number 144 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00125 0.00355 0.00380 0.00548 0.00641 0.00759 0.00853 0.01172 0.01330 0.01587 0.01714 0.01931 0.01964 0.02008 0.02013 0.02299 0.02367 0.02493 0.02556 0.03238 0.03387 0.03720 0.04050 0.04131 0.04494 0.05318 0.05575 0.05690 0.05948 0.06184 0.06374 0.06925 0.06984 0.07623 0.07965 0.08222 0.08497 0.08723 0.09244 0.10292 0.10739 0.11274 0.11771 0.12681 0.12817 0.13205 0.13443 0.14270 0.14792 0.15159 0.15766 0.15943 0.16000 0.16005 0.16009 0.16112 0.16940 0.17105 0.17745 0.18235 0.18744 0.19270 0.19695 0.20132 0.21033 0.21522 0.22422 0.22599 0.23298 0.23907 0.24352 0.24643 0.24951 0.25246 0.25666 0.26526 0.27540 0.28502 0.28945 0.30085 0.30988 0.32337 0.32650 0.33945 0.34128 0.34289 0.34395 0.34493 0.34682 0.35216 0.35770 0.36079 0.36340 0.36856 0.37083 0.38207 0.39738 0.40224 0.40987 0.42828 0.44124 0.45202 0.45253 0.45749 0.45961 0.46563 0.47777 0.47956 0.48252 0.49711 0.49901 0.51015 0.51232 0.53501 0.54784 0.56555 0.57731 0.62475 0.62813 0.68442 0.75499 0.75870 0.77589 0.86466 0.96592 1.89027 7.31808 140.83081 RFO step: Lambda=-5.26896659D-07. 1 2 3 0.00241153 0.00000500 0.00000000 0.00000147 0.00000012 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 R45 R46 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 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 3.22541 3.29927 3.24622 2.96806 3.20847 3.34288 3.20667 2.98052 3.36659 3.08185 3.21331 3.03576 2.82025 2.75241 2.77375 1.94205 2.73578 1.94571 2.81537 2.42390 1.87281 1.93777 2.06841 1.87700 2.79404 2.61025 2.74081 2.58289 2.56793 2.58871 1.92688 1.92121 2.96157 2.94695 2.08386 2.94999 2.08839 2.86948 2.09260 2.10233 2.08584 2.09113 2.61060 2.06243 2.73226 2.06204 1.85408 1.75376 2.00359 1.68487 2.04129 2.07857 1.73252 1.80655 2.00650 1.79916 1.97406 2.09826 1.81221 1.85547 1.84475 1.75882 2.14975 2.01670 1.83905 1.81666 1.83326 2.10288 2.45655 2.01126 2.05325 1.92143 2.17665 1.99453 2.13093 2.03156 2.11838 2.10217 2.05805 2.13046 2.09465 1.86048 1.93477 1.89770 1.83431 1.95852 1.97463 1.86605 1.96742 1.95932 1.79686 1.94356 1.92356 1.84039 1.90166 1.90392 2.00816 1.89199 1.91454 1.89385 1.82380 1.94746 2.00962 1.89337 1.89611 1.84139 1.90341 1.91414 1.95411 1.91693 1.93155 2.09927 2.02418 2.15969 2.05729 2.16594 2.05995 2.04443 2.10199 2.13662 2.02925 2.14191 2.11203 -0.83271 0.91342 -3.11716 -0.98254 -2.77935 1.28032 -2.85093 -0.96776 1.22907 1.52402 -0.32546 -2.64790 -2.85957 -1.00405 1.28887 2.59984 0.80123 -1.41511 2.87543 -1.56085 0.59111 -1.06289 -2.98195 1.02436 1.28789 -3.11011 -0.75226 0.59200 2.75664 -1.43685 -2.88830 -0.73593 1.30978 0.16906 2.15618 -1.94584 2.77857 0.81648 -1.36835 2.84837 -1.33296 0.78480 -0.07362 -2.10975 2.04506 3.14011 1.10398 -1.02440 -3.06912 0.06310 -0.00321 3.12901 -0.08918 3.05486 3.12399 -0.01516 -3.12241 0.01658 -3.14078 -0.00055 0.00548 -3.13478 3.13861 -0.00165 -0.23420 1.84213 -2.38030 -2.28882 -0.21249 1.84827 1.84144 -2.36542 -0.30466 -2.21512 1.97221 -0.17814 -0.21156 -2.30742 1.82541 1.93102 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-0.00001 -0.00002 -0.00003 -0.00001 0.00007 0.00000 0.00008 3.22559 3.29879 3.24618 2.96813 3.20856 3.34238 3.20688 2.98055 3.36720 3.08153 3.21351 3.03557 2.82039 2.75242 2.77395 1.94205 2.73573 1.94574 2.81536 2.42388 1.87284 1.93755 2.06874 1.87709 2.79413 2.61025 2.74088 2.58286 2.56794 2.58871 1.92688 1.92121 2.96143 2.94686 2.08388 2.95000 2.08840 2.86955 2.09255 2.10231 2.08583 2.09113 2.61062 2.06243 2.73224 2.06204 1.85364 1.75380 2.00359 1.68508 2.04145 2.07859 1.73226 1.80622 2.00687 1.79945 1.97408 2.09812 1.81220 1.85509 1.84473 1.75900 2.14992 2.01666 1.83934 1.81662 1.83335 2.10289 2.45631 2.01118 2.05326 1.92173 2.17803 1.99428 2.13089 2.03164 2.11833 2.10220 2.05804 2.13047 2.09464 1.86027 1.93472 1.89762 1.83447 1.95864 1.97468 1.86604 1.96756 1.95943 1.79676 1.94352 1.92345 1.84049 1.90152 1.90387 2.00804 1.89216 1.91460 1.89372 1.82374 1.94756 2.00964 1.89337 1.89618 1.84137 1.90346 1.91412 1.95409 1.91685 1.93163 2.09930 2.02419 2.15965 2.05729 2.16594 2.05995 2.04443 2.10198 2.13663 2.02924 2.14189 2.11205 -0.83134 0.91492 -3.11561 -0.98580 -2.78264 1.27678 -2.85281 -0.97005 1.22714 1.52535 -0.32429 -2.64654 -2.85878 -1.00362 1.28938 2.59879 0.80047 -1.41607 2.87622 -1.55999 0.59172 -1.06132 -2.98003 1.02602 1.28742 -3.11063 -0.75243 0.59050 2.75496 -1.43856 -2.88775 -0.73546 1.31037 0.17065 2.15782 -1.94422 2.77822 0.81619 -1.36869 2.84721 -1.33413 0.78375 -0.07404 -2.11002 2.04468 3.13977 1.10379 -1.02469 -3.06904 0.06320 -0.00321 3.12902 -0.08919 3.05479 3.12406 -0.01515 -3.12249 0.01655 -3.14084 -0.00053 0.00550 -3.13483 3.13870 -0.00164 -0.23597 1.84046 -2.38217 -2.29051 -0.21408 1.84648 1.83951 -2.36725 -0.30669 -2.21301 1.97451 -0.17596 -0.20963 -2.30530 1.82741 1.93324 -0.16243 -2.31290 2.58345 -1.62441 0.50256 0.57918 2.65451 -1.50171 -1.49542 0.57990 2.70687 1.36811 -0.70021 -2.85345 -2.85336 1.36150 -0.79173 -0.71488 -2.78321 1.34674 0.01878 -3.14084 -3.11269 0.01087 -0.01768 3.12257 -3.14086 -0.00061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000821 0.000112 0.009638 0.002411 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.673450e-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 R45 R46 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 8 10 13 15 16 18 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 25 25 26 26 28 28 7 9 10 11 9 12 13 14 12 15 16 17 23 24 21 36 22 37 25 27 40 43 44 45 24 26 27 27 29 29 41 42 22 23 30 24 31 25 32 33 34 35 28 38 29 39 1.7068 1.7459 1.7178 1.5706 1.6978 1.769 1.6969 1.5772 1.7815 1.6308 1.7004 1.6065 1.4924 1.4565 1.4678 1.0277 1.4477 1.0296 1.4898 1.2827 0.9911 1.0254 1.0946 0.9933 1.4785 1.3813 1.4504 1.3668 1.3589 1.3699 1.0197 1.0167 1.5672 1.5595 1.1027 1.5611 1.1051 1.5185 1.1074 1.1125 1.1038 1.1066 1.3815 1.0914 1.4459 1.0912 -DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 7 9 9 10 9 9 9 12 12 13 12 12 12 15 15 16 23 21 22 1 1 1 2 2 3 3 24 24 26 27 29 29 41 5 5 5 22 22 23 6 6 6 21 21 24 4 4 4 21 21 25 4 4 4 18 18 22 7 7 7 23 23 34 18 18 28 8 8 18 26 26 29 19 19 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 7 9 10 12 13 15 16 18 18 18 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 