Gaussian 09 GINC-KIMIK2071 CBGUSER 000258070 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.17669999999987 0 1 AuxInfo=1/0/N:19,7,8,18,16,17,15,5,6,14,13,12,4,11,10,9,3,2,1/E:(2,3)(8,9)/CRV:1.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.3,15.3,16.3,18.1/rA:36OO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s1s2s3;s3;s10;s11;s10;s11;s12;s13s15;s12;s14;s17s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8809.inp" -scrdir="/scratch/" chk=000258070.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258070 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 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 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 4 9 9 9 10 29 5 6 20 7 21 22 8 23 24 8 25 26 27 28 11 13 12 14 15 17 16 30 18 31 16 32 33 19 34 19 35 36 1.4803 1.3813 1.2118 1.4002 1.4297 1.0276 1.5342 1.5337 1.1077 1.5387 1.1029 1.1076 1.5367 1.1071 1.1025 1.5413 1.1021 1.1045 1.1023 1.1045 1.4484 1.3813 1.4199 1.4302 1.4302 1.4329 1.4193 1.0957 1.3727 1.0909 1.372 1.0878 1.0908 1.3716 1.0894 1.4245 1.0886 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 9 9 10 1 1 1 5 5 6 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 8 8 25 6 6 6 7 7 27 1 1 2 3 3 11 10 10 12 11 11 15 10 10 16 11 11 18 12 12 16 13 13 15 12 12 19 14 14 19 17 17 18 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 10 29 29 5 6 20 6 20 20 7 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 2 3 3 11 13 13 12 14 14 15 17 17 16 30 30 18 31 31 16 32 32 15 33 33 19 34 34 19 35 35 18 36 36 116.7215 124.9677 117.3089 117.7182 103.5767 108.4999 107.7006 108.5545 114.2004 113.6898 106.785 110.7902 110.2139 111.5794 111.3084 106.2195 105.8927 109.9044 111.8231 110.9511 112.1732 106.1632 106.992 111.3968 110.3602 111.307 110.4032 106.4274 106.581 111.4354 110.517 111.4349 110.5714 106.3619 123.961 106.7103 129.3278 117.4101 121.7635 120.8264 117.9079 123.4091 118.683 120.093 119.2168 120.6902 120.0146 121.2479 118.7375 120.9701 119.2507 119.7792 120.2448 118.7745 120.9807 120.9134 118.195 120.8916 120.6904 118.4244 120.8852 120.2664 120.8939 118.8397 120.1733 121.0026 118.824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 4 4 10 10 29 29 9 9 29 29 1 1 1 6 6 6 20 20 20 1 1 1 5 5 5 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 13 13 3 3 11 11 10 10 14 14 10 10 12 12 11 11 17 17 11 11 15 15 10 10 30 30 11 11 31 31 12 12 32 32 12 12 34 34 14 14 35 35 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 4 4 4 9 9 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 5 6 20 2 3 1 2 1 2 11 13 11 13 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 12 14 12 14 16 30 16 30 15 17 15 17 18 31 18 31 16 32 16 32 19 34 19 34 15 33 15 33 19 35 19 35 13 33 13 33 18 36 18 36 17 36 17 36 -154.7423 90.0441 -33.4272 2.8949 -177.4119 -178.7456 0.9254 0.406 -179.923 179.5799 -0.5164 0.4314 -179.6648 -117.7597 120.5429 3.2734 -2.585 -124.2824 118.4481 125.4033 3.7059 -113.5636 127.6996 7.7992 -109.8403 15.773 -104.1274 138.2331 -112.5041 127.5955 9.956 -11.6385 -133.4963 108.5092 109.5587 -12.2991 -130.2935 -131.9723 106.1699 -11.8245 -22.8332 -144.6047 97.3572 96.3797 -25.3918 -143.4299 -145.07 93.1585 -24.8796 21.4852 143.2571 -98.6702 143.3995 -94.8287 23.2441 -98.635 23.1369 141.2096 179.9048 -0.0902 0.0001 -179.9948 -179.9005 0.0994 0.0 179.9999 0.0007 179.9996 179.9959 -0.0052 179.9991 0.0069 0.0042 -179.988 -0.0016 179.9942 179.9994 -0.0048 0.0028 -179.9961 -179.9982 0.0028 -0.001 -179.9971 179.9992 0.003 -0.0007 -179.9987 179.9914 -0.0066 0.0018 179.9978 -179.9939 0.0021 0.0007 -179.9986 179.9996 0.0004 -0.0017 179.9975 179.9963 -0.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 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= 11026 NPrTT= 56395 LenC2= 9409 LenP2D= 30231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.86D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 120 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00339 0.00389 0.00450 0.01367 0.01538 0.01598 0.01703 0.01704 0.01747 0.01794 0.01859 0.01928 0.01971 0.02020 0.02047 0.02096 0.02107 0.02129 0.02166 0.02177 0.02271 0.02362 0.02519 0.03999 0.04283 0.04736 0.04952 0.05137 0.05221 0.05525 0.06001 0.06487 0.06744 0.06924 0.07024 0.07203 0.07428 0.08185 0.09301 0.10283 0.11278 0.14247 0.15398 0.15653 0.16001 0.16002 0.16003 0.16006 0.16045 0.16241 0.19694 0.21949 0.22079 0.22293 0.22632 0.23140 0.23412 0.23760 0.24679 0.25154 0.25815 0.26590 0.27055 0.27281 0.28274 0.29443 0.31778 0.32860 0.32911 0.33094 0.33150 0.33293 0.33387 0.33461 0.33520 0.33863 0.34158 0.34694 0.34728 0.34884 0.34918 0.34981 0.35086 0.35199 0.37560 0.38165 0.38580 0.39809 0.39984 0.41364 0.41582 0.43297 0.43958 0.45850 0.46195 0.48560 0.48957 0.49785 0.50080 0.57426 0.70797 RFO step: Lambda=-4.47656195D-08. 1 2 3 0.00156728 0.00000272 0.00000000 0.00000140 0.00000087 0.00000087 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 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 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 2.84241 2.65862 2.37495 2.62390 2.68234 1.92791 2.90794 2.94058 2.08385 2.92699 2.09337 2.08408 2.95396 2.08555 2.08640 2.93678 2.08641 2.09025 2.08617 2.09104 2.74330 2.65400 2.74151 2.71353 2.70815 2.71099 2.69306 2.06256 2.64122 2.07271 2.63523 2.07064 2.06989 2.63646 2.07216 2.70043 2.06990 2.06968 2.01848 2.23531 1.98564 2.06213 1.84746 1.92500 1.86597 1.84721 2.00249 1.97201 1.81432 1.89333 1.95213 1.91862 1.99660 1.88633 1.85462 1.90947 1.92938 1.95326 1.95384 1.86391 1.79984 1.97218 1.91257 1.96899 1.92573 1.88378 1.83547 1.95961 1.92160 1.96172 1.91382 1.87198 2.17398 1.87533 2.23385 2.05639 2.12601 2.10079 2.06379 2.15838 2.06101 2.09383 2.07980 2.10956 2.09850 2.08179 2.10289 2.11893 2.11499 2.04927 2.09487 2.07771 2.11061 2.11458 2.07003 2.09857 2.11742 2.06522 2.10054 2.10030 2.09219 2.09070 2.08891 2.10287 2.09140 -2.81028 1.48242 -0.66792 0.03235 -3.11647 -3.11980 0.01425 0.00577 3.13981 -3.13776 0.00506 0.02047 -3.11990 -1.49163 2.75025 0.67135 0.55191 -1.48940 2.71488 2.73853 0.69722 -1.38168 1.79992 -0.31179 -2.35964 -0.19072 -2.30244 1.93290 -2.39603 1.77544 -0.27241 -0.69938 -2.83053 1.35131 1.32422 -0.80693 -2.90827 -2.83322 1.31882 -0.78252 -0.24161 -2.38007 1.81877 1.84171 -0.29674 -2.38110 -2.34954 1.79519 -0.28917 0.57770 2.71479 -1.48793 2.71099 -1.43510 0.64537 -1.46372 0.67338 2.75385 -3.13607 0.00553 0.00432 -3.13727 3.13768 -0.00300 -0.00266 3.13984 -0.00297 3.13958 3.13862 -0.00201 -3.14016 0.00358 0.00143 -3.13801 -0.00004 -3.14080 3.14057 -0.00018 0.00096 -3.14131 -3.13966 0.00126 -0.00048 -3.14102 3.14020 -0.00035 0.00024 -3.14105 3.13976 -0.00153 0.00183 -3.14083 -3.14062 -0.00009 0.00073 3.14139 -3.14017 0.00049 -0.00135 3.14117 3.13994 -0.00072 0.00004 -0.00004 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00003 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00012 0.00001 0.00002 0.00004 -0.00002 -0.00003 -0.00015 0.00001 0.00004 -0.00002 -0.00002 0.00015 -0.00002 -0.00005 -0.00010 0.00000 0.00001 -0.00003 0.00001 0.00006 -0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00008 -0.00027 0.00001 -0.00009 0.00012 0.00015 0.00006 0.00001 0.00006 -0.00001 0.00013 -0.00012 -0.00005 -0.00008 0.00006 -0.00008 0.00023 -0.00025 0.00011 0.00004 0.00010 -0.00015 0.00004 0.00000 -0.00003 0.00010 -0.00002 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0.00017 -0.00006 0.00005 -0.00002 0.00009 0.00003 0.00013 -0.00039 -0.00030 0.00020 0.00009 0.00019 0.00008 0.00008 -0.00005 0.00016 0.00003 -0.00019 -0.00006 -0.00029 -0.00016 0.00011 -0.00005 0.00002 0.00004 -0.00002 -0.00001 0.00004 -0.00008 -0.00001 0.00008 0.00002 0.00003 0.00002 -0.00001 0.00005 -0.00005 -0.00001 0.00003 0.00003 0.00000 -0.00002 -0.00002 -0.00003 0.00002 0.00003 0.00002 0.00004 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00004 0.00001 0.00001 -0.00008 -0.00006 0.00006 0.00000 0.00016 0.00013 -0.00011 -0.00003 -0.00005 -0.00006 -0.00011 0.00018 -0.00008 0.00000 0.00002 0.00000 0.00004 0.00003 0.00008 0.00004 0.00000 -0.00019 0.00006 -0.00021 0.00017 -0.00007 0.00021 -0.00013 -0.00001 -0.00003 -0.00004 0.00006 -0.00001 0.00003 0.00005 0.00001 -0.00006 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00083 -0.00093 -0.00086 -0.00029 -0.00033 -0.00034 -0.00038 -0.00037 -0.00041 0.00092 0.00120 0.00094 0.00123 0.00013 0.00010 0.00003 0.00033 0.00030 0.00023 0.00019 0.00016 0.00009 -0.00026 -0.00036 -0.00019 -0.00049 -0.00058 -0.00041 -0.00036 -0.00045 -0.00029 -0.00008 0.00008 0.00027 0.00007 0.00024 0.00042 0.00009 0.00025 0.00044 0.00043 0.00038 0.00039 0.00052 0.00047 0.00048 0.00030 0.00025 0.00026 -0.00021 -0.00022 -0.00015 -0.00046 -0.00047 -0.00040 -0.00053 -0.00054 -0.00047 0.00064 0.00049 0.00036 0.00021 -0.00039 -0.00047 -0.00010 -0.00017 -0.00036 -0.00020 -0.00021 -0.00006 0.00028 0.00043 0.00012 0.00028 0.00009 0.00014 -0.00007 -0.00002 -0.00004 -0.00001 0.00011 0.00014 -0.00019 -0.00004 -0.00011 0.00004 -0.00008 0.00004 -0.00023 -0.00011 0.00019 0.00004 0.00014 -0.00001 0.00009 0.00005 0.00006 0.00002 -0.00002 0.00001 -0.00014 -0.00011 0.00028 -0.00017 0.00002 0.00006 0.00002 -0.00003 0.00001 -0.00023 0.00000 0.00012 0.00000 0.00001 0.00017 -0.00003 0.00000 -0.00015 -0.00001 0.00004 0.00000 0.00001 0.00004 -0.00003 -0.00004 0.00005 0.00003 0.00003 0.00004 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00004 0.00000 0.00001 -0.00008 -0.00002 0.00010 -0.00008 -0.00011 0.00013 -0.00020 0.00008 0.00010 0.00000 -0.00011 0.00024 -0.00008 0.00013 -0.00010 -0.00005 -0.00004 0.00010 0.00000 0.00028 -0.00025 -0.00008 0.00010 -0.00011 0.00002 -0.00004 0.00022 -0.00016 0.00009 -0.00005 -0.00017 0.00009 0.00008 -0.00003 0.00004 0.00006 -0.00010 -0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00004 0.00001 0.00003 -0.00004 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00004 -0.00004 0.00000 0.00002 -0.00003 -0.00133 -0.00143 -0.00138 -0.00034 -0.00034 -0.00034 -0.00035 -0.00034 -0.00034 0.00308 0.00356 0.00308 0.00356 0.00017 -0.00002 -0.00007 0.00031 0.00011 0.00007 0.00044 0.00024 0.00020 -0.00068 -0.00105 -0.00101 -0.00066 -0.00102 -0.00098 -0.00085 -0.00121 -0.00117 0.00014 0.00018 0.00045 0.00042 0.00046 0.00073 0.00038 0.00042 0.00069 0.00070 0.00056 0.00075 0.00095 0.00081 0.00100 0.00086 0.00072 0.00092 -0.00050 -0.00045 -0.00038 -0.00059 -0.00054 -0.00047 -0.00067 -0.00062 -0.00055 0.00122 0.00123 0.00075 0.00076 -0.00083 -0.00094 -0.00034 -0.00045 -0.00060 -0.00039 -0.00061 -0.00039 0.00035 0.00094 0.00036 0.00095 0.00004 0.00010 -0.00018 -0.00012 0.00014 0.00009 0.00036 0.00031 -0.00024 0.00001 -0.00013 0.00012 -0.00005 0.00016 -0.00062 -0.00041 0.00039 0.00013 0.00033 0.00007 0.00017 0.00001 0.00022 0.00005 -0.00021 -0.00005 -0.00043 -0.00027 2.84269 2.65845 2.37498 2.62396 2.68236 1.92788 2.90795 2.94035 2.08385 2.92711 2.09337 2.08409 2.95413 2.08552 2.08639 2.93663 2.08640 2.09029 2.08618 2.09105 2.74334 2.65396 2.74146 2.71359 2.70818 2.71102 2.69311 2.06255 2.64119 2.07271 2.63521 2.07065 2.06989 2.63644 2.07217 2.70047 2.06991 2.06969 2.01841 2.23529 1.98574 2.06205 1.84735 1.92513 1.86576 1.84729 2.00260 1.97201 1.81421 1.89357 1.95205 1.91874 1.99650 1.88628 1.85458 1.90957 1.92939 1.95354 1.95359 1.86383 1.79994 1.97207 1.91259 1.96896 1.92594 1.88362 1.83556 1.95955 1.92143 1.96181 1.91390 1.87194 2.17402 1.87539 2.23375 2.05636 2.12604 2.10078 2.06378 2.15840 2.06101 2.09386 2.07981 2.10952 2.09851 2.08182 2.10285 2.11892 2.11496 2.04929 2.09485 2.07771 2.11063 2.11458 2.07001 2.09860 2.11741 2.06521 2.10056 2.10030 2.09223 2.09066 2.08891 2.10290 2.09137 -2.81162 1.48099 -0.66930 0.03201 -3.11681 -3.12014 0.01390 0.00542 3.13947 -3.13468 0.00861 0.02355 -3.11634 -1.49145 2.75022 0.67128 0.55222 -1.48929 2.71495 2.73897 0.69746 -1.38148 1.79924 -0.31284 -2.36065 -0.19138 -2.30346 1.93192 -2.39688 1.77423 -0.27358 -0.69924 -2.83035 1.35176 1.32464 -0.80647 -2.90754 -2.83284 1.31924 -0.78184 -0.24091 -2.37951 1.81952 1.84267 -0.29593 -2.38009 -2.34868 1.79591 -0.28825 0.57720 2.71434 -1.48831 2.71040 -1.43564 0.64489 -1.46439 0.67276 2.75329 -3.13485 0.00676 0.00507 -3.13651 3.13685 -0.00394 -0.00300 3.13939 -0.00357 3.13920 3.13801 -0.00241 -3.13982 0.00452 0.00179 -3.13706 0.00000 -3.14070 3.14040 -0.00030 0.00111 -3.14121 -3.13930 0.00157 -0.00072 -3.14101 3.14007 -0.00022 0.00019 -3.14089 3.13914 -0.00194 0.00222 -3.14070 -3.14029 -0.00002 0.00090 3.14140 -3.13996 0.00054 -0.00157 3.14111 3.13951 -0.00099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.008907 0.001568 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.241401e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 4 9 9 9 10 29 5 6 20 7 21 22 8 23 24 8 25 26 27 28 11 13 12 14 15 17 16 30 18 31 16 32 33 19 34 19 35 36 1.5041 1.4069 1.2568 1.3885 1.4194 1.0202 1.5388 1.5561 1.1027 1.5489 1.1078 1.1028 1.5632 1.1036 1.1041 1.5541 1.1041 1.1061 1.104 1.1065 1.4517 1.4044 1.4507 1.4359 1.4331 1.4346 1.4251 1.0915 1.3977 1.0968 1.3945 1.0957 1.0953 1.3952 1.0965 1.429 1.0953 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 9 9 10 1 1 1 5 5 6 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 8 8 25 6 6 6 7 7 27 1 1 2 3 3 11 10 10 12 11 11 15 10 10 16 11 11 18 12 12 16 13 13 15 12 12 19 14 14 19 17 17 18 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 10 29 29 5 6 20 6 20 20 7 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 2 3 3 11 13 13 12 14 14 15 17 17 16 30 30 18 31 31 16 32 32 15 33 33 19 34 34 19 35 35 18 36 36 115.6506 128.0739 113.7686 118.1515 105.8519 110.2942 106.9119 105.8373 114.7344 112.9879 103.9528 108.48 111.8488 109.9287 114.3969 108.0788 106.2621 109.4047 110.5455 111.9134 111.9467 106.7943 103.1234 112.9978 109.5825 112.8151 110.336 107.9326 105.1647 112.2772 110.0998 112.398 109.6538 107.2563 124.56 107.4483 127.9903 117.8223 121.8112 120.3665 118.2466 123.6662 118.0871 119.9675 119.1637 120.8688 120.2354 119.2776 120.487 121.4057 121.1798 117.4145 120.0272 119.0439 120.9288 121.1564 118.6041 120.2394 121.3194 118.3283 120.3524 120.3383 119.8736 119.7881 119.6857 120.4857 119.8286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 4 4 10 10 29 29 9 9 29 29 1 1 1 6 6 6 20 20 20 1 1 1 5 5 5 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 13 13 3 3 11 11 10 10 14 14 10 10 12 12 11 11 17 17 11 11 15 15 10 10 30 30 11 11 31 31 12 12 32 32 12 12 34 34 14 14 35 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 4 4 4 9 9 9 9 9 9 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 5 6 20 2 3 1 2 1 2 11 13 11 13 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 12 14 12 14 16 30 16 30 15 17 15 17 18 31 18 31 16 32 16 32 19 34 19 34 15 33 15 33 19 35 19 35 13 33 13 33 18 36 18 36 17 36 17 -161.0174 84.9362 -38.2691 1.8536 -178.5603 -178.7511 0.8163 0.3304 179.8979 -179.7803 0.2897 1.173 -178.757 -85.464 157.5776 38.4654 31.622 -85.3364 155.5514 156.9062 39.9479 -79.1644 103.128 -17.8643 -135.1975 -10.9276 -131.9199 110.7469 -137.2822 101.7254 -15.6078 -40.0716 -162.1775 77.4245 75.8725 -46.2334 -166.6314 -162.3315 75.5627 -44.8353 -13.8431 -136.3677 104.2076 105.5225 -17.0021 -136.4268 -134.6188 102.8566 -16.5681 33.0995 155.5461 -85.2519 155.3282 -82.2252 36.9767 -83.8648 38.5818 157.7838 -179.6836 0.3167 0.2475 -179.7523 179.776 -0.1719 -0.1522 179.8998 -0.1702 179.8849 179.8295 -0.1153 -179.9181 0.2052 0.0821 -179.7946 -0.0023 -179.9544 179.9415 -0.0105 0.0552 -179.9835 -179.8891 0.0721 -0.0273 -179.9672 179.92 -0.0199 0.0139 -179.9689 179.8951 -0.0877 0.1047 -179.9564 -179.9442 -0.0053 0.0419 179.9884 -179.9186 0.028 -0.0774 179.9757 179.9054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.87585 0.90443 0.14907 0.14668 0.16809 1.17428 0.81421 0.72806 0.61220 0.88662 0.92520 0.86396 0.12984 0.22225 0.10228 1.17429 0.81427 0.72683 0.59790 0.90060 0.89582 0.86707 0.18769 0.14831 0.13114 1.17429 0.81425 0.72607 0.60830 0.88376 0.87152 0.90757 0.13927 0.12759 0.20037 1.17441 0.81426 0.79890 0.11873 0.84892 0.86123 0.80017 0.10220 0.08991 0.14529 1.17436 0.81392 0.76369 0.30097 0.82049 0.94115 0.82043 -0.08388 -0.09635 0.19413 1.17427 0.81377 0.74816 0.47613 0.91603 0.91311 0.80656 -0.11780 -0.07906 0.20937 1.17433 0.81380 0.75705 0.42960 0.91799 0.92606 0.77713 -0.31695 -0.10145 0.19306 1.17429 0.81407 0.74710 0.56101 0.95151 0.91612 0.78357 0.09812 0.09899 0.23807 1.17432 0.81400 0.75078 0.51094 0.93784 0.91447 0.78492 0.14787 0.04278 0.25116 1.17432 0.81402 0.75089 0.53291 0.94646 0.90877 0.78444 0.21193 0.10060 0.24801 1.17437 0.81407 0.75324 0.53340 0.92246 0.94227 0.75920 -0.04347 0.14830 0.23823 1.17436 0.81398 0.75459 0.53678 0.93201 0.93161 0.76369 0.15482 0.12512 0.23896 1.17437 0.81410 0.75301 0.52942 0.91674 0.94025 0.76743 -0.01013 0.16113 0.23463 1.17437 0.81413 0.75423 0.51740 0.92604 0.93184 0.76788 0.09073 0.02836 0.23756 0.51369 0.21399 0.51602 0.26443 0.50947 0.24626 0.50999 0.26194 0.51475 0.24167 0.51717 0.25740 0.51652 0.26247 0.51649 0.26079 0.51670 0.26095 0.48884 0.18409 0.50485 0.19479 0.52487 0.28452 0.51959 0.23990 0.51838 0.25150 0.51902 0.23775 0.51917 0.24829 0.51892 0.24866 0.7972 -2.1866 0.5809 2.3988 -92.1141 -107.0904 -115.4292 -1.7575 -0.8410 -1.3998 12.7638 -2.2125 -10.5513 -1.7575 -0.8410 -1.3998 -47.6698 -21.3832 -1.2868 -42.7405 -2.6887 1.7892 7.9306 -4.0945 4.3747 9.4024 -7717.1998 -1299.3596 -356.4176 62.5518 -68.1232 22.5709 68.7032 23.1271 108.2802 -1560.1788 -1511.6604 -309.8161 0.9910 3.4213 4.3714 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 0 238.17669999999987 AuxInfo=1/0/N:19,7,8,18,16,17,15,5,6,14,13,12,4,11,10,9,3,2,1/E:(2,3)(8,9)/CRV:1.