Gaussian 09 GINC-KIMIK2033 CBGUSER 000148966 EM64L-G09RevD.01 22-Jul-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 334.17309999999975 0 1 AuxInfo=1/0/N:25,24,23,22,21,19,17,20,18,16,10,11,12,13,15,14,9,3,4,5,6,7,8,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,22.1/rA:42OOOOOOO1ONCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s8;s3;s4s10;s5s10;s1s11;s1s2s12;s6s7s13;s9;s16;s17;s16;s18;s19s20;s18;s20;s22;s23s24;s10;s11;s12;s13;s14;s3;s4;s5;s17;s6;s19;s21;s22;s8;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1807.inp" -scrdir="/scratch/" chk=000148966.chk nprocshared=4 mem=7GB #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 000148966 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 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 10 10 10 11 11 12 12 13 13 14 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 13 14 9 14 10 31 11 32 12 33 15 35 15 9 39 16 11 12 26 13 27 14 28 15 29 30 17 19 18 34 20 22 21 36 21 23 37 24 38 25 40 25 41 42 1.423 1.4254 1.3949 1.4272 1.4284 0.9726 1.4266 0.9725 1.4274 0.9726 1.3554 0.981 1.2221 1.3895 0.9723 1.4176 1.529 1.5291 1.0971 1.5236 1.097 1.5289 1.0971 1.4944 1.0972 1.0972 1.3918 1.3884 1.4044 1.0888 1.4153 1.4044 1.3952 1.0868 1.4045 1.4044 1.088 1.3952 1.088 1.3952 1.0881 1.3918 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 10 11 12 15 9 2 2 8 3 3 3 11 11 12 4 4 4 10 10 13 5 5 5 10 10 14 1 1 1 11 11 15 1 1 1 2 2 12 6 6 7 9 9 17 16 16 18 17 17 20 16 16 21 18 18 21 19 19 20 18 18 24 20 20 25 22 22 25 23 23 24 1 2 3 4 5 6 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 14 14 31 32 33 35 39 8 16 16 11 12 26 12 26 26 10 13 27 13 27 27 10 14 28 14 28 28 11 15 29 15 29 29 2 12 30 12 30 30 7 13 13 17 19 19 18 34 34 20 22 22 21 36 36 21 23 23 20 37 37 24 38 38 25 40 40 25 41 41 24 42 42 112.3819 106.8864 107.414 108.0597 107.3562 111.9359 101.5347 117.2951 121.2261 120.7986 108.0143 109.5052 106.3813 111.3933 111.1521 110.2325 109.0829 108.726 107.2011 110.7605 109.8574 111.1179 109.3591 108.2758 107.0706 111.2259 110.4082 110.3815 111.0938 103.3019 109.6726 110.9859 113.1825 108.1113 109.7431 110.3597 110.0612 107.9591 110.6936 107.9856 124.2683 110.6787 125.0529 119.7227 119.7424 120.5349 120.4436 119.955 119.6001 119.2648 121.4615 119.2737 119.796 121.3184 118.8843 119.2833 119.2791 121.4376 120.6774 118.7974 120.5251 120.6801 120.544 118.7759 120.6784 120.5377 118.7839 120.0453 119.9537 120.001 120.0434 119.9485 120.0081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 14 14 14 13 13 13 14 14 9 9 9 31 31 31 32 32 32 33 33 33 35 35 39 39 2 2 8 8 3 3 3 12 12 12 26 26 26 3 3 3 11 11 11 26 26 26 4 4 4 10 10 10 27 27 27 5 5 5 10 10 10 28 28 28 1 1 11 11 29 29 9 9 19 19 9 9 17 17 16 16 34 34 17 17 22 22 17 17 20 20 16 16 36 36 18 18 23 23 18 18 21 21 18 18 38 38 20 20 40 40 22 22 41 41 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 13 13 13 14 14 14 9 9 14 14 14 10 10 10 11 11 11 12 12 12 15 15 9 9 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 11 15 29 2 12 30 8 16 1 12 30 11 12 26 10 13 27 10 14 28 7 13 2 16 17 19 17 19 4 13 27 4 13 27 4 13 27 5 14 28 5 14 28 5 14 28 1 15 29 1 15 29 1 15 29 1 2 30 1 2 30 1 2 30 6 7 6 7 6 7 18 34 18 34 21 36 21 36 20 22 20 22 21 23 21 23 24 38 24 38 20 37 20 37 19 37 19 37 25 40 25 40 25 41 25 41 24 42 24 42 23 42 23 42 62.5328 -178.4127 -63.3405 179.0531 -62.0907 56.9967 110.6237 -59.996 -59.6761 179.9989 62.0025 57.9741 179.4483 -61.4386 -61.1155 59.769 179.9796 -57.0641 -178.4072 62.5747 0.0045 179.8986 -61.3124 109.3498 -39.6645 140.3003 150.0429 -29.9923 -71.6227 168.7445 45.6125 168.0801 48.4473 -74.6846 44.7247 -74.9081 161.96 72.3585 -168.1011 -45.2033 -168.2266 -48.6861 74.2117 -44.3487 75.1918 -161.9104 -174.5014 71.1625 -50.6041 -54.6546 -168.9908 69.2427 67.7455 -46.5906 -168.3572 174.7186 -65.3441 54.3772 54.5352 174.4725 -65.8063 -68.378 51.5593 171.2805 177.3294 -2.7775 -63.5415 116.3515 61.1436 -118.9634 179.989 -0.4308 0.0245 179.6048 -179.986 -0.4213 -0.0215 179.5432 -0.0101 179.9948 -179.5918 0.4131 -0.0069 -179.9899 179.9883 0.0053 -179.9946 0.0112 0.0103 -179.9839 0.0042 179.8931 -179.5711 0.3178 0.0099 -179.8771 179.9926 0.1056 -0.0205 179.9944 179.9969 0.0118 -0.011 -179.9998 179.9833 -0.0056 0.02 -179.9926 -179.9946 -0.0072 -0.0042 -179.9916 179.9846 -0.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 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= 17020 NPrTT= 88147 LenC2= 14420 LenP2D= 45033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.90D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 184 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00387 0.00669 0.00832 0.00939 0.01130 0.01324 0.01382 0.01564 0.01950 0.01977 0.01998 0.02004 0.02068 0.02087 0.02092 0.02093 0.02103 0.02121 0.02140 0.02164 0.02168 0.02181 0.02201 0.02281 0.02333 0.03084 0.03219 0.03931 0.04508 0.04844 0.04921 0.05049 0.05250 0.05555 0.05766 0.05935 0.06039 0.06583 0.06702 0.07209 0.07516 0.08707 0.09460 0.10940 0.11711 0.14431 0.15302 0.15662 0.15985 0.15998 0.16000 0.16001 0.16006 0.16031 0.16071 0.16280 0.17027 0.17175 0.18021 0.18076 0.19685 0.20272 0.20911 0.21277 0.21982 0.22296 0.22513 0.23051 0.23212 0.24205 0.24722 0.25460 0.26737 0.27903 0.28447 0.28963 0.29287 0.30684 0.32430 0.33338 0.33926 0.33972 0.34050 0.34397 0.34959 0.35026 0.35037 0.35051 0.35217 0.35261 0.35312 0.36599 0.37622 0.38230 0.38645 0.39351 0.41134 0.41328 0.41544 0.41933 0.42810 0.43681 0.44355 0.45008 0.45681 0.45802 0.45939 0.46417 0.47079 0.47300 0.48050 0.51432 0.51891 0.52564 0.52981 0.53174 0.53838 0.74924 1.85881 RFO step: Lambda=-1.22497795D-07. 