24 36 37 25 2 40 3 43 44 45 26 27 27 29 41 42 42 22 23 30 23 30 30 21 24 31 24 31 31 21 25 32 25 32 32 18 22 33 22 33 33 23 34 35 34 35 35 28 38 38 18 19 19 29 39 39 20 28 28 106.2308 100.483 114.7975 96.5362 116.9576 119.0934 99.266 103.5077 114.964 103.0842 113.1051 120.2214 103.8319 106.3105 105.6962 100.7727 123.1714 115.5485 105.3695 104.0867 105.0382 120.4862 140.7501 115.2368 117.6426 110.0899 124.7128 114.2782 122.0934 116.3999 121.3741 120.4456 117.9174 122.0663 120.0145 106.5978 110.8541 108.7302 105.0981 112.215 113.138 106.9168 112.725 112.2607 102.9526 111.3578 110.2117 105.4469 108.9573 109.0867 115.0593 108.4033 109.695 108.5095 104.496 111.5814 115.1426 108.4822 108.639 105.504 109.0573 109.6719 111.9622 109.8322 110.6697 120.2795 115.9772 123.741 117.8738 124.0993 118.0267 117.137 120.4353 122.4192 116.2676 122.7222 121.0102 -DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 11 7 10 11 7 9 11 12 13 14 9 13 14 9 12 14 15 16 17 12 16 17 12 15 17 24 24 24 23 23 23 36 36 36 37 37 37 1 1 1 26 26 26 27 27 27 24 24 27 27 24 24 26 26 29 29 27 27 41 41 42 42 5 5 5 23 23 23 30 30 30 5 5 5 22 22 22 30 30 30 6 6 6 21 21 21 31 31 31 4 4 4 21 21 21 32 32 32 18 18 38 38 26 26 39 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 28 28 28 7 7 7 9 9 9 10 10 10 9 9 9 12 12 12 13 13 13 12 12 12 15 15 15 16 16 16 23 23 23 24 24 24 21 21 21 22 22 22 25 25 25 24 24 24 24 24 24 26 26 26 26 27 27 27 27 27 27 29 29 29 29 29 29 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 25 25 25 2 2 2 40 40 40 1 1 1 3 3 3 43 43 43 2 2 2 44 44 44 45 45 45 21 25 32 18 22 33 22 23 30 21 24 31 23 34 35 4 22 33 4 22 33 28 38 28 38 8 19 8 19 8 18 20 28 19 28 19 28 6 24 31 6 24 31 6 24 31 4 25 32 4 25 32 4 25 32 4 18 33 4 18 33 4 18 33 7 34 35 7 34 35 7 34 35 29 39 29 39 19 20 19 -47.7108 52.3349 -178.6002 -56.2954 -159.2448 73.3571 -163.3461 -55.4488 70.4203 87.3199 -18.6475 -151.7137 -163.8413 -57.528 73.8468 148.9598 45.9073 -81.0796 164.75 -89.4301 33.8681 -60.8993 -170.8532 58.6915 73.7904 -178.1959 -43.1013 33.9192 157.9437 -82.3254 -165.4874 -42.1658 75.0451 9.6863 123.5397 -111.4884 159.2003 46.7809 -78.4006 163.1993 -76.373 44.9655 -4.2181 -120.8797 117.1734 179.9149 63.2533 -58.6936 -175.8476 3.6156 -0.1839 179.2793 -5.1094 175.0305 178.9915 -0.8686 -178.9009 0.9498 -179.9537 -0.0315 0.3139 -179.6098 179.8293 -0.0944 -13.4188 105.5462 -136.3812 -131.1396 -12.1746 105.8981 105.5066 -135.5284 -17.4558 -126.9171 112.9994 -10.2069 -12.1217 -132.2052 104.5885 110.6396 -9.444 -132.6502 147.9811 -93.1005 28.7619 33.1441 152.0626 -86.0751 -85.7306 33.1879 155.0502 78.4255 -40.0786 -163.4481 -163.4434 78.0525 -45.317 -40.9276 -159.4317 77.1988 1.0763 -179.9563 -178.3434 0.6241 -1.0127 178.9059 -179.9581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0004|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 0 467.0292829999999 AuxInfo=1/0/N:28,26,25,23,29,21,22,24,27,20,19,18,5,6,8,15,16,17,10,11,13,14,7,4,12,9,3,1,2/E:(16,17)/CRV:1.3,2.3,5.3,9.3,11.2,15.1,18.1,20.1,22.1,27.4,28.4,29.4/rA:45P4P4P4OOOOO1OOO1OOO1OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1;;s1s2;s1;s1;s2s3;s2;s2;s3;s3;s3;;;;s5;s6s21;s4s21;s4s18s22;s7s23;s18;s8s18s19;s26;s19s20s28;s21;s22;s23;s24;s25;s25;s5;s6;s26;s28;s10;s20;s20;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.943809 0.000000 4.835890 2.950128 0.000000 4.323341 5.971553 5.779584 0.000000 6.264705 6.689862 5.551745 2.998305 0.000000 7.000707 8.108125 7.782405 3.585998 2.727365 0.000000 1.618012 3.455211 4.309127 2.811644 4.752057 5.701438 0.000000 7.887803 9.854491 9.725800 4.099928 5.041440 3.329539 6.656122 0.000000 1.615549 1.614597 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2.386393 3.625849 2.394744 5.160717 4.412690 4.409275 5.011024 3.893393 5.878089 5.941293 3.764288 5.490162 5.699046 3.446384 5.856369 7.263937 1.522584 2.361550 0.000000 5.425889 7.103503 6.937670 1.436927 2.921285 2.440275 4.030424 2.816921 6.267885 5.354881 6.391277 6.206038 7.977000 8.109877 5.940539 7.799304 7.943929 1.435144 3.742893 5.557020 2.356701 1.518943 2.347875 0.000000 2.630264 3.849393 4.429992 2.403299 3.724394 4.510539 1.417453 6.020583 3.027243 3.023593 3.930648 3.238502 4.884862 4.849800 4.113907 5.239482 5.517000 3.959081 6.216481 7.190457 2.543701 3.143965 1.522888 3.305449 0.000000 4.694739 7.143523 7.871582 2.669093 5.157982 4.232398 3.878985 3.547700 5.880153 4.071992 5.497553 6.738927 7.850699 8.217709 7.293757 8.829547 8.749496 1.386411 2.764433 3.636634 4.166067 3.221729 3.649208 2.427550 3.629253 0.000000 6.970188 9.152438 9.342201 3.619469 5.203309 3.576474 5.881716 1.232397 8.048865 6.448839 7.778247 8.472088 9.941940 10.173504 8.411378 10.232685 10.282104 1.418005 1.384473 3.605879 4.692952 3.365598 4.758587 2.495731 5.361738 2.419787 0.000000 5.341448 8.010082 9.016690 3.966374 6.464271 5.269737 4.845330 4.035207 6.613422 4.442518 5.977651 7.793141 8.625115 9.071027 8.541045 9.986984 9.834065 2.386109 2.440556 2.456237 5.458195 4.413900 4.954212 3.671068 4.759642 1.331563 2.802883 0.000000 6.811248 9.431977 10.261875 4.836421 7.064468 5.476124 6.206155 3.456965 8.064635 5.914718 7.424738 9.120518 10.072454 10.475134 9.638363 11.217527 11.102516 2.746718 1.307132 1.375742 6.226345 4.963961 5.953250 4.181810 6.005663 2.395610 2.343891 1.486217 0.000000 5.272092 5.539527 5.160294 3.325882 2.045280 2.893878 4.070521 5.708961 5.182988 5.453160 6.609704 4.579697 6.869687 6.038395 4.296693 5.389932 6.549384 4.460059 6.681510 8.221747 1.092968 2.197340 2.214064 3.343972 2.716397 4.864679 5.536346 6.095598 6.926137 0.000000 5.250032 6.642239 6.984525 2.862871 3.347125 2.043315 4.195945 3.962196 5.698147 4.804772 6.551508 6.026375 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5.298318 5.390154 4.461940 6.514363 8.309528 1.102731 2.231350 2.235932 3.319781 2.667695 5.167611 5.288562 6.426310 6.991484 0.000000 6.803463 7.526761 6.500623 2.858438 3.292614 2.128226 5.291627 3.129885 7.144429 6.761127 8.040874 6.138413 7.780302 8.824304 5.284341 7.591976 7.405017 2.674712 4.280980 6.114303 2.222374 1.105131 3.133684 2.202341 4.062435 3.564533 3.169438 4.586775 4.854303 2.406803 0.000000 4.041034 4.617458 4.319776 2.129403 