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.3,15.3,16.3,18.1/rA:36OO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s1s2s3;s3;s10;s11;s10;s11;s12;s13s15;s12;s14;s17s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358981 0.000000 2.253605 2.378162 0.000000 1.504140 2.789708 3.647795 0.000000 2.427933 4.239519 4.651269 1.538815 0.000000 2.511465 3.361706 4.372567 1.556088 2.469074 0.000000 3.066957 5.061472 5.181434 2.432376 1.548898 2.475809 0.000000 3.395833 4.825432 5.407995 2.495441 2.430494 1.563169 1.554076 0.000000 1.406881 1.256770 1.388506 2.464515 3.710628 3.232567 4.409200 4.458129 0.000000 3.641644 3.040104 1.419434 4.957444 6.041590 5.592715 6.587968 6.722166 2.524590 0.000000 4.666004 4.467863 2.458793 6.101385 7.004887 6.737747 7.418008 7.697546 3.790964 1.451690 0.000000 6.025306 5.462110 3.776514 7.411977 8.392399 8.002879 8.838472 9.041907 5.009561 2.491082 1.450743 0.000000 4.373293 2.935278 2.467564 5.437942 6.711424 5.980917 7.379167 7.306329 3.017681 1.404435 2.478143 2.849037 0.000000 4.767531 5.240807 2.910833 6.270150 6.903448 6.932674 7.146114 7.632716 4.287567 2.545677 1.435940 2.475512 3.813255 0.000000 6.478742 5.377472 4.273098 7.721153 8.870065 8.257311 9.429559 9.466653 5.256642 2.853869 2.497081 1.433093 2.456004 3.791089 0.000000 5.783889 4.297160 3.765586 6.861398 8.130223 7.363239 8.784174 8.693151 4.440999 2.453378 2.856005 2.449183 1.425107 4.290741 1.394505 0.000000 7.142454 6.828326 4.946849 8.588430 9.446574 9.183258 9.799921 10.102495 6.263871 3.802179 2.488193 1.434593 4.283606 2.825926 2.494289 3.763892 0.000000 6.108047 6.627574 4.308335 7.611164 8.145567 8.252572 8.303693 8.855392 5.684689 3.818433 2.471247 2.848618 4.948776 1.397674 4.281707 5.125338 2.441975 0.000000 7.186875 7.325527 5.166049 8.682992 9.349717 9.300353 9.577644 10.030683 6.550052 4.318576 2.867744 2.466839 5.143882 2.452190 3.774568 4.915928 1.395157 1.429008 0.000000 2.107950 2.450036 3.876852 1.102726 2.236953 2.231074 3.415682 3.376238 2.558236 5.031723 6.298689 7.509346 5.270609 6.661774 7.646671 6.660498 8.767149 8.034578 9.001690 0.000000 3.361806 4.799085 5.569673 2.162346 1.107762 2.906301 2.189953 2.793050 4.502628 6.918913 7.960482 9.315135 7.456769 7.934413 9.701473 8.871777 10.415486 9.192034 10.371131 2.454048 0.000000 2.528272 4.494168 4.513411 2.201680 1.102850 3.422623 2.241992 3.428267 3.796086 5.882029 6.714487 8.109778 6.667557 6.499780 8.682924 8.050471 9.083964 7.677732 8.907707 2.734352 1.789318 0.000000 2.500745 3.086813 3.876880 2.186442 3.289752 1.103625 3.129246 2.224669 2.908282 4.981550 6.083831 7.296484 5.367108 6.327729 7.544983 6.697152 8.461808 7.627016 8.612866 2.842906 3.912433 4.088919 0.000000 3.347592 3.565081 5.069803 2.201427 3.151345 1.104073 3.336462 2.225428 3.805926 6.173235 7.427144 8.607462 6.333405 7.776596 8.697112 7.674144 9.861794 9.126570 10.097028 2.390536 3.245228 4.153632 1.772313 0.000000 4.108955 6.124465 6.213031 3.417853 2.225835 3.438014 1.104079 2.228182 5.476974 7.626671 8.396684 9.831826 8.453391 8.023754 10.473633 9.857348 10.739520 9.114165 10.434205 4.300201 2.492512 2.732359 4.152358 4.156737 0.000000 2.870358 5.071936 4.699277 2.808163 2.184265 2.920239 1.106113 2.198504 4.202653 6.083809 6.745749 8.180470 7.029124 6.325308 8.897177 8.391544 9.041116 7.407568 8.718315 3.883094 3.091857 2.500344 3.220181 3.950147 1.787319 0.000000 3.960206 5.361155 5.712732 3.365718 3.395933 2.229479 2.222907 1.103956 4.929723 6.961560 7.831003 9.149727 7.594123 7.696907 9.624656 8.928614 10.141303 8.846891 10.018125 4.298074 3.864457 4.290944 2.412567 2.879329 2.751380 2.455180 0.000000 4.284981 5.510180 6.370747 3.119913 2.879235 2.203802 2.190048 1.106530 5.310522 7.675367 8.715745 10.045880 8.162678 8.697008 10.402741 9.553350 11.144295 9.935650 11.105071 3.776077 2.809337 3.937068 3.036003 2.374801 2.443394 3.082504 1.779851 0.000000 2.258789 3.213110 1.020205 3.761975 4.469984 4.522055 4.841860 5.291986 2.027471 2.102870 2.606902 4.048366 3.369780 2.508810 4.827821 4.554876 4.999997 3.857713 4.936808 4.208138 5.483662 4.202278 4.078759 5.378233 5.802194 4.193733 5.537540 6.311318 0.000000 4.108916 2.191990 2.698421 4.918967 6.298599 5.411487 7.053383 6.846295 2.703088 2.159402 3.464119 3.940491 1.091461 4.699743 3.441718 2.191007 5.375065 5.923465 6.211026 4.599361 6.929676 6.375569 4.877058 5.606817 8.135002 6.860348 7.214847 7.606277 3.709261 0.000000 4.049690 4.985836 2.615903 5.541492 6.017681 6.227715 6.182842 6.780928 3.871499 2.821480 2.212638 3.484220 4.214883 1.096829 4.700948 4.975176 3.921805 2.137333 3.429083 6.052070 7.075612 5.589219 5.705412 7.149674 7.013635 5.322237 6.854836 7.848208 1.875613 4.924754 0.000000 7.571612 6.388601 5.368792 8.798160 9.960132 9.311030 10.522429 10.536339 6.334760 3.949602 3.484193 2.186112 3.453458 4.659738 1.095737 2.171634 2.714908 4.906789 4.106077 8.691576 10.780165 9.766415 8.578886 9.715951 11.567601 9.983273 10.673789 11.466937 5.905963 4.352603 5.642470 0.000000 6.484373 4.693486 4.638175 7.409667 8.754765 7.849944 9.468613 9.263630 5.092011 3.433495 3.951167 3.446183 2.173785 5.386069 2.164002 1.095337 4.654781 6.195735 5.892601 7.085278 9.410596 8.741572 7.205493 8.019679 10.552808 9.166256 9.527389 10.053382 5.505729 2.503340 6.054332 2.509320 0.000000 8.137862 7.632773 5.909857 9.557196 10.469010 10.129570 10.850315 11.102863 7.179959 4.668923 3.473860 2.180228 4.904006 3.922431 2.703217 4.091868 1.096541 3.441726 2.166790 9.677979 11.417561 10.118729 9.383859 10.756642 11.804941 10.109141 11.135088 12.134186 6.043555 5.977750 5.018339 2.460634 4.798023 0.000000 6.485631 7.328515 4.956407 7.966285 8.316809 8.605074 8.355443 9.028938 6.281206 4.705468 3.460708 3.943958 5.926768 2.162950 5.377042 6.196241 3.431413 1.095345 2.190221 8.489845 9.381648 7.791725 8.027506 9.550955 9.068277 7.390397 8.975220 10.112696 4.318916 6.852497 2.448374 5.984039 7.273993 4.344467 0.000000 8.205627 8.417931 6.235519 9.707212 10.309465 10.317497 10.485701 10.983210 7.622654 5.413803 3.962920 3.460825 6.212252 3.439646 4.659465 5.889329 2.167116 2.190563 1.095230 10.054961 11.342563 9.831099 9.625445 11.139505 11.300433 9.584398 10.931016 12.067290 5.947492 7.286977 4.320152 4.805183 6.815366 2.504895 2.517944 0.000000 0.8463683 0.1654337 0.1439447 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= 217 217 217 217 217 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 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= 11026 NPrTT= 56395 LenC2= 9448 LenP2D= 30287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.05D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 218 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -823.661654330826 -823.647206276108 0.014448054718 -823.923108050650 -0.275901774542 -823.854217795476 0.068890255174 -824.025369144471 -0.171151348994 -824.046274784664 -0.020905640193 -824.046966520811 -0.000691736147 -824.047072301868 -0.000105781057 -824.047076913731 -0.000004611863 -824.047173377031 -0.000096463300 -824.047173442124 -0.000000065093 -824.047173788485 -0.000000346361 -824.047173901229 -0.000000112744 -824.047173928110 -0.000000026881 -824.047173929991 -0.000000001881 -824.047173930076 -0.000000000085 -824.047173930078 -0.000000000002 -824.047173930096 -0.000000000018 -824.047173930 18 8.206760613062e+02 -4.578835498124e+03 1.604516683169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.13650313e-01 -8.60284101e-01 2.28532106e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 -0.002916092 -0.011853838 -0.000336272 0.005322535 0.064195823 -0.012081992 -0.008156307 0.007484328 -0.001051695 -0.008699571 -0.004180461 -0.004296183 0.005362982 -0.003547945 -0.009675026 0.002256014 0.008927876 0.006811443 0.006833550 -0.010354520 0.001725491 0.009378321 0.002765878 0.006426446 -0.018041674 -0.060146792 0.013094118 0.012842391 -0.020705329 0.003191989 0.013968762 -0.000946065 -0.000807621 -0.015779408 0.006560157 -0.000132173 0.003251144 0.020146232 -0.004096649 0.015209737 0.010458976 -0.003099791 -0.013691868 -0.007850332 0.002484631 0.009318634 0.010063729 -0.002649407 0.000122406 0.015707720 -0.003010049 -0.011061827 -0.011748391 0.003070358 -0.002124296 -0.016794447 0.003350850 0.001036517 -0.001819859 0.002716545 0.001303752 0.001264053 -0.000723631 0.000264814 0.004163261 0.000414396 -0.000409148 -0.001942083 -0.003113331 -0.000095769 0.001014677 -0.000121591 0.001871265 -0.001061355 0.000295523 -0.000829190 -0.000222643 0.000756124 0.001116634 0.000162295 0.001627446 0.000563761 0.000752258 -0.001447766 0.004761225 0.008679835 -0.002045251 -0.001528117 -0.004437618 0.000959604 0.001259504 -0.005347365 0.000927445 -0.005178505 0.001920233 0.000030415 -0.001016453 0.002902545 -0.000479529 -0.004199050 0.002001921 -0.000071106 0.001557235 -0.004401925 0.000721111 -0.003873908 -0.001810829 0.000635130 0.064195823 0.010896849 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -824.060502898936 -824.060538725946 -0.000035827011 -824.060706763283 -0.000168037337 -824.060706546886 0.000000216397 -824.060707196553 -0.000000649667 -824.060707287134 -0.000000090581 -824.060707338427 -0.000000051294 -824.060707342476 -0.000000004048 -824.060707342541 -0.000000000065 -824.060707342582 -0.000000000041 -824.060707343 10 8.199250056842e+02 -4.567257902600e+03 1.599141628306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 -18.797211 -18.751386 -14.046936 -10.049514 -9.958695 -9.956985 -9.925407 -9.920008 -9.916577 -9.912841 -9.910453 -9.909656 -9.905553 -9.901308 -9.898217 -9.897734 -9.894740 -9.893649 -9.892956 -1.007842 -0.927327 -0.874877 -0.793863 -0.760305 -0.745665 -0.705663 -0.675279 -0.663640 -0.645329 -0.641374 -0.590550 -0.568231 -0.561382 -0.525386 -0.516529 -0.514827 -0.490087 -0.477886 -0.458859 -0.441470 -0.439322 -0.426194 -0.412785 -0.410772 -0.396613 -0.389158 -0.384380 -0.374882 -0.373167 -0.355493 -0.354723 -0.342986 -0.334598 -0.325721 -0.311934 -0.303205 -0.302299 -0.300098 -0.299331 -0.298338 -0.288699 -0.282060 -0.278232 -0.246452 -0.234870 -0.229150 -0.224426 -0.182867 -0.072600 -0.043560 -0.026000 0.012664 0.044496 0.051066 0.058410 0.080957 0.101495 0.106336 0.109049 0.113443 0.114344 0.121995 0.127092 0.129125 0.131151 0.136006 0.143204 0.148889 0.152687 0.160502 0.179011 0.182639 0.186973 0.194109 0.199573 0.208079 0.212251 0.218788 0.221225 0.229739 0.231054 0.241018 0.243197 0.251974 0.258078 0.268052 0.272973 0.277992 0.281724 0.287671 0.293078 0.296247 0.299468 0.309979 0.315619 0.320885 0.328573 0.337499 0.342611 0.346511 0.350186 0.358085 0.363650 0.371072 0.377059 0.381012 0.383916 0.388513 0.394828 0.398881 0.402838 0.410971 0.414177 0.417416 0.422621 0.426229 0.433076 0.440567 0.446443 0.452916 0.458190 0.470096 0.483657 0.489220 0.493475 0.507144 0.530106 0.554248 0.563984 0.568882 0.580750 0.590006 0.606690 0.614699 0.628135 0.636935 0.642529 0.662269 0.684441 0.709962 0.743709 0.752068 0.759133 0.781096 0.795940 0.843108 0.860373 0.872566 0.879286 0.897387 0.914350 0.931764 0.940913 0.946201 0.957703 0.972585 0.997362 0.999941 1.003879 1.021079 1.028213 1.030578 1.059457 1.085058 1.090996 1.115334 1.118178 1.140420 1.171492 1.176087 1.183289 1.201022 1.211627 1.225016 1.248090 1.312888 1.323558 1.358738 1.363647 1.407035 1.449577 1.464686 1.500514 1.708577 1.780199 22.265552 22.391751 22.459439 22.476964 22.566927 22.573088 22.583055 22.612034 22.620068 22.658203 22.658866 22.671318 22.687847 22.716815 22.764338 22.789466 31.496723 41.532569 41.547289 29.115954 29.117256 22.044374 15.958723 15.955988 15.960009 15.953501 15.953786 15.954522 15.955712 15.955457 15.954626 15.955345 15.954317 15.954019 15.956847 15.957453 15.958650 15.958296 2.399880 2.761377 2.021004 1.524840 1.411920 1.525702 1.648575 1.639767 1.645019 1.447829 1.577469 1.672306 1.490357 1.498437 1.598273 1.570601 1.320198 1.378194 1.450144 1.401812 1.231369 1.090593 1.379685 1.452045 1.301083 1.454539 1.312248 1.774456 1.423956 1.217836 1.177441 1.223255 1.671794 1.344894 1.441127 1.296123 1.428181 1.357095 1.479010 1.280892 1.303016 1.663273 1.147835 1.236238 2.209492 1.436291 2.448497 1.176133 1.445568 1.477254 1.432389 1.917148 1.917873 1.875078 1.654003 1.757060 1.330006 1.181967 1.235287 1.103070 1.256154 1.414714 1.192951 1.279244 1.159793 1.365249 1.835441 1.584496 1.163786 1.281228 1.232512 1.451039 1.576813 1.562657 1.476336 1.591943 1.395952 1.378390 1.368819 1.045701 1.387332 1.208617 1.387704 1.273139 1.371490 1.495612 1.302749 1.565660 1.655438 1.328973 1.876082 1.376895 1.591660 1.345892 1.419789 1.930573 1.605879 1.497432 1.544428 1.609965 1.466721 1.845166 1.595041 1.856063 1.872641 1.602236 1.710062 1.729565 1.186033 2.230696 1.782103 1.586445 1.663903 1.625981 2.038157 1.995736 2.276077 1.963147 2.293782 2.275319 2.617403 