1 2 0.00116025 0.00000051 0.00000030 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.76465 2.83831 2.91827 2.71461 2.76512 1.87415 2.76192 1.87888 2.75763 1.87515 2.66698 1.88118 2.34408 2.73786 1.91519 2.75587 2.90509 2.91198 2.10385 2.93957 2.09730 2.90047 2.09590 2.88634 2.10769 2.09892 2.65332 2.71172 2.70027 2.07021 2.74145 2.71506 2.63522 2.06458 2.70815 2.70899 2.07221 2.63810 2.07179 2.63959 2.07257 2.70803 2.07037 2.07016 1.97452 1.98863 1.88059 1.88821 1.86920 1.91827 1.87780 1.89188 1.94022 1.98107 1.94258 1.84241 1.91890 1.98811 1.87463 1.89675 1.82718 1.97317 1.94807 1.88376 1.92594 1.90352 1.91336 1.87249 1.94904 1.91252 1.90879 1.90716 1.89590 1.83931 1.94484 2.01109 1.89044 1.88291 1.85565 1.91661 1.88004 1.88922 1.97276 1.94709 2.13819 1.93176 2.21316 2.07823 2.09202 2.10476 2.09995 2.09095 2.09228 2.08510 2.12420 2.07388 2.08695 2.07830 2.11760 2.06857 2.07991 2.13469 2.12076 2.08717 2.07522 2.10623 2.07449 2.10247 2.10706 2.07517 2.10095 2.10204 2.09570 2.08545 2.09725 2.09904 2.08690 1.11242 -3.00651 -0.96878 -3.10561 -1.06555 1.05815 1.32362 -0.86534 -1.09742 3.12748 0.96161 0.96309 3.12849 -1.11190 -3.07000 -1.02404 1.12967 -0.97602 -3.05157 1.14226 0.01981 -3.10901 -0.93187 1.23286 -0.80011 2.47770 -2.93834 0.33947 -1.13594 3.04088 0.96239 3.06681 0.96044 -1.11805 0.96535 -1.14102 3.06368 1.17509 -3.05742 -0.96725 -2.97164 -0.92096 1.16921 -0.88264 1.16803 -3.02498 -3.02987 1.19517 -0.91489 -1.01747 -3.07562 1.09750 1.07521 -0.98294 -3.09300 2.99195 -1.27232 0.90885 0.91586 2.93478 -1.16724 -1.17531 0.84360 3.02477 -2.76426 0.39079 -0.67465 2.48039 1.43950 -1.68864 -3.03062 0.10740 -0.02627 3.11175 3.02429 -0.08977 0.02101 -3.09304 0.01349 -3.12975 -3.12452 0.01542 0.00421 3.13945 -3.13578 -0.00054 -3.13951 0.00066 0.00045 3.14061 -0.00291 -3.13597 3.11050 -0.02256 -0.00943 3.12368 3.13872 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-0.00015 0.00006 -0.00003 -0.00011 0.00005 -0.00002 0.00004 0.00003 -0.00005 0.00022 -0.00012 0.00004 -0.00010 0.00000 0.00000 -0.00001 0.00007 -0.00003 -0.00003 -0.00003 0.00003 0.00004 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00008 0.00009 -0.00022 0.00015 0.00010 0.00009 -0.00014 0.00009 0.00012 0.00006 -0.00010 0.00018 0.00007 -0.00004 -0.00016 0.00006 -0.00024 0.00026 0.00000 -0.00001 0.00007 -0.00008 0.00003 -0.00010 0.00003 -0.00009 0.00016 -0.00003 -0.00025 0.00003 -0.00002 0.00010 0.00021 -0.00007 0.00006 -0.00005 -0.00009 0.00004 0.00004 0.00001 -0.00002 0.00002 0.00000 0.00026 -0.00033 0.00005 -0.00005 0.00011 -0.00005 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00008 0.00008 0.00000 -0.00013 -0.00008 -0.00016 -0.00028 -0.00050 -0.00056 -0.00054 -0.00061 -0.00152 -0.00150 -0.00131 -0.00057 -0.00059 -0.00050 -0.00050 -0.00035 -0.00027 0.00043 0.00036 0.00062 0.00088 0.00095 0.00106 0.00069 0.00081 0.00070 0.00052 0.00059 0.00056 0.00039 0.00046 0.00063 0.00045 0.00052 -0.00004 -0.00020 -0.00020 -0.00006 -0.00022 -0.00022 -0.00025 -0.00040 -0.00040 -0.00002 0.00007 -0.00007 -0.00016 -0.00008 -0.00021 -0.00014 -0.00006 -0.00019 -0.00002 0.00004 0.00012 0.00005 0.00011 0.00019 -0.00007 -0.00001 0.00007 0.00002 -0.00005 -0.00022 -0.00029 0.00007 -0.00001 0.00025 0.00013 0.00010 -0.00001 -0.00017 -0.00028 -0.00007 -0.00018 -0.00006 -0.00006 0.00005 0.00006 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00010 0.00008 0.00005 0.00007 0.00003 0.00004 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 2.76484 2.83852 2.91754 2.71455 2.76485 1.87420 2.76182 1.87872 2.75769 1.87513 2.66686 1.88124 2.34405 2.73790 1.91522 2.75581 2.90531 2.91186 2.10389 2.93948 2.09730 2.90047 2.09590 2.88641 2.10766 2.09889 2.65329 2.71175 2.70032 2.07021 2.74147 2.71505 2.63521 2.06457 2.70816 2.70899 2.07222 2.63810 2.07179 2.63959 2.07258 2.70803 2.07037 2.07016 1.97461 1.98871 1.88037 1.88836 1.86930 1.91836 1.87766 1.89197 1.94034 1.98113 1.94248 1.84259 1.91897 1.98808 1.87447 1.89681 1.82694 1.97343 1.94807 1.88376 1.92601 1.90344 1.91339 1.87239 1.94906 1.91243 1.90895 1.90713 1.89564 1.83934 1.94482 2.01119 1.89065 1.88284 1.85571 1.91655 1.87995 1.88926 1.97280 1.94710 2.13816 1.93178 2.21316 2.07849 2.09169 2.10481 2.09990 2.09105 2.09222 2.08513 2.12419 2.07387 2.08693 2.07828 2.11764 2.06856 2.07990 2.13472 2.12077 2.08715 2.07524 2.10624 2.07448 2.10246 2.10708 2.07514 2.10096 2.10204 2.09569 2.08546 2.09724 2.09903 2.08691 1.11251 -3.00643 -0.96878 -3.10574 -1.06562 1.05800 1.32334 -0.86583 -1.09797 3.12694 0.96101 0.96157 3.12698 -1.11320 -3.07057 -1.02464 1.12916 -0.97652 -3.05192 1.14200 0.02025 -3.10865 -0.93126 1.23374 -0.79916 2.47877 -2.93765 0.34028 -1.13524 3.04140 0.96299 3.06737 0.96082 -1.11759 0.96598 -1.14057 3.06420 1.17504 -3.05762 -0.96745 -2.97170 -0.92118 1.16900 -0.88289 1.16763 -3.02538 -3.02988 1.19524 -0.91496 -1.01764 -3.07570 1.09729 1.07507 -0.98299 -3.09319 2.99193 -1.27228 0.90897 0.91591 2.93489 -1.16705 -1.17538 0.84360 3.02485 -2.76423 0.39073 -0.67487 2.48009 1.43957 -1.68865 -3.03037 0.10753 -0.02616 3.11174 3.02412 -0.09004 0.02095 -3.09321 0.01343 -3.12980 -3.12447 0.01548 0.00419 3.13946 -3.13580 -0.00054 -3.13951 0.00065 0.00045 3.14061 -0.00292 -3.13600 3.11060 -0.02247 -0.00938 3.12375 3.13875 -0.01130 0.00055 -3.13866 3.13557 -0.00364 -0.00035 3.13955 -3.14049 -0.00059 -0.00045 -3.14030 3.13872 -0.00113 0.00035 3.14021 -3.13956 0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000017 0.004180 0.001160 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.808519e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 10 10 10 11 11 12 12 13 13 14 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 13 14 9 14 10 31 11 32 12 33 15 35 15 9 39 16 11 12 26 13 27 14 28 15 29 30 17 19 18 34 20 22 21 36 21 23 37 24 38 25 40 25 41 42 1.463 1.502 