2.461944 3.837534 2.475865 5.206345 4.432409 4.963346 4.927381 3.806681 4.239787 6.156505 3.988593 5.930621 4.506674 4.155365 6.467988 8.187146 2.179107 3.092587 1.107357 2.773999 2.159938 4.733450 5.224649 6.100076 6.830574 3.010434 3.958081 0.000000 6.375952 7.316543 6.513943 2.133336 3.272153 2.560552 4.673284 2.684505 7.042346 6.990170 7.133618 6.315432 6.884370 8.834336 5.645243 8.037371 6.743520 2.113447 3.999311 5.951874 2.892567 2.187398 2.736067 1.112506 4.189673 3.192201 2.740001 4.343672 4.627266 3.929206 3.074418 2.714605 0.000000 3.147415 4.772077 5.446382 2.581968 4.254527 5.201069 2.124097 6.362438 3.737118 2.849236 4.533312 4.098083 5.319070 6.066317 5.200721 6.588699 6.223308 4.627625 6.938548 8.135721 3.026908 3.859620 2.185801 3.817707 1.103779 4.563792 5.959384 5.799535 6.879099 2.873917 3.912743 3.073093 4.576185 0.000000 2.919555 3.203977 3.668471 3.398660 3.430432 5.164642 2.134028 6.902972 2.692468 3.258723 4.386027 2.290736 3.858586 4.524220 3.674723 4.834144 4.493524 5.611219 7.978166 9.484259 2.745197 4.141994 2.161109 4.419780 1.106581 5.890946 6.810448 7.225048 8.158737 2.533371 4.487408 2.613290 4.885429 1.818000 0.000000 6.839641 6.421478 4.489204 3.843983 1.027688 1.650406 5.377658 4.060885 6.731002 7.457994 7.932882 4.929228 6.294806 7.673190 3.150688 5.716402 5.087445 4.477303 6.138024 8.326122 1.986171 2.233311 3.144739 3.204511 4.389598 5.662085 4.784082 6.856843 7.018906 2.672111 3.121073 3.125583 3.052709 4.981652 4.381358 0.000000 8.182061 8.563241 6.999205 3.905573 3.374913 1.029624 6.526390 1.603867 8.508404 8.564634 9.195197 7.166046 8.393320 9.923644 5.660317 8.218267 7.553485 2.999100 3.846702 6.136173 3.276764 1.982298 4.181364 2.544372 5.578430 4.367019 2.605257 5.212272 4.949621 3.982496 2.485497 4.429383 2.484279 5.809145 5.981009 2.563774 0.000000 5.825231 8.025114 8.280950 2.219006 5.624244 5.025795 4.415464 4.444451 7.033368 5.737496 6.532799 7.357367 7.967451 9.498870 7.655474 9.684123 8.736987 2.102314 3.900395 4.619313 4.412576 3.817295 3.658887 2.659700 4.143460 1.091394 3.429427 2.185061 3.438191 4.911718 3.785089 4.282262 3.406142 3.753633 5.195796 5.755025 4.929449 0.000000 8.143979 10.540020 10.769487 4.687663 7.867404 6.693332 6.870470 5.204408 9.462040 7.856153 8.689801 9.875396 10.469490 11.995361 10.028004 12.143647 11.234785 3.387196 3.450959 2.748269 6.689061 5.725567 6.153975 4.650428 6.645248 2.150900 3.924360 1.091186 2.229979 7.135002 5.445469 6.746829 5.255739 6.117156 7.681064 7.793949 6.273163 2.540666 0.000000 2.320521 4.388241 6.745765 5.959576 7.330078 8.790909 3.536983 10.001022 2.742254 0.991050 3.208776 4.968376 5.317874 5.045891 7.316092 7.485399 7.276776 8.095103 10.366340 11.185637 6.445931 7.522203 5.440571 7.358295 3.949190 7.704011 9.505697 8.759461 10.055660 6.140558 7.587938 5.842823 7.950254 3.700697 3.925303 8.247326 9.454550 6.678465 8.724319 0.000000 11.267609 13.123353 12.576234 6.943922 9.102153 7.091939 9.749051 4.706919 12.363605 11.161087 11.908556 12.128864 12.931317 14.609504 11.477290 13.909649 13.047256 4.655823 2.469202 1.019662 8.268841 6.822027 8.297390 6.088796 9.255726 4.466960 3.834623 3.361520 2.055307 8.808973 6.523315 8.768562 6.368700 8.901125 10.162088 8.601203 6.249574 5.474526 3.759982 12.070551 0.000000 10.615156 12.822245 12.682575 6.719418 9.425504 7.716160 9.241601 5.586511 11.864773 10.367709 11.164733 11.998554 12.686622 14.297529 11.737724 14.039748 13.153985 4.743832 3.260702 1.016662 8.403430 7.123955 8.169907 6.213588 8.895935 4.042725 4.445284 2.681254 2.094989 8.886072 6.776033 8.706245 6.639434 8.417540 9.880971 9.102702 7.019633 4.836987 2.554537 11.238674 1.763638 0.000000 4.398115 2.264140 2.809335 6.270751 5.008579 7.322787 4.385330 9.204588 3.515491 5.845325 4.790770 2.754557 1.025422 3.234263 4.105161 4.043036 1.781673 8.413562 10.697295 12.424459 5.546488 6.946280 4.970405 7.007558 4.737583 8.913226 9.421743 10.273524 11.076605 5.802646 7.750541 4.258559 6.783548 5.774020 4.191734 5.884680 8.117313 8.291734 10.800872 6.211351 13.010918 12.903778 0.000000 5.926353 4.690213 2.427085 4.575651 1.344360 3.633247 4.854178 6.069955 5.332912 6.620008 7.103834 3.077466 4.811586 5.757985 1.094554 3.630804 3.343156 5.993705 7.970166 10.025911 2.417619 3.657918 3.277967 4.578742 3.897052 6.938043 6.615572 8.253022 8.677154 2.545993 4.358151 3.163852 4.569247 4.670020 3.378545 2.111069 4.618078 6.725314 9.055964 7.243753 10.417487 10.705838 4.350904 0.000000 6.755322 3.677501 2.294965 8.231796 5.805504 8.121264 6.826835 10.558357 5.180335 7.455688 7.718042 3.112326 4.432908 3.282981 3.480213 0.993265 2.975450 10.163113 12.329387 14.231939 6.467433 7.953923 6.741235 8.741246 6.367698 10.837535 10.996625 12.201275 12.871270 6.120698 8.456020 6.524729 8.785145 7.107660 5.326085 6.608135 9.121294 10.326387 12.819347 7.535366 14.731214 14.797155 3.990681 4.508962 0.000000 0.2270927 0.0668844 0.0541741 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= 326 326 326 326 326 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 23871 NPrTT= 119970 LenC2= 17648 LenP2D= 51439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 1.23D-03 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 321 321 321 321 322 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2590.19555734071 -2588.80831704927 1.387240291446 -2590.57984547199 -1.771528422719 -2587.87049247747 2.709352994516 -2591.35473789596 -3.484245418485 -2591.43622852362 -0.081490627659 -2591.50479094774 -0.068562424121 -2591.50846871016 -0.003677762420 -2591.50917696656 -0.000708256408 -2591.50928894435 -0.000111977783 -2591.50930753130 -0.000018586956 -2591.50931526919 -0.000007737888 -2591.50951294568 -0.000197676492 -2591.50951217648 0.000000769201 -2591.50951390473 -0.000001728243 -2591.50951449104 -0.000000586311 -2591.50951456351 -0.000000072478 -2591.50951456511 -0.000000001593 -2591.50951456591 -0.000000000799 -2591.50951456589 0.000000000018 -2591.50951456585 0.000000000039 -2591.50951457 21 2.585302570742e+03 -1.377644784886e+04 4.769216235934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1823165300. IVT= 384016 IEndB= 384016 NGot= 2818572288 MDV= 1016297777 LenX= 1016297777 LenY= 1016177620 