2.182368 2.125884 1.875382 2.027736 1.615370 2.120209 2.607654 2.135278 1.857848 1.862460 2.290287 2.206616 2.289089 2.190962 2.590929 2.790648 2.947632 2.301865 2.514295 2.985491 2.497735 2.573511 2.288243 2.008137 2.245043 2.583250 2.764101 2.822189 2.663707 2.937302 2.907575 2.913371 2.992806 2.919263 2.971272 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0.71900 -0.08895 0.02771 0.17286 -1.37608 -0.70597 0.41655 -0.24834 1.50268 -0.41352 1.78382 -0.26321 0.42254 0.44343 0.42760 -0.40257 -0.87699 1.38275 0.42300 -0.10424 0.05411 0.41726 -0.00832 -0.45407 0.00761 0.23864 0.11541 0.57567 -1.12583 -0.53020 -0.18872 -0.74348 -0.22345 0.14909 0.06401 -0.04636 -0.27633 0.04260 -0.84741 0.01942 -1.01289 1.90448 0.48365 -0.93934 -2.08241 1.18097 -0.25842 0.14201 0.47908 0.60204 1.52408 -0.09243 0.20658 -0.91650 -1.60933 -2.09720 -0.08882 -0.08045 0.00842 -0.04797 0.00790 -0.00315 -0.09195 0.05056 -0.06647 0.00955 0.00065 0.01109 0.01722 0.00858 0.00121 -0.02791 0.09351 0.04318 -0.02191 -0.00102 -0.00474 0.00060 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13238 0.85932 0.94584 0.90701 0.97964 1.15910 1.28074 0.20183 0.38037 0.48572 1.13251 0.85919 0.97258 0.85713 1.28708 1.03160 1.06693 0.42611 0.23331 0.40301 1.15907 0.83120 0.81874 0.73791 0.96328 1.00143 1.17557 0.11917 0.19798 0.46588 1.17454 0.81399 0.75144 0.57391 0.68136 0.91176 0.92265 -0.01893 0.07264 0.12151 1.17430 0.81419 0.72648 0.64028 0.90257 0.86875 0.89246 0.16825 0.12914 0.13689 1.17431 0.81423 0.72750 0.61897 0.89971 0.90158 0.85778 0.18326 0.16577 0.09981 1.17432 0.81427 0.72704 0.61381 0.91859 0.88723 0.84429 0.23576 0.13323 0.08693 1.17432 0.81428 0.72526 0.61875 0.89603 0.84363 0.90821 0.17353 0.08699 0.18996 1.17449 0.81429 0.79921 0.14373 0.83449 0.84787 0.79042 0.10853 0.08451 0.15537 1.17436 0.81396 0.76211 0.31983 0.81401 0.94110 0.81904 -0.08559 -0.09394 0.19594 1.17430 0.81380 0.74663 0.49809 0.90639 0.90748 0.80268 -0.13271 -0.08556 0.21192 1.17436 0.81383 0.75638 0.44494 0.90698 0.92343 0.77398 -0.31968 -0.10361 0.19583 1.17432 0.81408 0.74860 0.56566 0.94689 0.90994 0.77745 0.10153 0.10740 0.24121 1.17435 0.81403 0.74948 0.53365 0.92947 0.90969 0.78026 0.15796 0.03340 0.25653 1.17435 0.81404 0.75010 0.55326 0.93815 0.90487 0.77894 0.20652 0.09888 0.25221 1.17440 0.81410 0.75346 0.54128 0.91318 0.93941 0.75488 -0.03953 0.14124 0.24060 1.17439 0.81400 0.75358 0.55512 0.92795 0.92322 0.75977 0.15321 0.12087 0.24305 1.17441 0.81412 0.75326 0.53830 0.90855 0.93482 0.76187 -0.00601 0.15608 0.23825 1.17441 0.81415 0.75423 0.52826 0.92119 0.92421 0.76255 0.08318 0.03903 0.24247 0.51532 0.21958 0.51150 0.28655 0.51187 0.24769 0.51185 0.25232 0.51371 0.25816 0.51545 0.25830 0.51357 0.26957 0.51529 0.26714 0.51548 0.26956 0.49240 0.17671 0.50643 0.19227 0.52106 0.28618 0.51571 0.24613 0.51591 0.25679 0.51585 0.24496 0.51614 0.25542 0.51587 0.25409 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 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 -0.331943 -0.269466 -0.470239 -0.004883 -0.453303 -0.442916 -0.435485 -0.430960 0.247098 0.339173 0.156971 0.433552 -0.387105 -0.338824 -0.471319 -0.233034 -0.425154 -0.273655 -0.243667 0.265100 0.201955 0.240437 0.235831 0.228129 0.226252 0.216856 0.217568 0.214953 0.330883 0.301299 0.192765 0.238160 0.227299 0.239186 0.228444 0.230043 0.00000 2.76567127e-01 -8.99399456e-01 2.02792837e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7030 -2.2860 0.5154 2.4466 -90.7934 -108.1022 -116.1005 -2.1256 -1.6296 -0.8224 14.2053 -3.1035 -11.1018 -2.1256 -1.6296 -0.8224 -42.5954 -25.6447 -1.5588 -47.3015 -1.4557 2.0274 5.3151 -4.4890 5.1020 9.4221 -7370.6550 -1396.3483 -377.8039 40.0045 -42.8919 -5.2717 86.0304 76.3012 123.4210 -1529.4448 -1484.1598 -331.9481 8.5472 14.4855 0.0137 0 -824.0607073 8.553E-9 1.954E-5 10.5613096,-2.3073948,-8.2539148,-1.5803598,-1.2115419,-0.6114638 C01 [X(C16H17N1O2)] 0.2765671 -0.8993995 0.2027928 @ -0.000074812 0.000024085 -0.000014579 -0.000005365 0.000005916 0.000010831 -0.000007077 -0.000026650 -0.000010510 0.000041789 0.000005777 0.000063611 0.000023017 0.000012295 -0.000043005 -0.000030408 0.000004258 -0.000023568 -0.000016735 0.000039656 0.000053837 0.000029320 -0.000056417 -0.000024050 0.000059393 -0.000025437 -0.000002980 0.000012379 0.000027445 0.000007674 -0.000024044 0.000010023 0.000012946 0.000031818 -0.000007732 -0.000007508 0.000015969 -0.000016626 -0.000015128 -0.000013712 -0.000022042 0.000001951 0.000000736 0.000019139 -0.000003550 -0.000019315 -0.000000279 0.000003318 -0.000010248 -0.000008238 0.000002316 0.000024134 0.000003326 -0.000006020 -0.000014185 0.000020413 -0.000002395 -0.000012596 -0.000006341 0.000002969 0.000004953 -0.000016660 -0.000012402 -0.000001193 0.000001263 0.000005060 -0.000001485 0.000022332 -0.000016397 0.000006182 -0.000007674 0.000016426 -0.000005542 -0.000004045 0.000000055 0.000004720 -0.000030695 0.000007436 0.000000488 0.000008359 0.000002095 -0.000001564 0.000000144 0.000000629 -0.000009316 0.000010227 -0.000016436 -0.000005144 0.000005133 0.000004524 -0.000000560 0.000001574 0.000008579 -0.000001227 0.000000103 -0.000001900 0.000007157 0.000003150 -0.000001975 0.000000767 0.000006587 -0.000002798 -0.000008962 0.000000370 0.000001922 0.000000670 -0.000002739 -0.000000978 238.17669999999987 AuxInfo=1/0/N:19,7,8,18,16,17,15,5,6,14,13,12,4,11,10,9,3,2,1/E:(2,3)(8,9)/CRV:1.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.3,15.3,16.3,18.1/rA:36OO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s1s2s3;s3;s10;s11;s10;s11;s12;s13s15;s12;s14;s17s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000258070 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:19,7,8,18,16,17,15,5,6,14,13,12,4,11,10,9,3,2,1/E:(2,3)(8,9)/CRV:1.