1.5443 1.4365 1.4632 0.9918 1.4615 0.9943 1.4593 0.9923 1.4113 0.9955 1.2404 1.4488 1.0135 1.4583 1.5373 1.541 1.1133 1.5556 1.1098 1.5349 1.1091 1.5274 1.1153 1.1107 1.4041 1.435 1.4289 1.0955 1.4507 1.4367 1.3945 1.0925 1.4331 1.4335 1.0966 1.396 1.0963 1.3968 1.0968 1.433 1.0956 1.0955 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 13 9 10 11 12 15 9 2 2 8 3 3 3 11 11 12 4 4 4 10 10 13 5 5 5 10 10 14 1 1 1 11 11 15 1 1 1 2 2 12 6 6 7 9 9 17 16 16 18 17 17 20 16 16 21 18 18 21 19 19 20 18 18 24 20 20 25 22 22 25 23 23 24 1 2 3 4 5 6 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 14 14 31 32 33 35 39 8 16 16 11 12 26 12 26 26 10 13 27 13 27 27 10 14 28 14 28 28 11 15 29 15 29 29 2 12 30 12 30 30 7 13 13 17 19 19 18 34 34 20 22 22 21 36 36 21 23 23 20 37 37 24 38 38 25 40 40 25 41 41 24 42 42 113.1317 113.9399 107.7497 108.1865 107.0972 109.909 107.5899 108.3968 111.1664 113.5071 111.3016 105.5626 109.9448 113.9103 107.4084 108.676 104.6896 113.0541 111.616 107.9317 110.3484 109.0637 109.6273 107.2859 111.6716 109.5794 109.3658 109.2724 108.6269 105.385 111.431 115.2271 108.3143 107.883 106.3208 109.8134 107.7186 108.2443 113.0309 111.56 122.509 110.6818 126.8046 119.074 119.8637 120.5938 120.3184 119.8025 119.8787 119.4675 121.7079 118.8246 119.5734 119.0779 121.3293 118.5201 119.17 122.3089 121.5109 119.5861 118.9013 120.6779 118.8596 120.4625 120.7257 118.8984 120.3757 120.4382 120.0745 119.4872 120.1637 120.266 119.5703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 14 14 14 13 13 13 14 14 9 9 9 31 31 31 32 32 32 33 33 33 35 35 39 39 2 2 8 8 3 3 3 12 12 12 26 26 26 3 3 3 11 11 11 26 26 26 4 4 4 10 10 10 27 27 27 5 5 5 10 10 10 28 28 28 1 1 11 11 29 29 9 9 19 19 9 9 17 17 16 16 34 34 17 17 22 22 17 17 20 20 16 16 36 36 18 18 23 23 18 18 21 21 18 18 38 38 20 20 40 40 22 22 41 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 13 13 13 14 14 14 9 9 14 14 14 10 10 10 11 11 11 12 12 12 15 15 9 9 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 11 15 29 2 12 30 8 16 1 12 30 11 12 26 10 13 27 10 14 28 7 13 2 16 17 19 17 19 4 13 27 4 13 27 4 13 27 5 14 28 5 14 28 5 14 28 1 15 29 1 15 29 1 15 29 1 2 30 1 2 30 1 2 30 6 7 6 7 6 7 18 34 18 34 21 36 21 36 20 22 20 22 21 23 21 23 24 38 24 38 20 37 20 37 19 37 19 37 25 40 25 40 25 41 25 41 24 42 24 42 23 42 23 63.7372 -172.2603 -55.5069 -177.9386 -61.0512 60.6278 75.8377 -49.5801 -62.8774 179.1916 55.0963 55.1811 179.249 -63.707 -175.8981 -58.6734 64.7252 -55.9218 -174.8421 65.4469 1.1351 -178.1333 -53.3925 70.6376 -45.8428 141.962 -168.3545 19.4503 -65.0844 174.2295 55.1411 175.715 55.029 -64.0594 55.3106 -65.3755 175.5361 67.3274 -175.1775 -55.4193 -170.2623 -52.7672 66.991 -50.5716 66.9235 -173.3183 -173.5986 68.4781 -52.4195 -58.2969 -176.2201 62.8823 61.605 -56.3183 -177.2159 171.4261 -72.8984 52.0734 52.4749 168.1504 -66.8778 -67.3405 48.335 173.3068 -158.3802 22.3904 -38.6548 142.1157 82.4773 -96.7522 -173.6417 6.1536 -1.505 178.2902 173.2788 -5.1432 1.204 -177.218 0.7731 -179.3213 -179.022 0.8836 0.2411 179.8772 -179.6672 -0.0312 -179.8805 0.0376 0.0257 179.9438 -0.1669 -179.6779 178.2187 -1.2924 -0.5404 178.9739 179.8356 -0.6501 0.0317 -179.8318 179.6534 -0.2102 -0.0198 179.8833 -179.9366 -0.0334 -0.0257 -179.9262 179.8358 -0.0647 0.0197 179.9208 -179.8841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.17309999999975 AuxInfo=1/0/N:25,24,23,22,21,19,17,20,18,16,10,11,12,13,15,14,9,3,4,5,6,7,8,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,22.1/rA:42OOOOOOO1ONCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s8;s3;s4s10;s5s10;s1s11;s1s2s12;s6s7s13;s9;s16;s17;s16;s18;s19s20;s18;s20;s22;s23s24;s10;s11;s12;s13;s14;s3;s4;s5;s17;s6;s19;s21;s22;s8;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333075 0.000000 4.107622 4.790100 0.000000 3.657528 5.509620 2.906493 0.000000 3.652842 2.825749 2.945133 4.788756 0.000000 3.510869 5.837830 5.215120 2.697334 6.376106 0.000000 2.553425 4.653596 5.665073 4.120603 6.097724 2.279510 0.000000 3.130420 2.377819 6.768527 6.787301 5.193620 6.122156 4.295480 0.000000 2.669722 1.394869 5.974269 6.176514 4.077924 5.959027 4.554053 1.389515 0.000000 2.873190 3.753714 1.428393 2.408156 2.413024 4.348580 4.681609 5.649930 4.788213 0.000000 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1.463239 2.374645 2.452486 4.314227 4.909570 5.352212 5.003746 0.000000 2.452320 4.211331 2.477646 1.461543 3.836247 2.837492 3.711902 5.133949 5.205113 1.537307 0.000000 2.484861 2.408298 2.392800 3.790616 1.459274 5.163605 5.082697 4.406430 3.834285 1.540955 2.580336 0.000000 1.462990 3.683752 3.815099 2.517235 4.219155 2.418122 2.478239 4.023781 4.259884 2.501117 1.555556 2.959508 0.000000 1.501971 1.436507 3.759357 4.258581 2.411710 4.865432 4.197697 3.067534 2.499737 2.513073 2.963232 1.534864 2.474412 0.000000 2.378847 4.719816 5.066931 3.174347 5.701450 1.411305 1.240432 4.294183 4.970852 3.906800 2.603448 4.373793 1.527386 3.761719 0.000000 3.390663 2.477483 6.572706 6.701406 4.568988 6.547788 5.058786 2.431317 1.458342 5.275688 5.552073 4.311333 4.453943 2.881021 5.218355 0.000000 4.138172 2.897948 6.480421 6.969136 4.119874 7.297909 6.133151 3.722222 2.467433 5.296005 5.915729 4.313208 5.046119 3.173243 6.072783 1.404075 0.000000 5.205979 4.290839 7.366925 7.657408 5.089100 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3.790109 2.487338 3.786321 1.433536 2.510948 2.842128 0.000000 7.403400 6.547770 8.803846 9.187233 6.567298 9.829200 9.063680 7.346844 6.216178 7.776404 8.579494 7.222354 7.817787 6.435934 8.858551 4.919020 3.774738 2.461666 5.130051 2.849311 4.281961 1.396021 2.452799 0.000000 7.690194 7.116298 9.553069 9.538077 7.497472 9.831810 8.955229 7.475176 