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= 60031 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05042828e+00 -7.86640529e-01 1.22811271e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 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 -0.017198293 -0.013580670 -0.018879152 0.021468851 -0.013960121 0.009800806 0.003376466 0.015331579 -0.009244385 -0.004037854 -0.005926147 -0.020806679 0.014102537 0.025980064 0.011800989 -0.023980713 0.010206085 -0.007709485 -0.010246531 0.025997200 -0.034089310 -0.003961953 0.044948464 -0.006756513 -0.010752253 0.000150873 0.042951360 -0.032641942 -0.013943089 0.045238095 0.020347533 -0.045324515 -0.060584026 -0.041645339 0.009574650 0.000098301 0.014163413 -0.016252154 -0.040674539 0.039884650 0.007975434 0.065962408 -0.048607759 0.026831537 -0.004612731 0.020269908 0.015014074 0.048884529 0.048861192 -0.022152203 -0.065075810 0.003420513 -0.034526984 -0.000704893 -0.013043832 0.006933599 -0.001268055 -0.001112490 -0.004861063 0.000699482 0.015274802 -0.005667713 -0.007058658 0.002884703 -0.000892191 0.014459878 0.024719459 -0.020339940 0.005953643 -0.016295009 0.012928889 -0.004714802 -0.000801482 0.025644139 0.019240950 0.023069584 0.019311576 0.001807176 -0.015312560 -0.007045027 -0.001414774 -0.050141976 -0.024362645 0.001948423 0.023338055 -0.032272304 0.004500082 0.004528287 0.002865299 0.002950792 0.002191842 -0.013515421 0.001742781 0.006650098 0.002979757 0.001338195 -0.010550207 0.005513296 0.001940937 -0.008245901 -0.000921449 0.006726495 0.006629499 0.005156989 0.005274998 -0.008666186 0.003458598 -0.015039271 0.002634031 0.010701418 0.013552350 0.009484855 0.006314891 -0.003348751 0.004023110 -0.005987098 0.000500450 -0.000015878 -0.005104854 -0.000934505 -0.003073608 0.006064013 -0.000942126 0.003283054 -0.000819633 0.000054689 0.002869340 -0.003764214 -0.001964050 -0.002179467 0.001421512 -0.004004820 0.005035451 -0.000084498 0.002399528 0.065962408 0.020154492 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2591.69063309732 -2591.69064809675 -0.000014999424 -2591.69064628797 0.000001808777 -2591.69064839283 -0.000002104859 -2591.69064842136 -0.000000028527 -2591.69064844982 -0.000000028463 -2591.69064845113 -0.000000001311 -2591.69064845126 -0.000000000132 -2591.69064845113 0.000000000127 -2591.69064845 9 2.581830422548e+03 -1.350531665600e+04 4.636208410465e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1823165300. IVT= 384016 IEndB= 384016 NGot= 2818572288 MDV= 1016297777 LenX= 1016297777 LenY= 1016177620 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= 60031 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V -76.558152 -76.557028 -76.556773 -18.832001 -18.829414 -18.828599 -18.826775 -18.826100 -18.824817 -18.820972 -18.806110 -18.798772 -18.797152 -18.780473 -18.778074 -18.777482 -18.771569 -14.103850 -14.062172 -14.023698 -10.061477 -10.041187 -10.036327 -10.015252 -10.008080 -10.003814 -10.001695 -9.992046 -9.954417 -6.525512 -6.524534 -6.524018 -4.742393 -4.741644 -4.741494 -4.741268 -4.741002 -4.740615 -4.740285 -4.740237 -4.739599 -1.028833 -1.024943 -1.014838 -1.004524 -0.995772 -0.992281 -0.967098 -0.963319 -0.952964 -0.949019 -0.936858 -0.931001 -0.917565 -0.910959 -0.909711 -0.901727 -0.846094 -0.765966 -0.758851 -0.729575 -0.678971 -0.652147 -0.642873 -0.631002 -0.620639 -0.600985 -0.582872 -0.576014 -0.553751 -0.545204 -0.535538 -0.524572 -0.520537 -0.518180 -0.515809 -0.505750 -0.496138 -0.492912 -0.479752 -0.471386 -0.450430 -0.447739 -0.439006 -0.434965 -0.428105 -0.425548 -0.421128 -0.419263 -0.411164 -0.401661 -0.396328 -0.388407 -0.382539 -0.376833 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0.442950 0.452163 0.466880 0.482503 0.485452 0.495806 0.502092 0.518177 0.523085 0.529637 0.531550 0.535249 0.555624 0.562425 0.575234 0.582615 0.594583 0.598985 0.601428 0.606911 0.610784 0.616859 0.626901 0.637243 0.641854 0.652425 0.657158 0.660871 0.671571 0.676358 0.681955 0.693060 0.701999 0.722682 0.730433 0.739360 0.746514 0.751950 0.764405 0.768820 0.778577 0.784606 0.789508 0.800766 0.807101 0.818061 0.822332 0.828813 0.837373 0.839439 0.847908 0.867495 0.872371 0.886839 0.891616 0.904401 0.910728 0.921804 0.925771 0.934936 0.948765 0.951602 0.967919 0.974852 0.982238 0.991960 1.010644 1.023642 1.031874 1.042880 1.050801 1.060036 1.079500 1.080632 1.093164 1.113511 1.131880 1.148475 1.171256 1.203037 1.211862 1.227420 1.239427 1.271092 1.296225 1.313790 1.340129 1.354053 1.397239 1.415522 1.442354 1.472489 1.497138 1.509685 1.535777 1.547155 1.645300 1.655142 1.679125 1.722525 1.761691 1.775912 1.823817 4.535542 4.554560 4.569040 4.583007 4.601338 4.643985 4.669024 4.675631 4.688703 6.061129 6.092441 6.168878 22.288350 22.385491 22.416584 22.470115 22.490405 22.515375 22.587676 22.602867 22.647350 31.426937 31.444312 31.516745 41.352186 41.362183 41.382135 41.404788 41.424631 41.450346 41.455109 41.481433 41.496772 41.512143 41.517779 41.526548 41.545842 41.548486 166.385380 166.430844 166.513724 106.133921 106.134173 106.134083 29.117282 29.117159 29.116772 29.117821 29.116527 29.117679 29.117191 29.116766 29.117314 29.116137 29.118089 29.118339 29.119228 29.117223 22.044365 22.045584 22.044879 15.958761 15.958383 15.958130 15.958489 15.957922 15.957296 15.955536 15.957253 15.954131 15.612004 15.611770 15.612134 14.679844 14.680309 14.678878 14.674566 14.678305 14.677383 14.677881 14.681177 14.675597 2.296198 2.360019 2.494495 2.390689 2.421108 2.599147 2.712185 2.609289 2.793506 2.802835 2.836885 2.197268 2.847717 2.837673 2.135591 2.913293 2.058750 1.751057 1.849037 1.832469 1.913784 2.221553 1.787838 1.951057 2.205966 1.698279 1.658188 2.197572 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 45 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|45 H 1S|2S 0.74227 1.22729 0.95423 1.02741 1.05137 0.19219 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0.75216 0.56294 0.74613 0.80795 0.97302 -0.01441 0.06044 0.13843 1.17439 0.81406 0.74495 0.68713 0.95543 0.80312 0.83764 0.17035 0.07052 0.09849 1.17443 0.81414 0.77360 0.44973 0.99316 0.84146 0.74338 0.05383 0.05773 0.18716 1.17447 0.81432 0.79160 0.21442 0.86287 0.84742 0.79186 0.14841 0.05662 0.16599 1.17423 0.81427 0.74167 0.51558 