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.3,15.3,16.3,18.1/rA:36OO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s1s2s3;s3;s10;s11;s10;s11;s12;s13s15;s12;s14;s17s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13431.inp" -scrdir="/scratch/" chk=000258070-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000258070 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 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 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 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 (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| 0.000313 0.000077 0.080261 0.028811 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.042383e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1324.1305793586 224 524 224 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 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 0 238.17669999999987 AuxInfo=1/0/N:19,7,8,18,16,17,15,5,6,14,13,12,4,11,10,9,3,2,1/E:(2,3)(8,9)/CRV:1.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.3,15.3,16.3,18.1/rA:36OO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s1s2s3;s3;s10;s11;s10;s11;s12;s13s15;s12;s14;s17s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358980 0.000000 2.253604 2.378161 0.000000 1.504140 2.789708 3.647794 0.000000 2.427934 4.239519 4.651269 1.538815 0.000000 2.511466 3.361707 4.372567 1.556088 2.469075 0.000000 3.066957 5.061472 5.181434 2.432376 1.548898 2.475809 0.000000 3.395833 4.825433 5.407994 2.495441 2.430494 1.563169 1.554077 0.000000 1.406881 1.256770 1.388505 2.464515 3.710629 3.232568 4.409200 4.458129 0.000000 3.641644 3.040103 1.419434 4.957444 6.041591 5.592716 6.587968 6.722166 2.524590 0.000000 4.666004 4.467863 2.458794 6.101385 7.004888 6.737748 7.418008 7.697546 3.790964 1.451690 0.000000 6.025305 5.462110 3.776514 7.411976 8.392399 8.002879 8.838472 9.041907 5.009560 2.491082 1.450743 0.000000 4.373292 2.935277 2.467564 5.437941 6.711424 5.980917 7.379167 7.306329 3.017681 1.404435 2.478143 2.849037 0.000000 4.767531 5.240806 2.910833 6.270149 6.903449 6.932674 7.146114 7.632715 4.287567 2.545677 1.435940 2.475511 3.813255 0.000000 6.478741 5.377472 4.273098 7.721153 8.870065 8.257311 9.429559 9.466653 5.256642 2.853869 2.497081 1.433093 2.456004 3.791089 0.000000 5.783888 4.297159 3.765586 6.861398 8.130223 7.363239 8.784173 8.693151 4.440999 2.453378 2.856005 2.449183 1.425107 4.290741 1.394505 0.000000 7.142454 6.828326 4.946850 8.588430 9.446574 9.183258 9.799921 10.102495 6.263871 3.802180 2.488193 1.434594 4.283606 2.825926 2.494289 3.763892 0.000000 6.108047 6.627573 4.308335 7.611164 8.145568 8.252572 8.303692 8.855392 5.684688 3.818432 2.471247 2.848618 4.948776 1.397674 4.281707 5.125337 2.441975 0.000000 7.186874 7.325526 5.166049 8.682992 9.349717 9.300353 9.577643 10.030682 6.550051 4.318576 2.867743 2.466838 5.143882 2.452190 3.774567 4.915927 1.395156 1.429008 0.000000 2.107950 2.450037 3.876852 1.102726 2.236953 2.231073 3.415682 3.376238 2.558236 5.031724 6.298690 7.509347 5.270610 6.661775 7.646672 6.660498 8.767150 8.034578 9.001690 0.000000 3.361806 4.799086 5.569673 2.162346 1.107762 2.906301 2.189953 2.793051 4.502629 6.918913 7.960482 9.315135 7.456770 7.934413 9.701473 8.871777 10.415487 9.192034 10.371131 2.454048 0.000000 2.528273 4.494168 4.513410 2.201680 1.102850 3.422624 2.241992 3.428268 3.796085 5.882029 6.714487 8.109777 6.667557 6.499779 8.682923 8.050470 9.083964 7.677732 8.907706 2.734352 1.789318 0.000000 2.500744 3.086813 3.876880 2.186442 3.289752 1.103625 3.129245 2.224669 2.908282 4.981550 6.083832 7.296485 5.367108 6.327729 7.544983 6.697152 8.461809 7.627016 8.612865 2.842906 3.912432 4.088918 0.000000 3.347592 3.565082 5.069803 2.201427 3.151345 1.104073 3.336462 2.225428 3.805927 6.173236 7.427145 8.607462 6.333405 7.776596 8.697112 7.674144 9.861794 9.126570 10.097028 2.390535 3.245228 4.153632 1.772313 0.000000 4.108955 6.124465 6.213031 3.417853 2.225835 3.438014 1.104079 2.228182 5.476974 7.626670 8.396684 9.831826 8.453390 8.023754 10.473633 9.857347 10.739520 9.114164 10.434204 4.300200 2.492512 2.732359 4.152357 4.156737 0.000000 2.870358 5.071935 4.699276 2.808163 2.184265 2.920239 1.106113 2.198504 4.202653 6.083809 6.745749 8.180469 7.029123 6.325308 8.897176 8.391544 9.041115 7.407567 8.718314 3.883093 3.091857 2.500345 3.220180 3.950147 1.787319 0.000000 3.960207 5.361156 5.712732 3.365718 3.395933 2.229479 2.222907 1.103956 4.929723 6.961560 7.831003 9.149727 7.594123 7.696907 9.624656 8.928614 10.141303 8.846890 10.018124 4.298074 3.864457 4.290945 2.412567 2.879330 2.751379 2.455180 0.000000 4.284981 5.510181 6.370748 3.119914 2.879235 2.203802 2.190049 1.106531 5.310523 7.675368 8.715745 10.045880 8.162678 8.697008 10.402742 9.553351 11.144295 9.935650 11.105071 3.776077 2.809337 3.937068 3.036003 2.374801 2.443394 3.082504 1.779852 0.000000 2.258789 3.213110 1.020205 3.761975 4.469985 4.522056 4.841860 5.291986 2.027471 2.102870 2.606902 4.048366 3.369780 2.508809 4.827821 4.554876 4.999997 3.857713 4.936808 4.208139 5.483663 4.202278 4.078759 5.378234 5.802195 4.193733 5.537540 6.311319 0.000000 4.108916 2.191989 2.698421 4.918966 6.298599 5.411487 7.053383 6.846294 2.703088 2.159403 3.464120 3.940492 1.091462 4.699744 3.441719 2.191007 5.375066 5.923465 6.211026 4.599361 6.929676 6.375569 4.877059 5.606817 8.135002 6.860347 7.214847 7.606278 3.709261 0.000000 4.049690 4.985836 2.615904 5.541492 6.017682 6.227715 6.182842 6.780928 3.871499 2.821480 2.212639 3.484220 4.214883 1.096829 4.700948 4.975176 3.921805 2.137333 3.429082 6.052071 7.075612 5.589218 5.705412 7.149675 7.013635 5.322237 6.854836 7.848208 1.875613 4.924754 0.000000 7.571612 6.388601 5.368792 8.798160 9.960133 9.311031 10.522429 10.536339 6.334760 3.949602 3.484192 2.186112 3.453458 4.659738 1.095737 2.171635 2.714908 4.906789 4.106076 8.691576 10.780165 9.766415 8.578887 9.715952 11.567601 9.983273 10.673790 11.466938 5.905963 4.352604 5.642470 0.000000 6.484372 4.693486 4.638175 7.409667 8.754765 7.849944 9.468612 9.263630 5.092011 3.433495 3.951167 3.446182 2.173785 5.386069 2.164001 1.095337 4.654781 6.195734 5.892600 7.085278 9.410596 8.741571 7.205493 8.019679 10.552808 9.166256 9.527390 10.053383 5.505729 2.503340 6.054332 2.509320 0.000000 8.137861 7.632773 5.909858 9.557196 10.469011 10.129570 10.850315 11.102863 7.179959 