6.543825 8.396373 8.984341 7.936427 8.031359 6.960165 8.871886 5.125505 4.283818 2.855050 4.927375 2.460132 3.782065 2.455490 1.396811 1.433030 0.000000 3.279215 4.144653 2.119413 2.537691 2.619342 4.553365 5.217398 5.714551 5.239669 1.113311 2.151016 2.170877 2.743719 2.797284 4.188824 5.201271 5.039966 5.687613 6.003841 6.426868 6.548715 6.074311 7.376742 7.052922 7.654887 0.000000 2.707219 4.357985 2.710296 2.136109 4.239210 3.026035 3.779903 5.167915 5.399600 2.186693 1.109844 2.876812 2.186155 3.368387 2.828750 6.006850 6.494838 7.515301 6.664999 8.051786 7.641628 8.309584 9.238064 9.433467 9.860933 3.083250 0.000000 2.785899 2.565921 2.589126 4.182497 2.134236 5.397639 5.245726 4.455583 4.053209 2.176720 2.886248 1.109104 3.420532 2.170174 4.627247 4.850972 5.012467 6.238341 5.991120 7.168052 7.027748 6.854722 8.446778 8.155462 8.878294 3.087177 2.741416 0.000000 2.139330 4.038542 4.123321 2.708344 4.297613 2.848156 3.031307 4.449896 4.485959 2.740407 2.180389 3.312333 1.115341 2.723203 2.150146 4.312837 4.726999 5.311096 4.571621 5.515885 5.159140 6.178861 6.517917 7.059779 7.213534 2.510223 3.096206 4.046009 0.000000 2.122499 2.132051 4.166250 4.436223 2.624406 5.093200 4.493401 3.502261 2.761217 2.836507 3.383190 2.200542 2.713676 1.110701 4.031029 2.538467 2.552947 3.475339 3.479302 4.212251 4.187692 4.289222 5.428205 5.461255 5.952101 2.665733 4.057637 3.105365 2.488626 0.000000 4.708284 5.632135 0.991759 2.448906 3.760590 5.066661 6.315151 7.259863 6.964539 2.002366 2.607664 3.263117 4.059238 4.492298 5.172635 7.268559 7.193596 7.981403 8.145075 8.786583 8.837714 8.302057 9.763945 9.311787 10.002507 2.390441 2.908598 3.505511 4.285986 4.794467 0.000000 4.036862 6.107791 3.778021 0.994259 5.682787 2.011061 4.024858 6.621183 6.903476 3.252484 2.007922 4.550063 2.684086 4.819283 2.820542 7.086426 7.505453 8.179048 7.411496 8.456121 8.078740 8.906164 9.396490 9.776892 10.007067 3.441951 2.424893 4.855642 2.951001 5.018431 3.348467 0.000000 4.450388 3.810058 2.449503 4.858077 0.992287 6.836889 7.030079 6.129675 5.256856 2.571006 4.054589 1.991364 4.752931 3.269124 6.227307 5.560623 5.082456 5.988264 6.815439 7.174480 7.505019 6.088870 8.224125 7.281722 8.273682 2.800355 4.384091 2.411961 4.869038 3.525493 3.319960 5.787492 0.000000 4.264085 2.603187 5.995389 6.931141 3.372277 7.594044 6.594040 4.083696 2.679503 4.982657 5.831129 3.836918 5.224226 3.011511 6.411431 2.168075 1.095508 2.191258 3.457359 3.481922 3.933276 2.743412 4.674747 4.133028 4.931907 4.806517 6.348020 4.481209 5.010759 2.573705 6.785639 7.572705 4.295858 0.000000 4.333525 6.674901 6.178051 3.684234 7.415828 0.995480 2.419526 6.107429 6.918886 5.293555 3.800054 6.078496 3.291564 5.687992 1.984841 7.140100 7.997863 8.660913 7.001338 8.539572 7.729673 9.715858 9.499023 10.535361 10.436873 5.544530 3.855796 6.249119 3.704064 5.925841 5.999873 2.844076 7.800201 8.365926 0.000000 3.985725 4.040557 7.906201 7.314316 6.431152 6.299864 4.344734 2.404619 2.711681 6.503761 6.274005 5.814050 4.845883 4.280258 4.964265 2.185555 3.444292 3.947785 1.092528 3.463469 2.173150 5.384327 4.680858 6.200491 5.907865 6.472293 6.646414 6.238169 4.754581 4.054909 8.471248 7.411769 7.396359 4.343590 6.609637 0.000000 5.764507 5.821181 9.171465 8.426345 7.561833 7.597406 6.038401 4.813328 4.656946 7.740349 7.670766 7.251819 6.248790 5.795181 6.464952 3.440719 3.934433 3.470771 2.158026 2.185227 1.096569 4.666415 2.740868 4.923308 4.131028 7.354790 8.313018 7.946746 5.718883 5.115937 9.632237 8.557234 8.515294 5.029689 7.912047 2.504148 0.000000 6.336173 5.047886 7.294985 8.239310 4.755306 9.208660 8.494209 6.417332 5.080063 6.424238 7.456113 5.631812 6.938994 5.085444 8.187078 4.126496 2.728920 2.187866 4.929937 3.475930 4.662729 1.096342 3.938468 2.168572 3.453324 5.869754 8.189443 6.472380 6.389676 4.293781 7.940395 8.953675 5.440243 2.511453 10.015370 6.001757 5.620052 0.000000 1.894313 2.533930 5.983814 5.555813 5.028644 4.688130 2.830953 1.013478 2.003413 4.706929 4.297776 4.004931 3.091228 2.670551 3.283680 2.706572 3.945344 5.037971 2.954305 5.179170 4.270512 6.331480 6.545724 7.452548 7.547444 5.060706 4.379003 4.130053 3.564591 3.107947 6.583210 5.664842 5.873854 4.334245 5.117421 2.572302 4.858865 6.581727 0.000000 7.433483 7.258016 10.073022 9.533677 8.277257 9.212833 8.072677 6.909949 6.355739 8.742130 8.971523 8.346673 7.742866 7.102842 8.231258 4.922776 4.668881 3.477276 4.130378 2.185751 2.741042 3.938882 1.096759 3.451345 2.168708 8.093378 9.794923 9.222494 6.961623 6.168447 10.481113 9.802153 9.151386 5.629322 9.640415 4.845057 2.513102 5.035221 6.943080 0.000000 8.260630 7.330068 9.253694 9.810374 7.012241 10.661738 10.025738 8.321247 7.128052 8.347399 9.267165 7.826297 8.631675 7.201181 9.745818 5.896750 4.663407 3.455580 6.201278 3.944823 5.377541 2.163819 3.438404 1.095593 2.190780 7.580486 10.138897 8.767113 7.856897 6.237679 9.741860 10.455849 7.625615 4.839050 11.404736 7.278523 6.001326 2.500870 8.427108 4.348428 0.000000 8.707287 8.206258 10.475533 10.380294 8.491460 10.665229 9.852603 8.518646 7.624387 9.340796 9.916465 8.956679 8.968229 8.010113 9.766332 6.196905 5.379261 3.950439 5.905451 3.454781 4.673768 3.440523 2.166477 2.191591 1.095480 8.542823 10.827988 9.921760 8.097440 6.980285 10.875922 10.830307 9.230379 6.009204 11.244072 6.837758 4.840625 4.349653 8.573232 2.503545 2.512923 0.000000 0.3172585 0.1304491 0.1179632 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= 276 276 276 276 276 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 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= 17020 NPrTT= 88147 LenC2= 14376 LenP2D= 44755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.41D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 