0.89337 0.92468 0.84869 0.01423 0.14019 0.26588 1.17448 0.81420 0.78428 0.27328 0.87299 0.89964 0.75827 0.00923 0.04503 0.17537 0.51535 0.20744 0.51288 0.21790 0.50628 0.21731 0.50747 0.21929 0.50831 0.23923 0.50381 0.20772 0.42519 0.12691 0.42853 0.15657 0.50470 0.18173 0.50920 0.24805 0.46397 0.12526 0.48306 0.16652 0.49116 0.17907 0.42921 0.12990 0.40321 0.13571 0.46413 0.12311 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 45 P P P O O O O O O O O O O O O O O N N N 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 1.484590 1.456103 1.440855 -0.308171 -0.581411 -0.517339 -0.508554 -0.345067 -0.821229 -0.669433 -0.535853 -0.749563 -0.664840 -0.554775 -0.704731 -0.630913 -0.665584 -0.228786 -0.033909 -0.612893 -0.121127 -0.152292 0.030434 -0.015085 -0.356071 -0.088630 0.132011 -0.332778 0.193225 0.277216 0.269218 0.276414 0.273242 0.252455 0.288471 0.447901 0.414903 0.313565 0.242753 0.410773 0.350421 0.329768 0.440884 0.461079 0.412754 0.00000 -4.46192346e+00 -1.31736163e+00 1.70542519e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.3411 -3.3484 4.3348 12.5945 -175.3579 -210.9594 -196.9154 33.9505 3.5496 -15.3014 19.0530 -16.5485 -2.5045 33.9505 3.5496 -15.3014 -928.6484 -26.2409 8.5905 -164.2957 -153.6949 61.9186 -133.1020 -0.1337 53.6923 -45.0199 -14979.2488 -5027.7074 -691.7507 2032.2075 -203.7188 205.4731 -311.5617 -30.7200 -22.3551 -3782.2283 -3368.5445 -950.2177 -108.3200 137.7572 -35.8237 0 -2591.6906485 5.832E-9 4.352E-5 14.1654388,-12.3034072,-1.8620316,25.2413947,2.6390688,-11.3761943 C01[X(C9H16N3O14P3)] -4.4619235 -1.3173616 1.7054252 @ 0.000138571 0.000044970 -0.000141060 -0.000091460 -0.000088853 0.000057471 -0.000035173 0.000081533 -0.000034901 0.000021346 -0.000018425 0.000003028 0.000054650 0.000021837 0.000000366 -0.000012251 -0.000026396 0.000005205 -0.000040795 0.000060673 -0.000034109 -0.000007879 -0.000026930 -0.000014136 -0.000054941 -0.000065766 0.000138196 -0.000045291 -0.000022020 0.000068814 0.000020006 -0.000008380 -0.000033420 0.000064500 0.000013154 -0.000098638 0.000021707 0.000080689 -0.000040935 0.000029963 0.000031046 -0.000015787 0.000066312 -0.000125410 -0.000124328 0.000034085 0.000012394 0.000030225 -0.000059851 0.000007723 0.000090475 -0.000003271 -0.000007768 0.000002799 -0.000006614 -0.000015785 -0.000007192 0.000005990 0.000003994 0.000002589 0.000038870 0.000025445 -0.000030874 -0.000004370 0.000024544 -0.000016092 -0.000012827 -0.000005938 0.000004465 -0.000011126 0.000027336 -0.000001937 -0.000046776 -0.000013439 0.000143765 -0.000000059 -0.000006958 -0.000014577 0.000009130 0.000031880 0.000027055 0.000006183 -0.000005282 0.000000862 -0.000002608 0.000018759 -0.000007350 0.000004775 0.000000100 -0.000001864 0.000003293 -0.000004680 0.000001253 0.000000009 -0.000004222 0.000006275 0.000001328 -0.000004258 -0.000001274 0.000005964 -0.000004606 -0.000008110 0.000005564 0.000005382 -0.000010276 0.000038844 -0.000021350 -0.000000336 0.000014955 0.000012714 -0.000001112 -0.000002849 0.000001767 0.000003127 -0.000001403 0.000000297 -0.000006772 0.000021872 -0.000006505 -0.000003935 -0.000002699 -0.000003898 -0.000004732 -0.000002044 -0.000000743 -0.000006438 -0.000010720 -0.000063011 0.000009765 -0.000138143 0.000055461 0.000039385 -0.000014767 -0.000011073 0.000025065 467.0292829999999 AuxInfo=1/0/N:28,26,25,23,29,21,22,24,27,20,19,18,5,6,8,15,16,17,10,11,13,14,7,4,12,9,3,1,2/E:(16,17)/CRV:1.3,2.3,5.3,9.3,11.2,15.1,18.1,20.1,22.1,27.4,28.4,29.4/rA:45P4P4P4OOOOO1OOO1OOO1OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1;;s1s2;s1;s1;s2s3;s2;s2;s3;s3;s3;;;;s5;s6s21;s4s21;s4s18s22;s7s23;s18;s8s18s19;s26;s19s20s28;s21;s22;s23;s24;s25;s25;s5;s6;s26;s28;s10;s20;s20;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2150 CBGUSER 000006176 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C9H16N3O14P3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 467.0292829999999 0 1 AuxInfo=1/0/N:28,26,25,23,29,21,22,24,27,20,19,18,5,6,8,15,16,17,10,11,13,14,7,4,12,9,3,1,2/E:(16,17)/CRV:1.3,2.3,5.3,9.3,11.2,15.1,18.1,20.1,22.1,27.4,28.4,29.4/rA:45P4P4P4OOOOO1OOO1OOO1OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1;;s1s2;s1;s1;s2s3;s2;s2;s3;s3;s3;;;;s5;s6s21;s4s21;s4s18s22;s7s23;s18;s8s18s19;s26;s19s20s28;s21;s22;s23;s24;s25;s25;s5;s6;s26;s28;s10;s20;s20;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12079.inp" -scrdir="/scratch/" chk=000006176-Freq.chk nprocshared=12 mem=21GB #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 000006176 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 31 31 31 16 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 14 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 30.9737634 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000142 0.000045 0.049256 0.012603 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.639750e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3695.5872329768 346 796 346 124 124 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 45 45 45 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 0 467.0292829999999 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10.156747 4.796099 6.647343 4.661440 7.747868 2.340763 10.295221 9.425448 10.124127 9.815667 10.691342 12.377227 9.038555 11.498847 10.630182 2.415517 0.000000 10.439691 12.442207 12.091293 6.271008 8.724412 6.888728 8.972216 4.658181 11.597007 10.285121 11.056573 11.525262 12.279648 13.926840 11.074525 13.443407 12.564700 4.108477 2.317514 0.000000 5.282027 5.467744 4.386002 2.428778 1.467805 2.423297 3.819242 4.387896 5.347086 5.639918 6.528866 4.066485 5.636616 6.801209 3.365647 5.657466 5.208165 3.767034 5.892754 7.786394 0.000000 6.419753 6.990882 5.859344 2.386761 2.434081 1.447711 4.822690 2.900838 6.745372 6.654873 7.569776 5.632712 7.048292 8.355486 4.680667 7.101301 6.596338 2.565995 4.424477 6.424210 1.567197 0.000000 4.006448 4.866176 4.630205 1.492414 2.493202 3.558598 2.394733 4.920604 4.444239 4.544326 5.121174 3.897248 4.848347 6.353658 4.116867 6.093058 5.146585 3.651332 6.029998 7.678882 1.559457 2.482174 0.000000 6.050261 7.190603 6.542061 1.456512 3.301353 2.505771 4.358637 2.716360 6.744990 6.406705 6.962775 6.131546 7.002181 8.681454 5.629937 7.978103 6.996540 1.478545 