4.668923 3.473860 2.180229 4.904006 3.922432 2.703217 4.091868 1.096542 3.441727 2.166791 9.677979 11.417561 10.118729 9.383860 10.756642 11.804941 10.109141 11.135089 12.134187 6.043555 5.977751 5.018339 2.460634 4.798023 0.000000 6.485631 7.328515 4.956408 7.966285 8.316809 8.605075 8.355442 9.028937 6.281205 4.705468 3.460708 3.943958 5.926768 2.162951 5.377042 6.196242 3.431413 1.095346 2.190221 8.489845 9.381648 7.791724 8.027506 9.550955 9.068277 7.390397 8.975220 10.112696 4.318916 6.852498 2.448374 5.984039 7.273993 4.344468 0.000000 8.205627 8.417931 6.235520 9.707213 10.309466 10.317498 10.485701 10.983210 7.622654 5.413804 3.962921 3.460825 6.212252 3.439647 4.659465 5.889330 2.167116 2.190564 1.095231 10.054962 11.342563 9.831099 9.625445 11.139506 11.300433 9.584398 10.931016 12.067291 5.947492 7.286978 4.320153 4.805183 6.815366 2.504896 2.517944 0.000000 C16H17NO2 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 0 238.17669999999987 AuxInfo=1/0/N:19,7,8,18,16,17,15,5,6,14,13,12,4,11,10,9,3,2,1/E:(2,3)(8,9)/CRV:1.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,14.3,15.3,16.3,18.1/rA:36OO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6s7;s1s2s3;s3;s10;s11;s10;s11;s12;s13s15;s12;s14;s17s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8463684 0.1654337 0.1439447 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= 11026 NPrTT= 56395 LenC2= 9448 LenP2D= 30287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.05D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 218 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -823.684301927232 -823.617620092777 0.066681834455 -823.909725464999 -0.292105372222 -823.909371979192 0.000353485807 -824.024361863304 -0.114989884112 -824.059724188810 -0.035362325507 -824.060460286264 -0.000736097453 -824.060639637356 -0.000179351093 -824.060655761834 -0.000016124477 -824.060699613711 -0.000043851878 -824.060698961589 0.000000652122 -824.060699987393 -0.000001025803 -824.060700074872 -0.000000087479 -824.060700118814 -0.000000043942 -824.060700122335 -0.000000003522 -824.060700122524 -0.000000000188 -824.060700122474 0.000000000050 -824.060700122520 -0.000000000046 -824.060700123 18 8.199250255511e+02 -4.567257878147e+03 1.599141573115e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 402653184 MDV= 84948375 LenX= 84948375 LenY= 84897758 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= 25200 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238488. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 5.50D+02 1.59D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.53D+02 2.52D+00. 108 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 7.65D-01 9.34D-02. 108 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 2.90D-04 1.71D-03. 74 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 4.22D-08 2.74D-05. 8 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 4.50D-12 2.02D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.52D-15 5.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 516 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.110 10.472 212.454 7.339 -2.725 100.043 452.083 27.266 465.346 22.457 -6.996 153.215 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2328.700S 2018-02-22T13:52:45.000+01:00 -18.79722 -18.75139 -14.04694 -10.04952 -9.95869 -9.95699 -9.92541 -9.92001 -9.91657 -9.91284 -9.91045 -9.90966 -9.90556 -9.90131 -9.89822 -9.89772 -9.89474 -9.89365 -9.89294 -1.00784 -0.92733 -0.87488 -0.79386 -0.76030 -0.74567 -0.70566 -0.67528 -0.66364 -0.64533 -0.64137 -0.59055 -0.56823 -0.56138 -0.52539 -0.51653 -0.51482 -0.49009 -0.47789 -0.45886 -0.44147 -0.43932 -0.42619 -0.41279 -0.41077 -0.39661 -0.38916 -0.38438 -0.37488 -0.37317 -0.35549 -0.35473 -0.34299 -0.33460 -0.32572 -0.31193 -0.30321 -0.30230 -0.30010 -0.29933 -0.29833 -0.28870 -0.28206 -0.27823 -0.24646 -0.23487 -0.22915 -0.22443 -0.18287 -0.07260 -0.04356 -0.02600 0.01266 0.04450 0.05106 0.05842 0.08096 0.10149 0.10633 0.10905 0.11344 0.11433 0.12199 0.12710 0.12912 0.13114 0.13600 0.14320 0.14889 0.15268 0.16052 0.17902 0.18264 0.18697 0.19411 0.19957 0.20809 0.21224 0.21878 0.22124 0.22974 0.23106 0.24104 0.24321 0.25197 0.25810 0.26805 0.27297 0.27800 0.28172 0.28765 0.29308 0.29625 0.29947 0.30997 0.31560 0.32088 0.32858 0.33750 0.34260 0.34650 0.35017 0.35807 0.36364 0.37106 0.37704 0.38103 0.38392 0.38858 0.39482 0.39887 0.40282 0.41101 0.41416 0.41741 0.42262 0.42622 0.43308 0.44056 0.44644 0.45292 0.45818 0.47008 0.48363 0.48920 0.49346 0.50715 0.53012 0.55423 0.56398 0.56887 0.58075 0.58999 0.60669 0.61470 0.62813 0.63693 0.64252 0.66226 0.68445 0.70996 0.74373 0.75207 0.75914 0.78116 0.79592 0.84311 0.86037 0.87257 0.87929 0.89738 0.91434 0.93176 0.94092 0.94619 0.95771 0.97257 0.99737 0.99995 1.00389 1.02110 1.02820 1.03056 1.05949 1.08506 1.09102 1.11534 1.11818 1.14040 1.17147 1.17609 1.18328 1.20101 1.21159 1.22502 1.24808 1.31289 1.32358 1.35873 1.36364 1.40703 1.44956 1.46470 1.50049 1.70854 1.78018 22.26555 22.39175 22.45944 22.47696 22.56692 22.57309 22.58305 22.61204 22.62006 22.65820 22.65887 22.67132 22.68785 22.71681 22.76434 22.78946 31.49672 41.53256 41.54728 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 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 -0.331951 -0.269483 -0.470211 -0.004730 -0.453301 -0.443135 -0.435449 -0.430828 0.247026 0.339339 0.157108 0.433627 -0.387292 -0.338861 -0.471318 -0.233130 -0.425204 -0.273716 -0.243688 0.265107 0.201902 0.240413 0.235888 0.228162 0.226227 0.216836 0.217544 0.214913 0.330895 0.301327 0.192757 0.238145 0.227340 0.239199 0.228485 0.230054 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 O O N C C C C C C C C C C C C C C C C -0.331951 -0.269483 -0.139316 0.260378 -0.010986 0.020915 0.007614 0.001630 0.247026 0.339339 0.157108 0.433627 -0.085965 -0.146104 -0.233173 -0.005789 -0.186004 -0.045232 -0.013634 0.00000 -2.73148353e-01 9.22134588e-01 3.36268601e-02 2.69109774e+02 1.04724930e+01 2.12454455e+02 7.33912087e+00 -2.72510092e+00 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