275 275 275 275 275 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1274.21948482219 -1274.06792403663 0.151560785557 -1274.59319730649 -0.525273269856 -1274.61951406396 -0.026316757473 -1274.71568717299 -0.096173109033 -1274.72505468226 -0.009367509271 -1274.72763000242 -0.002575320158 -1274.72779198870 -0.000161986280 -1274.72782362487 -0.000031636168 -1274.72769672345 0.000126901419 -1274.72769681432 -0.000000090874 -1274.72769744690 -0.000000632579 -1274.72769762920 -0.000000182301 -1274.72769770227 -0.000000073062 -1274.72769770365 -0.000000001385 -1274.72769770393 -0.000000000281 -1274.72769770398 -0.000000000042 -1274.72769770390 0.000000000075 -1274.72769770 18 1.270947668709e+03 -7.603141889283e+03 2.748860609698e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16111900e+00 2.00302160e-01 -2.45575658e+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 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003980369 -0.010563367 0.026197598 0.012914735 0.015203340 0.010938086 0.006389713 0.019610927 0.022243151 0.030571378 0.007938072 -0.012242999 -0.025817253 0.008170516 -0.000365706 0.004049406 0.002210799 -0.026691974 0.002536029 -0.028075711 0.027344724 -0.000489770 -0.001423256 0.010549314 -0.055850969 -0.003625139 -0.005774497 0.001479825 -0.016964195 0.008034046 -0.012056784 0.002807505 -0.000935511 0.006607703 0.006046028 0.005417070 -0.002449227 -0.011213100 0.004968122 0.012484932 0.031251301 -0.012650482 -0.001527512 0.003914439 -0.007632312 0.022812804 0.022243393 0.027362937 0.007631044 0.011225951 0.007075004 0.009098360 0.007537557 0.006148096 -0.014043534 -0.035140210 -0.019142927 -0.007771342 -0.010369982 -0.008798144 0.016205112 -0.013712091 0.011022634 -0.014361733 0.018524323 -0.006872760 -0.016472934 0.001479014 -0.012981318 0.007407559 0.021350423 0.012013394 -0.007089487 -0.022594708 -0.011910900 -0.014777985 -0.005432502 -0.006637705 0.002301479 -0.000116035 0.001688116 0.010177007 -0.010015263 0.003064121 -0.004440191 0.006481743 -0.011349182 -0.010040911 -0.000851094 -0.006518749 0.011397521 0.001946823 -0.013377863 -0.011290868 0.000486067 -0.014509790 0.008294666 0.014948742 0.000111056 0.001448226 0.003188597 0.002765145 0.005374273 -0.010896737 0.000506863 0.003546722 -0.002639298 0.003605781 -0.002534071 -0.003900658 -0.003237379 0.003298486 0.003749174 0.003659522 0.026830127 -0.021457194 -0.006667654 0.000355561 -0.006212796 -0.001196228 -0.003233092 0.005600190 -0.001014181 -0.004984638 -0.000711588 -0.004206518 0.055850969 0.013342771 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1274.79133938073 -1274.79136815728 -0.000028776550 -1274.79136705749 0.000001099791 -1274.79136855813 -0.000001500638 -1274.79136857742 -0.000000019299 -1274.79136859172 -0.000000014296 -1274.79136859213 -0.000000000408 -1274.79136859232 -0.000000000187 -1274.79136859232 -0.000000000007 -1274.79136859 9 1.269050921280e+03 -7.542591175902e+03 2.719847149803e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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= 40470 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.859311 -18.815975 -18.814419 -18.813142 -18.789984 -18.789453 -18.785224 -18.773875 -14.104484 -10.082606 -10.022971 -10.012242 -9.991060 -9.980546 -9.978286 -9.950097 -9.922474 -9.919832 -9.913544 -9.912999 -9.910027 -9.909846 -9.909829 -9.909452 -9.908213 -1.062589 -1.025761 -0.988243 -0.982638 -0.967556 -0.955217 -0.938749 -0.928389 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1.443914 1.452957 1.487060 1.548383 1.641676 1.661736 1.685255 1.706490 1.739093 1.759920 1.844737 22.277787 22.331475 22.444678 22.473184 22.520514 22.546384 22.565797 22.568045 22.591263 22.613365 22.634241 22.675633 22.691188 22.745838 22.759897 22.788130 31.483817 41.401710 41.454377 41.473312 41.484250 41.491611 41.529239 41.533599 41.569047 29.116355 29.116714 29.116360 29.116696 29.117976 29.117265 29.118109 29.118009 22.049309 15.956505 15.958351 15.957062 15.958299 15.957585 15.957452 15.953970 15.953765 15.953586 15.954051 15.954473 15.955857 15.952773 15.954586 15.956019 15.954602 2.505723 2.292386 2.649833 2.559927 2.532777 2.521579 2.666902 2.747657 1.626346 1.820826 1.847241 1.736602 1.801439 1.655884 1.730296 1.763617 1.856196 1.848126 1.950136 1.555809 1.345906 1.586055 1.346619 1.688277 1.750843 1.470875 1.586504 1.655403 1.621207 1.998305 1.327933 1.354132 1.945135 1.850771 1.676455 1.538550 1.808594 1.301916 2.192646 1.619317 1.488850 1.494907 1.334803 1.548000 1.549513 1.661897 1.722692 1.407134 2.304912 2.244962 2.234534 2.162907 1.603528 1.756676 1.753404 1.581283 2.391042 2.086360 2.184917 1.501354 2.072127 2.296731 2.285781 1.928543 2.130056 1.442877 1.745193 2.333855 1.627053 2.003342 2.206508 1.761053 1.778195 2.009533 2.866832 2.044494 2.100233 1.859739 1.996800 1.599508 1.702783 2.270897 1.704434 1.271604 1.527796 1.912767 1.820164 1.215420 1.840535 1.705541 1.224903 1.232009 1.597738 2.193770 2.020140 2.269628 1.406975 2.106510 1.691976 2.094078 1.680220 2.111619 1.941359 2.117521 1.426271 2.146875 1.596341 1.408825 1.298658 1.538706 1.473394 1.348796 1.847563 2.011806 1.824702 1.498286 1.602527 1.647014 1.691259 1.788621 1.473845 1.642130 1.836794 1.583128 1.882297 1.591968 1.843321 2.019129 1.995345 1.794382 1.860991 1.889541 1.861435 1.584406 1.837043 1.779604 1.753205 1.861461 2.221917 2.124251 2.038155 1.894706 2.185147 2.370117 2.027346 2.577636 2.088458 2.110816 1.899573 2.095819 2.062342 2.048117 1.814247 2.096341 2.555665 2.478979 2.583884 2.031398 2.339836 2.440997 2.269327 2.356437 2.656031 2.439936 2.349151 2.644203 2.245756 2.488705 2.507539 2.966171 2.647151 