3.735764 5.580804 2.447402 1.561067 2.345419 0.000000 2.777218 3.995201 4.563197 2.450598 3.560090 4.899823 1.489830 6.283711 3.204425 3.090789 4.133317 3.298644 4.350134 5.412932 4.428647 5.858815 5.199723 4.744677 7.141593 8.537942 2.596840 3.714075 1.518463 3.660404 0.000000 6.805468 8.793896 8.729165 2.684749 5.727623 4.665361 5.306990 3.608158 7.924383 6.762222 7.532088 7.980228 8.689269 10.280678 7.934188 10.129353 9.199769 1.381286 2.811935 3.676169 4.605165 3.651491 4.148184 2.502837 4.896610 0.000000 8.383393 9.672487 8.813114 3.724298 5.287530 3.358093 6.718568 1.282675 9.186299 8.557630 9.212367 8.542227 9.464147 11.147609 7.689696 10.163539 9.287763 1.450375 1.366806 3.585544 4.596831 3.130160 4.818474 2.489311 6.037556 2.469324 0.000000 8.006101 10.141026 10.099219 4.064942 7.016418 5.685139 6.583883 4.113243 9.205497 7.848513 8.647170 9.346497 10.033619 11.619574 9.260078 11.481314 10.571840 2.395977 2.461957 2.451105 5.912571 4.818505 5.528470 3.764595 6.224976 1.381467 2.833313 0.000000 9.215908 11.107450 10.724090 4.928040 7.378313 5.637711 7.699732 3.561818 10.313648 9.133545 9.891720 10.170193 10.947599 12.594978 9.725668 12.088046 11.199471 2.739127 1.358891 1.369888 6.433755 5.098239 6.319711 4.213151 7.224898 2.412685 2.365808 1.445853 0.000000 5.336886 5.343132 4.282486 3.136761 2.099992 3.082613 4.094701 5.117932 5.195456 5.436433 6.737747 3.825883 5.838325 6.526304 3.241625 5.298319 5.390154 4.461940 6.514363 8.309528 1.102730 2.231350 2.235932 3.319781 2.667695 5.167611 5.288562 6.426310 6.991485 0.000000 6.803463 7.526761 6.500623 2.858438 3.292614 2.128226 5.291627 3.129885 7.144429 6.761127 8.040874 6.138414 7.780302 8.824304 5.284342 7.591977 7.405017 2.674712 4.280980 6.114303 2.222374 1.105131 3.133684 2.202341 4.062435 3.564532 3.169438 4.586774 4.854303 2.406802 0.000000 4.041034 4.617458 4.319775 2.129403 2.461944 3.837533 2.475865 5.206344 4.432410 4.963346 4.927381 3.806681 4.239787 6.156506 3.988593 5.930622 4.506673 4.155364 6.467988 8.187146 2.179106 3.092586 1.107356 2.773999 2.159938 4.733450 5.224649 6.100076 6.830574 3.010433 3.958080 0.000000 6.375952 7.316544 6.513943 2.133336 3.272153 2.560552 4.673284 2.684505 7.042347 6.990170 7.133618 6.315432 6.884370 8.834336 5.645243 8.037371 6.743520 2.113447 3.999311 5.951874 2.892568 2.187398 2.736067 1.112506 4.189674 3.192201 2.740001 4.343671 4.627267 3.929206 3.074417 2.714605 0.000000 3.147415 4.772077 5.446382 2.581969 4.254528 5.201069 2.124097 6.362438 3.737118 2.849236 4.533312 4.098083 5.319070 6.066317 5.200721 6.588699 6.223308 4.627626 6.938549 8.135721 3.026908 3.859620 2.185801 3.817708 1.103779 4.563793 5.959385 5.799536 6.879100 2.873918 3.912744 3.073093 4.576186 0.000000 2.919555 3.203977 3.668471 3.398660 3.430432 5.164642 2.134028 6.902972 2.692469 3.258723 4.386027 2.290736 3.858585 4.524220 3.674723 4.834144 4.493523 5.611220 7.978166 9.484259 2.745197 4.141994 2.161109 4.419780 1.106580 5.890946 6.810448 7.225047 8.158737 2.533372 4.487408 2.613289 4.885429 1.818000 0.000000 6.839641 6.421478 4.489204 3.843983 1.027688 1.650406 5.377658 4.060885 6.731002 7.457994 7.932882 4.929228 6.294806 7.673190 3.150688 5.716403 5.087445 4.477303 6.138024 8.326122 1.986172 2.233310 3.144739 3.204511 4.389598 5.662085 4.784083 6.856843 7.018906 2.672111 3.121073 3.125583 3.052709 4.981653 4.381358 0.000000 8.182061 8.563241 6.999205 3.905572 3.374913 1.029624 6.526389 1.603866 8.508404 8.564634 9.195197 7.166046 8.393319 9.923644 5.660317 8.218267 7.553484 2.999100 3.846702 6.136173 3.276764 1.982298 4.181363 2.544371 5.578430 4.367019 2.605257 5.212272 4.949622 3.982496 2.485497 4.429382 2.484279 5.809146 5.981009 2.563774 0.000000 5.825231 8.025114 8.280950 2.219006 5.624244 5.025795 4.415463 4.444452 7.033368 5.737496 6.532798 7.357367 7.967451 9.498870 7.655474 9.684123 8.736986 2.102315 3.900396 4.619314 4.412576 3.817296 3.658887 2.659700 4.143460 1.091394 3.429428 2.185061 3.438192 4.911718 3.785089 4.282262 3.406142 3.753633 5.195796 5.755026 4.929449 0.000000 8.143980 10.540020 10.769487 4.687663 7.867404 6.693333 6.870470 5.204408 9.462041 7.856154 8.689801 9.875397 10.469490 11.995362 10.028005 12.143648 11.234785 3.387196 3.450959 2.748269 6.689062 5.725568 6.153975 4.650428 6.645249 2.150901 3.924361 1.091186 2.229979 7.135002 5.445470 6.746829 5.255740 6.117158 7.681065 7.793949 6.273163 2.540666 0.000000 2.320521 4.388241 6.745764 5.959576 7.330078 8.790909 3.536983 10.001021 2.742254 0.991050 3.208776 4.968376 5.317873 5.045891 7.316091 7.485400 7.276776 8.095104 10.366340 11.185638 6.445931 7.522203 5.440571 7.358295 3.949189 7.704011 9.505697 8.759461 10.055660 6.140558 7.587938 5.842823 7.950254 3.700696 3.925302 8.247326 9.454549 6.678465 8.724320 0.000000 11.267609 13.123353 12.576234 6.943922 9.102153 7.091939 9.749051 4.706919 12.363606 11.161086 11.908556 12.128864 12.931317 14.609505 11.477290 13.909650 13.047256 4.655823 2.469202 1.019662 8.268841 6.822027 8.297390 6.088796 9.255727 4.466960 3.834623 3.361521 2.055306 8.808973 6.523315 8.768562 6.368700 8.901126 10.162088 8.601203 6.249574 5.474527 3.759982 12.070551 0.000000 10.615157 12.822245 12.682575 6.719418 9.425503 7.716160 9.241601 5.586511 11.864773 10.367709 11.164733 11.998554 12.686622 14.297529 11.737724 14.039748 13.153984 4.743832 3.260701 1.016662 8.403430 7.123956 8.169906 6.213588 8.895935 4.042725 4.445283 2.681254 2.094989 8.886072 6.776033 8.706244 6.639433 8.417541 9.880971 9.102702 7.019633 4.836987 2.554537 11.238674 1.763638 0.000000 4.398115 2.264140 2.809335 6.270751 5.008580 7.322787 4.385331 9.204588 3.515490 5.845325 4.790770 2.754556 1.025422 3.234263 4.105161 4.043036 1.781673 8.413562 10.697296 12.424460 5.546489 6.946280 4.970405 7.007559 4.737583 8.913226 9.421744 10.273524 11.076606 5.802647 7.750542 4.258560 6.783548 5.774020 4.191734 5.884681 8.117313 8.291734 10.800873 6.211351 13.010918 12.903778 0.000000 5.926353 4.690214 2.427085 4.575652 1.344360 3.633247 4.854178 6.069955 5.332912 6.620009 7.103834 3.077467 4.811586 5.757985 1.094554 3.630804 3.343156 5.993705 7.970166 10.025911 2.417619 3.657918 3.277968 4.578743 3.897053 6.938043 6.615573 8.253022 8.677154 2.545993 4.358151 3.163852 4.569248 4.670021 3.378545 2.111069 4.618078 6.725314 9.055965 7.243753 10.417487 10.705838 4.350905 0.000000 6.755321 3.677501 2.294966 8.231796 5.805504 8.121264 6.826834 10.558357 5.180335 7.455688 7.718041 3.112325 4.432907 3.282981 3.480213 0.993265 2.975450 10.163113 12.329387 14.231939 6.467432 7.953923 6.741235 8.741246 6.367698 10.837535 10.996625 12.201275 12.871270 6.120698 8.456020 6.524729 8.785145 7.107660 5.326085 6.608135 9.121293 10.326387 12.819347 7.535365 14.731214 14.797155 3.990681 4.508962 0.000000 C9H16N3O14P3 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 0 467.0292829999999 AuxInfo=1/0/N:28,26,25,23,29,21,22,24,27,20,19,18,5,6,8,15,16,17,10,11,13,14,7,4,12,9,3,1,2/E:(16,17)/CRV:1.3,2.3,5.3,9.3,11.2,15.1,18.1,20.1,22.1,27.4,28.4,29.4/rA:45P4P4P4OOOOO1OOO1OOO1OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1;;s1s2;s1;s1;s2s3;s2;s2;s3;s3;s3;;;;s5;s6s21;s4s21;s4s18s22;s7s23;s18;s8s18s19;s26;s19s20s28;s21;s22;s23;s24;s25;s25;s5;s6;s26;s28;s10;s20;s20;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2270928 0.0668844 0.0541741 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= 23871 NPrTT= 119970 LenC2= 17648 LenP2D= 51439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 1.23D-03 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 321 321 321 321 322 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2590.42730696163 -2589.25655885011 1.170748111517 -2590.46112683261 -1.204567982494 -2588.53009707136 1.931029761248 -2591.60794694874 -3.077849877382 -2591.55181502072 0.056131928023 -2591.57601586014 -0.024200839419 -2591.68761757400 -0.111601713866 -2591.68987153859 -0.002253964593 -2591.69017046521 -0.000298926614 -2591.69019612335 -0.000025658139 -2591.69064294506 -0.000446821708 -2591.69062385947 0.000019085586 -2591.69064499740 -0.000021137932 -2591.69064521428 -0.000000216878 -2591.69064546245 -0.000000248171 -2591.69064548608 -0.000000023630 -2591.69064548821 -0.000000002134 -2591.69064548829 -0.000000000071 -2591.69064548844 -0.000000000153 -2591.69064549 20 2.581830454056e+03 -1.350531685431e+04 4.636208521787e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1823165864. IVT= 384580 IEndB= 384580 NGot= 2818572288 MDV= 1016297213 LenX= 1016297213 LenY= 1016177056 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= 60031 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 2818571488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1822794996. 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= 60031 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.75D-14 1.00D-09 XBig12= 5.07D+02 1.01D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.75D-14 1.00D-09 XBig12= 2.08D+02 2.70D+00. 135 vectors produced by pass 2 Test12= 2.75D-14 1.00D-09 XBig12= 8.84D-01 1.05D-01. 135 vectors produced by pass 3 Test12= 2.75D-14 1.00D-09 XBig12= 8.41D-04 2.10D-03. 124 vectors produced by pass 4 Test12= 2.75D-14 1.00D-09 XBig12= 3.16D-07 4.18D-05. 21 vectors produced by pass 5 Test12= 2.75D-14 1.00D-09 XBig12= 2.40D-11 2.50D-07. 3 vectors produced by pass 6 Test12= 2.75D-14 1.00D-09 XBig12= 4.88D-15 5.69D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 688 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.923 -21.202 255.285 3.074 -3.061 154.051 529.641 -44.281 480.391 9.051 -0.884 327.296 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6256.800S 2017-04-14T17:33:16.000+02:00 -76.55815 -76.55703 -76.55677 -18.83200 -18.82941 -18.82860 -18.82677 -18.82610 -18.82482 -18.82098 -18.80611 -18.79877 -18.79715 -18.78047 -18.77807 -18.77748 -18.77157 -14.10385 -14.06217 -14.02370 -10.06148 -10.04119 -10.03633 -10.01525 -10.00808 -10.00382 -10.00170 -9.99205 -9.95442 -6.52551 -6.52453 -6.52402 -4.74239 -4.74164 -4.74149 -4.74127 -4.74100 -4.74061 -4.74028 -4.74023 -4.73960 -1.02883 -1.02494 -1.01484 -1.00452 -0.99577 -0.99228 -0.96710 -0.96332 -0.95296 -0.94902 -0.93686 -0.93100 -0.91756 -0.91096 -0.90971 -0.90173 -0.84610 -0.76597 -0.75885 -0.72957 -0.67897 -0.65215 -0.64287 -0.63100 -0.62064 -0.60098 -0.58287 -0.57601 -0.55375 -0.54520 -0.53554 -0.52457 -0.52054 -0.51818 -0.51581 -0.50575 -0.49614 -0.49291 -0.47975 -0.47139 -0.45043 -0.44774 -0.43901 -0.43496 -0.42810 -0.42555 -0.42113 -0.41926 -0.41116 -0.40166 -0.39633 -0.38841 -0.38254 -0.37683 -0.36798 -0.36471 -0.36114 -0.35672 -0.34868 -0.34734 -0.33954 -0.33450 -0.33027 -0.32507 -0.31963 -0.31505 -0.30935 -0.30140 -0.29944 -0.29666 -0.29275 -0.27872 -0.27623 -0.27548 -0.27174 -0.26984 -0.26897 -0.26720 -0.26401 -0.25747 -0.25149 -0.25017 -0.24244 -0.12076 -0.10409 -0.08227 -0.06964 -0.05332 -0.02596 -0.02467 -0.02197 -0.01698 0.00698 0.01171 0.01961 0.02454 0.02877 0.03455 0.03660 0.04569 0.04945 0.05453 0.06228 0.06446 0.06982 0.07542 0.08222 0.09226 0.09805 0.09913 0.10459 0.10938 0.11345 0.11415 0.11832 0.13370 0.14156 0.14826 0.15348 0.15688 0.16728 0.17724 0.17801 0.19088 0.19889 0.21111 0.21617 0.22169 0.22752 0.23648 0.25683 0.25905 0.26328 0.27773 0.27866 0.29023 0.29615 0.30294 0.31061 0.31456 0.31890 0.32586 0.33424 0.33762 0.34206 0.35062 0.35201 0.36337 0.36654 0.36854 0.37508 0.37986 0.38407 0.38581 0.39584 0.40250 0.40906 0.41209 0.42233 0.43188 0.43869 0.44294 0.45217 0.46688 0.48250 0.48545 0.49580 0.50209 0.51817 0.52307 0.52963 0.53155 0.53525 0.55562 0.56242 0.57523 0.58261 0.59458 0.59898 0.60143 0.60691 0.61079 0.61686 0.62690 0.63724 0.64186 0.65244 0.65716 0.66087 0.67157 0.67635 0.68195 0.69305 0.70200 0.72268 0.73043 0.73936 0.74652 0.75195 0.76441 0.76881 0.77857 0.78461 0.78951 0.80077 0.80711 0.81807 0.82233 0.82882 0.83738 0.83944 0.84791 0.86750 0.87237 0.88684 0.89162 0.90440 0.91073 0.92180 0.92578 0.93493 0.94878 0.95160 0.96791 0.97486 0.98224 0.99196 1.01064 1.02364 1.03187 1.04288 1.05080 1.06003 1.07950 1.08063 1.09316 1.11351 1.13188 1.14847 1.17126 1.20304 1.21186 1.22742 1.23943 1.27109 1.29623 1.31379 1.34013 1.35405 1.39724 1.41553 1.44235 1.47248 1.49713 1.50968 1.53577 1.54715 1.64529 1.65513 1.67913 1.72253 1.76169 1.77590 1.82381 4.53554 4.55456 4.56904 4.58301 4.60134 4.64399 4.66902 4.67563 4.68871 6.06113 6.09244 6.16888 22.28835 22.38549 22.41658 22.47011 22.49040 22.51538 22.58768 22.60287 22.64735 31.42693 31.44431 