2.666026 2.493869 2.554788 2.571317 2.351980 2.243950 2.399960 2.625242 2.417543 2.495964 2.577863 2.612840 2.618745 2.597784 2.846691 2.861013 2.805969 2.951806 2.835692 2.836957 2.978803 2.877198 2.832915 2.847428 2.901235 2.967425 2.962966 2.920472 2.949366 2.912683 2.863684 2.942287 2.914573 3.043684 2.965401 2.992838 2.769634 2.851802 2.942666 2.927522 3.013555 2.938827 2.869972 2.992253 2.714536 2.900412 3.048729 3.112054 2.781238 3.094752 3.107697 3.361636 3.224533 3.685894 3.640092 4.720605 4.871737 4.672359 4.964857 4.768857 5.198224 5.145044 5.315588 57.410079 57.411069 57.409423 57.406706 57.403832 57.396576 57.406132 57.405715 57.400728 57.376954 57.392554 57.403009 57.404458 57.400038 57.389363 57.377983 80.063663 105.854715 105.852922 105.848714 105.846119 105.844444 105.844026 105.842496 105.841729 1.269050921280D+03 PT97757S 2017-07-22T20:57:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.239393 -0.130313 -0.425080 -0.380891 -0.424405 -0.380580 -0.185416 -0.329750 -0.206054 -0.218132 -0.222135 -0.134511 -0.152666 -0.054797 0.129268 0.562763 -0.606403 0.420114 -0.473768 0.384076 -0.429630 -0.438307 -0.425657 -0.250902 -0.256241 0.241677 0.313691 0.262497 0.262991 0.227516 0.368517 0.336256 0.368733 0.277590 0.392531 0.252846 0.240715 0.245944 0.372729 0.241366 0.231980 0.231230 0.00000 -18.78945 -18.78522 -18.77387 -14.10448 -10.08261 -10.02297 -10.01224 -9.99106 -9.98055 -9.97829 -9.95010 -9.92247 -9.91983 -9.91354 -9.91300 -9.91003 -9.90985 -9.90983 -9.90945 -9.90821 -1.06259 -1.02576 -0.98824 -0.98264 -0.96756 -0.95522 -0.93875 -0.92839 -0.80592 -0.77492 -0.74927 -0.73907 -0.72047 -0.70231 -0.66927 -0.65713 -0.64112 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13241 0.85930 0.94157 0.93284 1.21990 1.12002 1.06655 0.39530 0.36155 0.29204 1.13270 0.85888 0.97742 0.94468 1.15934 1.09649 1.06333 0.36173 0.34059 0.26281 1.13233 0.85948 0.94203 0.92383 1.14327 1.14438 1.15637 0.36373 0.41591 0.37487 1.13231 0.85951 0.93954 0.92663 1.24713 1.15153 1.04983 0.44294 0.38778 0.32825 1.13234 0.85945 0.94460 0.92620 1.12562 0.96042 1.35434 0.40120 0.21539 0.52446 1.13234 0.85944 0.94827 0.89164 1.13619 1.13179 1.18423 0.37621 0.37822 0.42516 1.13257 0.85909 0.98300 0.85209 1.14691 1.12855 1.09107 0.38932 0.25611 0.34269 1.13255 0.85915 0.96902 0.92976 1.15744 1.01504 1.20192 0.37814 0.32900 0.41260 1.16019 0.82976 0.90987 0.88379 0.84452 0.71837 1.18057 0.13537 0.06322 0.32370 1.17441 0.81399 0.73920 0.55835 0.84407 0.78255 0.93263 0.06252 0.08167 0.15652 1.17443 0.81402 0.74323 0.55047 0.88611 0.88640 0.78030 0.16650 0.11280 0.03767 1.17439 0.81399 0.74182 0.55899 0.86485 0.77205 0.92923 0.11404 0.01098 0.11905 1.17439 0.81397 0.74384 0.57305 0.89593 0.88846 0.78876 0.10720 0.04049 0.06445 1.17454 0.81384 0.76082 0.56424 0.87531 0.78325 0.82613 0.09661 0.07130 0.06127 1.17467 0.81385 0.81061 0.24185 0.75519 0.91822 0.74972 0.12423 0.12363 0.12792 1.17439 0.81387 0.76425 0.38686 0.82906 0.95247 0.79457 0.03197 -0.11618 0.04152 1.17430 0.81395 0.74396 0.58601 0.85716 0.93608 0.84138 0.15085 0.23345 0.20292 1.17436 0.81382 0.75447 0.45342 0.86004 0.91518 0.82930 0.00696 -0.24641 0.06289 1.17436 0.81403 0.74774 0.57131 0.86994 0.92250 0.82877 0.14863 0.15808 0.17791 1.17435 0.81384 0.75502 0.45208 0.86609 0.91035 0.83234 0.01844 -0.26348 0.06268 1.17438 0.81399 0.75180 0.55949 0.85845 0.92860 0.82509 0.16613 0.11079 0.21464 1.17438 0.81402 0.75329 0.55070 0.86098 0.92453 0.82677 0.15184 0.15830 0.19802 1.17438 0.81402 0.75320 0.54583 0.85332 0.93869 0.82003 0.13790 0.18496 0.18843 1.17442 0.81415 0.75469 0.53099 0.86009 0.92446 0.81886 0.12140 0.09213 0.15028 1.17441 0.81416 0.75408 0.53227 0.86887 0.90821 0.82775 0.18815 -0.03313 0.20868 0.50983 0.26189 0.51010 0.24109 0.50778 0.24030 0.50386 0.23608 0.50933 0.24800 0.47692 0.15203 0.47014 0.14645 0.47885 0.15186 0.50918 0.19898 0.46480 0.12916 0.50984 0.21485 0.51508 0.24594 0.51527 0.23862 0.46069 0.14759 0.51584 0.24437 0.51594 0.25504 0.51595 0.25568 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 O O O O O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.321482 -0.197961 -0.456197 -0.465455 -0.444027 -0.463488 -0.181415 -0.384619 -0.049328 -0.145913 -0.151938 -0.099411 -0.090539 -0.027312 0.160096 0.327226 -0.540054 0.375980 -0.413274 0.378300 -0.403372 -0.412820 -0.410765 -0.241463 -0.243439 0.228283 0.248815 0.251921 0.260063 0.242667 0.371048 0.383410 0.369282 0.291835 0.406041 0.275312 0.238976 0.246109 0.391722 0.239791 0.229020 0.228377 0.00000 1.20720873e+00 -2.93138391e-01 -2.81403330e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0684 -0.7451 -7.1526 7.8185 -118.5356 -137.2986 -157.8896 -7.8263 -4.4054 9.8681 19.3724 0.6093 -19.9817 -7.8263 -4.4054 9.8681 73.6274 -3.8875 -39.2504 2.6115 -53.1851 -85.3242 10.7389 -6.5612 -36.4466 26.1732 -7692.3389 -2329.5617 -1712.6893 -375.7011 141.3157 -60.2387 105.1096 64.3447 116.3924 -1528.2871 -1526.1125 -645.7933 139.5262 -73.7323 -60.2461 0 -1274.7913686 6.964E-9 2.859E-5 14.4028843,0.4530035,-14.8558878,-5.8186503,-3.275279,7.3366816 C01 [X(C16H17N1O8)] 1.2072087 -0.2931384 -2.8140333 @ 0.000017019 -0.000038634 0.000041610 -0.000048863 -0.000099215 -0.000043622 -0.000048501 -0.000031483 0.000015245 0.000005739 -0.000003036 0.000023465 -0.000014256 0.000024775 -0.000013843 -0.000044632 -0.000027101 0.000058196 0.000025942 0.000017338 -0.000016394 -0.000017650 -0.000022519 0.000027497 0.000055474 0.000083969 -0.000006988 -0.000000050 0.000074781 0.000033875 0.000047938 0.000003641 -0.000023536 0.000078751 -0.000012214 -0.000036770 -0.000027246 -0.000025073 -0.000099493 -0.000083746 0.000057031 0.000092597 0.000020239 -0.000009817 -0.000015844 -0.000014877 0.000055849 -0.000012101 0.000031311 -0.000009693 0.000012159 -0.000011833 0.000004289 -0.000008552 -0.000004089 -0.000033555 0.000003941 -0.000003945 -0.000005230 -0.000005039 0.000010128 0.000004547 0.000009316 -0.000002814 -0.000004934 -0.000003652 -0.000002935 0.000013406 -0.000001803 0.000001535 0.000002236 -0.000001478 0.000000895 -0.000003268 -0.000002875 -0.000003532 -0.000008966 -0.000011898 0.000000054 -0.000013185 0.000005917 -0.000013828 -0.000002447 0.000005551 0.000006875 -0.000010543 0.000028184 0.000014295 -0.000001298 -0.000006158 0.000011553 -0.000022122 -0.000016249 -0.000011391 0.000035105 0.000010830 -0.000007257 -0.000005856 0.000010283 -0.000005393 0.000005277 -0.000006893 0.000011774 -0.000012794 -0.000013759 0.000004795 0.000006274 0.000000647 -0.000001117 -0.000000572 -0.000001451 0.000002649 0.000001556 -0.000001279 0.000016898 0.000015202 -0.000025073 0.000002117 -0.000002930 0.000000325 0.000001160 0.000000988 -0.000002744 0.000000817 0.000000222 -0.000002143 334.17309999999975 AuxInfo=1/0/N:25,24,23,22,21,19,17,20,18,16,10,11,12,13,15,14,9,3,4,5,6,7,8,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,22.1/rA:42OOOOOOO1ONCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s8;s3;s4s10;s5s10;s1s11;s1s2s12;s6s7s13;s9;s16;s17;s16;s18;s19s20;s18;s20;s22;s23s24;s10;s11;s12;s13;s14;s3;s4;s5;s17;s6;s19;s21;s22;s8;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000148966 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H17NO8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.17309999999975 0 1 AuxInfo=1/0/N:25,24,23,22,21,19,17,20,18,16,10,11,12,13,15,14,9,3,4,5,6,7,8,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,22.1/rA:42OOOOOOO1ONCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s8;s3;s4s10;s5s10;s1s11;s1s2s12;s6s7s13;s9;s16;s17;s16;s18;s19s20;s18;s20;s22;s23s24;s10;s11;s12;s13;s14;s3;s4;s5;s17;s6;s19;s21;s22;s8;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1905.inp" -scrdir="/scratch/" chk=000148966-Freq.chk nprocshared=4 mem=7GB #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 000148966 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 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000274 0.000057 0.052020 0.016392 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.953838e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2278.9016961899 284 668 284 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 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 0 334.17309999999975 AuxInfo=1/0/N:25,24,23,22,21,19,17,20,18,16,10,11,12,13,15,14,9,3,4,5,6,7,8,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,22.1/rA:42OOOOOOO1ONCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s8;s3;s4s10;s5s10;s1s11;s1s2s12;s6s7s13;s9;s16;s17;s16;s18;s19s20;s18;s20;s22;s23s24;s10;s11;s12;s13;s14;s3;s4;s5;s17;s6;s19;s21;s22;s8;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.352042 0.000000 4.167428 4.784499 0.000000 3.764443 5.592978 2.860849 0.000000 3.737697 2.921032 2.873472 4.812369 0.000000 3.608751 5.952276 5.225331 2.753774 6.473693 0.000000 2.730175 4.850603 6.113712 4.409463 6.400678 2.326401 0.000000 2.701934 2.428182 6.570132 6.451793 5.245292 5.695404 3.783955 0.000000 2.896751 1.544281 6.185862 6.534773 4.311392 6.341827 4.753890 1.448812 0.000000 2.856717 3.755156 1.463240 2.374646 2.452486 4.314227 4.909570 5.352211 5.003745 0.000000 2.452320 4.211331 2.477646 1.461543 3.836247 2.837492 3.711903 5.133949 5.205113 1.537307 0.000000 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2.820542 7.086426 7.505452 8.179048 7.411495 8.456122 8.078739 8.906164 9.396490 9.776893 10.007067 3.441951 2.424892 4.855642 2.951001 5.018431 3.348467 0.000000 4.450387 3.810058 2.449503 4.858078 0.992287 6.836888 7.030078 6.129675 5.256855 2.571006 4.054588 1.991364 4.752931 3.269123 6.227307 5.560622 5.082456 5.988263 6.815438 7.174480 7.505018 6.088870 8.224125 7.281722 8.273681 2.800355 4.384090 2.411961 4.869037 3.525492 3.319961 5.787491 0.000000 4.264085 2.603187 5.995389 6.931141 3.372277 7.594043 6.594040 4.083696 2.679503 4.982656 5.831128 3.836918 5.224225 3.011511 6.411430 2.168075 1.095508 2.191258 3.457359 3.481922 3.933277 2.743412 4.674748 4.133028 4.931907 4.806516 6.348019 4.481208 5.010758 2.573705 6.785639 7.572704 4.295857 0.000000 4.333525 6.674901 6.178051 3.684233 7.415828 0.995480 2.419526 6.107428 6.918885 5.293555 3.800054 6.078496 3.291564 5.687992 1.984841 7.140100 7.997863 8.660912 7.001338 8.539572 7.729672 9.715859 9.499023 10.535361 10.436872 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2.163819 3.438404 1.095592 2.190780 7.580487 10.138897 8.767113 7.856897 6.237679 9.741860 10.455850 7.625615 4.839051 11.404736 7.278523 6.001326 2.500870 8.427108 4.348428 0.000000 8.707287 8.206258 10.475534 10.380294 8.491460 10.665228 9.852603 8.518645 7.624387 9.340795 9.916465 8.956679 8.968229 8.010114 9.766332 6.196905 5.379260 3.950439 5.905450 3.454780 4.673769 3.440523 2.166477 2.191591 1.095480 8.542823 10.827987 9.921759 8.097439 6.980285 10.875923 10.830306 9.230378 6.009204 11.244071 6.837757 4.840625 4.349653 8.573231 2.503545 2.512923 0.000000 C16H17NO8 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 0 334.17309999999975 AuxInfo=1/0/N:25,24,23,22,21,19,17,20,18,16,10,11,12,13,15,14,9,3,4,5,6,7,8,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,22.1/rA:42OOOOOOO1ONCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s8;s3;s4s10;s5s10;s1s11;s1s2s12;s6s7s13;s9;s16;s17;s16;s18;s19s20;s18;s20;s22;s23s24;s10;s11;s12;s13;s14;s3;s4;s5;s17;s6;s19;s21;s22;s8;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3172585 0.1304491 0.1179632 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= 