31.51674 41.35219 41.36218 41.38214 41.40479 41.42463 41.45035 41.45511 41.48143 41.49677 41.51214 41.51778 41.52655 41.54584 41.54849 166.38538 166.43085 166.51373 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 45 P P P O O O O O O O O O O O O O O N N N 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 1.484521 1.456210 1.440876 -0.308147 -0.581412 -0.517335 -0.508565 -0.345056 -0.821203 -0.669400 -0.535846 -0.749599 -0.664847 -0.554827 -0.704736 -0.630912 -0.665606 -0.228721 -0.033884 -0.612882 -0.121089 -0.152302 0.030332 -0.015105 -0.356012 -0.088678 0.131951 -0.332736 0.193186 0.277207 0.269215 0.276442 0.273240 0.252457 0.288465 0.447897 0.414905 0.313571 0.242750 0.410774 0.350424 0.329769 0.440878 0.461071 0.412760 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 25 26 27 28 29 P P P O O O O O O O O O O O O O O N N N C C C C C C C C C 1.484521 1.456210 1.440876 -0.308147 -0.133515 -0.102430 -0.508565 -0.345056 -0.821203 -0.258627 -0.535846 -0.749599 -0.223969 -0.554827 -0.243665 -0.218152 -0.665606 -0.228721 -0.033884 0.067310 0.156119 0.116913 0.306774 0.258134 0.184911 0.224893 0.131951 -0.089986 0.193186 0.00000 -4.41193394e+00 1.44552048e+00 -1.73111477e+00 3.27922773e+02 -2.12015145e+01 2.55284855e+02 3.07389854e+00 -3.06105433e+00 1.54050620e+02 -4.8255 0.0008 0.0009 0.0013 2.5551 4.0397 11.4225 21.7391 32.8083 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9149 21.6289 32.7850 40.0148 44.3970 53.2118 58.8802 66.5477 71.7763 76.9176 87.0860 105.6192 132.4371 149.6004 157.7529 164.4009 175.8122 180.0417 195.4343 202.5593 213.3086 226.1234 241.4958 246.7084 252.3466 266.1952 269.9984 285.1494 304.4164 322.0911 331.4589 337.1315 342.8287 355.0191 364.1408 367.6846 376.3983 386.3051 411.0824 416.8768 423.3018 434.0726 475.7295 489.2163 521.6637 523.8492 537.9188 553.1027 572.8479 581.7813 591.0616 604.5254 616.5679 655.0348 687.1845 696.3789 704.8165 719.4197 730.7116 745.1474 747.6334 749.5547 769.9817 790.1435 805.2333 835.0125 850.1120 862.0381 874.5251 888.5971 901.7628 936.6156 952.9133 969.0742 994.6721 999.5343 1013.5079 1022.4555 1025.4505 1026.1875 1040.0163 1051.8692 1065.1041 1075.1475 1083.8591 1092.8085 1098.6730 1129.1776 1188.1158 1200.1068 1211.6381 1221.7171 1227.9507 1232.8950 1238.7096 1255.1697 1262.5288 1274.5743 1311.7400 1317.6642 1342.5471 1350.0048 1354.5603 1371.5185 1391.8217 1402.4878 1446.1013 1462.7178 1478.4626 1504.8001 1581.1957 1630.8552 1643.7328 2028.8406 2901.6110 2959.5915 2993.0055 3000.5218 3020.3790 3023.6389 3034.7458 3057.6534 3084.3458 3183.5713 3205.5352 3536.9426 3569.9678 3598.0200 3692.5716 7.7782 8.6715 7.6486 9.6322 8.4835 8.2495 9.3799 5.8686 7.8513 9.5180 9.4665 5.2799 2.4537 4.6554 3.7713 6.2469 7.4166 5.2726 6.4805 6.2873 4.6231 6.4016 6.4683 7.6559 3.9271 8.3271 2.9098 7.2861 4.9223 5.1557 4.1949 5.5413 6.6392 4.1027 6.1005 8.9347 6.6325 6.4551 6.4998 9.7261 9.4396 3.2713 1.1432 5.0229 4.0872 12.8977 5.4123 6.8388 12.3076 9.9577 1.2403 5.8931 6.2093 11.1912 7.7417 3.2438 5.2072 5.9215 5.1316 6.2156 2.4988 6.2919 2.9193 1.7048 1.1349 3.7162 8.3680 3.0342 3.1310 3.9953 1.4965 3.1769 6.4178 1.3426 5.0622 4.4590 3.3325 1.2949 2.6824 4.4850 2.3944 3.1216 2.3983 3.3131 5.3136 1.9937 14.6584 2.3575 1.4721 1.5867 1.1190 1.1406 1.1977 2.6423 1.3785 1.2695 1.2104 1.5545 1.2800 1.4171 1.4696 1.1603 1.5446 1.4907 1.6744 1.4291 1.1662 1.0767 4.7653 3.7521 2.7464 1.7227 5.8371 1.0988 1.0666 1.0838 1.0677 1.0594 1.0850 1.0673 1.0849 1.0888 1.1064 1.0901 1.1002 1.0458 1.0664 1.0664 1.1045 0.0005 0.0024 0.0048 0.0091 0.0099 0.0138 0.0192 0.0153 0.0238 0.0332 0.0423 0.0347 0.0254 0.0614 0.0553 0.0995 0.1351 0.1007 0.1458 0.1520 0.1239 0.1929 0.2223 0.2745 0.1473 0.3477 0.1250 0.3491 0.2688 0.3151 0.2715 0.3711 0.4597 0.3047 0.4766 0.7117 0.5536 0.5676 0.6472 0.9959 0.9966 0.3632 0.1524 0.7083 0.6553 2.0853 0.9227 1.2327 2.3796 1.9858 0.2553 1.2689 1.3908 2.8291 2.1539 0.9268 1.5241 1.8057 1.6143 2.0334 0.8229 2.0827 1.0197 0.6271 0.4336 1.5266 3.5631 1.3285 1.4108 1.8587 0.7170 1.6420 3.4336 0.7428 2.9509 2.6247 2.0169 0.7976 1.6619 2.7827 1.5259 2.0349 1.6030 2.2564 3.6777 1.4028 10.4249 1.7711 1.2244 1.3465 0.9679 1.0030 1.0640 2.3664 1.2462 1.1784 1.1368 1.4879 1.2976 1.4497 1.5607 1.2459 1.6698 1.6521 1.9111 1.6562 1.4368 1.3573 6.1370 5.0060 4.0457 2.6996 9.2921 2.6649 5.2912 5.5932 5.6350 5.6194 5.8318 5.7489 5.8867 5.9978 6.2013 6.5094 6.6608 7.7083 8.0074 8.1341 8.8731 0.7365 1.8315 1.8313 0.7530 1.1184 6.3976 9.3108 0.0236 7.1149 1.6470 1.9058 11.0309 42.8909 13.0570 6.2553 27.3317 11.7540 29.7258 8.2418 3.1487 22.0717 16.0318 9.9736 11.5653 29.2076 2.3292 42.5408 4.0881 57.8935 15.3510 82.4002 112.5584 4.8606 34.8999 50.7419 18.8239 101.3200 7.0840 55.4779 119.0393 31.3013 8.1931 116.5477 44.0790 6.8965 29.1509 3.1888 18.0222 36.1293 9.3613 169.5230 11.7221 38.0960 349.9798 75.5338 2.8387 98.9847 269.0402 100.0965 6.5104 162.3741 28.3622 200.8914 73.3253 95.2950 36.7528 253.5537 299.9334 42.9167 48.9800 85.4965 8.5634 178.9515 5.3357 226.3484 159.8142 19.9817 147.4503 30.3705 48.0084 6.8781 78.6685 240.0490 62.9875 211.0381 68.3133 157.4725 16.7499 67.1166 2.1729 135.3758 13.2160 137.3382 102.0347 23.3127 29.9534 37.3657 102.6647 33.4598 5.7141 45.4117 178.0885 12.2286 101.5856 519.9039 4.4544 511.0626 19.1674 37.4903 90.7740 95.8274 111.6384 891.0078 4960.1160 1190.4497 13.0208 113.1093 20.7639 19.1274 396.7525 30.0010 19.1972 3.8922 2.1914 7.1742 153.2342 90.2467 97.9903 47.1463 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 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 -0.02 0.01 -0.09 -0.03 0.00 0.08 -0.02 0.00 0.05 0.04 -0.03 -0.01 -0.01 -0.04 -0.14 -0.01 -0.01 -0.22 -0.02 0.02 -0.11 0.02 -0.03 -0.10 0.01 0.00 0.00 0.04 -0.05 -0.13 -0.07 0.06 -0.12 0.01 0.00 0.02 -0.16 0.02 0.06 0.01 -0.02 0.20 0.02 -0.01 -0.05 0.06 0.01 0.13 -0.13 0.02 0.07 0.04 -0.01 0.02 0.03 0.01 0.07 0.04 0.05 0.24 0.01 0.00 -0.12 0.01 0.02 -0.12 0.04 -0.03 -0.08 0.04 -0.04 -0.05 0.00 0.00 -0.09 0.04 0.01 0.12 0.03 -0.01 -0.01 0.04 0.03 0.19 0.04 0.03 0.17 0.02 0.01 -0.12 0.01 0.10 -0.11 0.08 -0.05 -0.10 0.06 -0.10 -0.07 -0.02 -0.02 -0.09 0.01 0.02 -0.10 -0.02 -0.04 -0.19 0.00 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