17020 NPrTT= 88147 LenC2= 14376 LenP2D= 44755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.41D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 275 275 275 275 275 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1274.35156573124 -1274.23123589040 0.120329840840 -1274.67129683690 -0.440060946496 -1274.48693649373 0.184360343171 -1274.74387377642 -0.256937282692 -1274.78877778232 -0.044904005897 -1274.79112186739 -0.002344085073 -1274.79140448358 -0.000282616186 -1274.79144897785 -0.000044494276 -1274.79133883929 0.000110138566 -1274.79133593435 0.000002904934 -1274.79133999869 -0.000004064339 -1274.79133995655 0.000000042137 -1274.79134006528 -0.000000108726 -1274.79134008009 -0.000000014809 -1274.79134008064 -0.000000000553 -1274.79134008069 -0.000000000048 -1274.79134008066 0.000000000027 -1274.79134008 18 1.269051064711e+03 -7.542591234566e+03 2.719847133584e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769583. IVT= 264478 IEndB= 264478 NGot= 939524096 MDV= 120328934 LenX= 120328934 LenY= 120247837 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= 40470 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830517645. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 4.90D+02 1.09D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.73D+02 2.48D+00. 126 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 8.93D-01 8.15D-02. 126 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 5.16D-04 1.75D-03. 105 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 1.02D-07 2.63D-05. 13 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 9.15D-12 2.81D-07. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 2.82D-15 6.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 625 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.258 -18.607 224.935 42.240 -5.405 170.878 428.854 -48.966 471.997 123.449 -26.979 353.559 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5076.500S 2017-07-22T21:18:43.000+02:00 -18.85931 -18.81598 -18.81441 -18.81314 -18.78997 -18.78946 -18.78521 -18.77387 -14.10449 -10.08261 -10.02297 -10.01224 -9.99106 -9.98054 -9.97828 -9.95010 -9.92247 -9.91983 -9.91355 -9.91301 -9.91003 -9.90985 -9.90983 -9.90945 -9.90822 -1.06259 -1.02576 -0.98824 -0.98264 -0.96755 -0.95521 -0.93875 -0.92839 -0.80593 -0.77493 -0.74927 -0.73907 -0.72047 -0.70231 -0.66927 -0.65713 -0.64112 -0.60197 -0.59340 -0.57004 -0.55878 -0.55218 -0.54323 -0.51304 -0.50850 -0.50034 -0.49517 -0.48324 -0.46855 -0.46773 -0.46297 -0.45185 -0.44922 -0.43951 -0.41738 -0.41502 -0.41030 -0.40240 -0.39469 -0.39414 -0.38668 -0.37829 -0.37587 -0.37136 -0.36671 -0.35302 -0.34819 -0.33959 -0.32409 -0.32032 -0.31454 -0.31303 -0.30990 -0.30323 -0.29808 -0.29394 -0.27963 -0.27284 -0.26557 -0.26194 -0.25230 -0.24865 -0.24547 -0.23630 -0.23448 -0.20961 -0.18530 -0.09621 -0.07857 -0.05495 -0.02689 -0.01889 -0.01061 0.00530 0.03032 0.03745 0.04174 0.05196 0.06586 0.06901 0.07476 0.09323 0.10270 0.10534 0.10949 0.11309 0.11546 0.11851 0.12399 0.12672 0.13120 0.13630 0.13843 0.14215 0.14276 0.15228 0.16155 0.17560 0.17831 0.18090 0.19069 0.19973 0.20313 0.20918 0.21801 0.22423 0.22790 0.23366 0.23859 0.24905 0.25720 0.26399 0.27025 0.27911 0.28587 0.29870 0.30920 0.31410 0.31959 0.32896 0.33488 0.34015 0.34649 0.34917 0.35359 0.35611 0.35986 0.36439 0.36963 0.37161 0.37582 0.37847 0.38696 0.38944 0.39713 0.40068 0.40416 0.40549 0.41292 0.41927 0.42451 0.43057 0.43810 0.43917 0.44748 0.45984 0.46917 0.47111 0.48483 0.49280 0.51064 0.51754 0.52412 0.53597 0.55888 0.56026 0.56733 0.57125 0.58246 0.58806 0.60179 0.60489 0.61949 0.62713 0.63084 0.63685 0.64321 0.65904 0.67338 0.67966 0.70265 0.72233 0.72591 0.73562 0.74222 0.76133 0.77060 0.78024 0.78438 0.78972 0.79575 0.80803 0.81330 0.82685 0.85259 0.85577 0.86643 0.88180 0.89468 0.89838 0.91724 0.92169 0.92977 0.93955 0.95346 0.96633 0.97226 0.98967 0.99874 1.00278 1.01868 1.04062 1.04172 1.06730 1.07527 1.08309 1.09869 1.13336 1.14182 1.14597 1.15807 1.16870 1.17690 1.19807 1.20291 1.21798 1.24026 1.26077 1.27768 1.29596 1.38439 1.39211 1.41921 1.44391 1.45295 1.48705 1.54839 1.64167 1.66174 1.68526 1.70649 1.73909 1.75992 1.84472 22.27779 22.33148 22.44468 22.47318 22.52051 22.54639 22.56579 22.56805 22.59126 22.61337 22.63424 22.67563 22.69119 22.74584 22.75990 22.78813 31.48381 41.40171 41.45439 41.47331 41.48426 41.49161 41.52925 41.53360 41.56905 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 O O O O O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.321437 -0.197958 -0.456219 -0.465478 -0.444036 -0.463502 -0.181400 -0.384603 -0.049363 -0.145611 -0.151977 -0.099638 -0.090742 -0.027143 0.160119 0.327293 -0.540188 0.376005 -0.413231 0.378250 -0.403395 -0.412855 -0.410730 -0.241468 -0.243390 0.228221 0.248862 0.251967 0.260128 0.242622 0.371040 0.383397 0.369277 0.291864 0.406038 0.275289 0.238982 0.246122 0.391715 0.239794 0.229022 0.228358 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 O O O O O O O O N C C C C C C C C C C C C C C C C -0.321437 -0.197958 -0.085179 -0.082080 -0.074760 -0.057465 -0.181400 0.007113 -0.049363 0.082610 0.096884 0.152329 0.169385 0.215480 0.160119 0.327293 -0.248324 0.376005 -0.137942 0.378250 -0.164413 -0.166733 -0.170937 -0.012446 -0.015032 0.00000 1.32076541e+00 -1.38724490e-01 -2.77459102e+00 2.61257511e+02 -1.86067505e+01 2.24934517e+02 4.22395808e+01 -5.40525040e+00 1.70878381e+02 -7.3498 -5.0403 0.0005 0.0006 0.0007 4.4476 16.1785 27.6703 31.7194 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8669 27.6487 31.6869 47.3491 59.1702 92.7116 95.2657 97.9193 130.3653 175.0194 184.8717 190.0339 210.0700 220.8400 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