Gaussian 09 GINC-KIMIK2029 CBGUSER 000201485 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 258.20939999999985 0 1 AuxInfo=1/0/N:11,20,21,16,18,17,19,12,14,13,15,5,6,7,8,9,10,3,4,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3/rA:44ONCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s2s5;s2s6;s4;s4;s2;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s3;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2498.inp" -scrdir="/scratch/" chk=000201485.chk nprocshared=4 mem=7GB #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 000201485 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 4 34 7 8 11 4 5 6 22 9 10 7 23 24 8 25 26 27 28 29 30 12 14 13 15 31 32 33 16 35 17 36 18 37 19 38 20 39 21 40 20 41 21 42 43 44 1.4452 0.9821 1.4941 1.4942 1.4931 1.5601 1.5395 1.5397 1.1175 1.5286 1.5296 1.538 1.1055 1.1089 1.5375 1.1101 1.1046 1.1101 1.1129 1.1127 1.1102 1.4013 1.4026 1.4028 1.4022 1.101 1.101 1.1005 1.3982 1.0892 1.3969 1.091 1.3968 1.0918 1.3979 1.0905 1.398 1.0887 1.3983 1.0889 1.3986 1.0886 1.398 1.0891 1.0881 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 4 7 7 8 4 4 4 5 5 6 1 1 1 3 3 9 3 3 3 7 7 23 3 3 3 8 8 25 2 2 2 5 5 27 2 2 2 6 6 29 4 4 12 4 4 13 2 2 2 31 31 32 9 9 16 10 10 17 9 9 18 10 10 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 2 2 2 3 3 3 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 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 20 20 20 21 21 21 34 8 11 11 5 6 22 6 22 22 3 9 10 9 10 10 7 23 24 23 24 24 8 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 12 14 14 13 15 15 31 32 33 32 33 33 16 35 35 17 36 36 18 37 37 19 38 38 20 39 39 21 40 40 20 41 41 21 42 42 18 43 43 19 44 44 110.9856 110.2359 111.6882 111.6716 110.8967 110.3634 107.6366 109.8813 108.6482 109.3576 103.3312 109.1549 109.3513 111.6002 113.6264 109.5372 110.9878 110.519 109.1448 109.7336 110.3835 105.9516 111.0363 108.9554 110.812 110.3802 109.9852 105.528 114.8057 108.7615 106.6557 109.9721 110.0221 106.2342 114.681 106.6631 108.7581 110.0997 110.0029 106.2555 120.8623 119.7128 119.416 119.6045 121.2948 119.0865 108.9505 108.9654 114.751 107.2439 108.3252 108.3506 120.1696 120.4216 119.4076 120.5593 119.7865 119.6537 120.3205 119.5671 120.1071 120.3457 120.2546 119.3988 120.2397 119.7713 119.989 120.0708 119.8896 120.0395 120.1064 119.8809 120.0124 120.2612 119.778 119.9607 119.744 120.1351 120.1208 119.6757 120.1485 120.1758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 34 34 34 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 5 5 5 6 6 6 22 22 22 4 4 4 6 6 6 22 22 22 4 4 4 5 5 5 22 22 22 1 1 3 3 10 10 1 1 3 3 9 9 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 14 14 4 4 12 12 4 4 15 15 4 4 13 13 9 9 35 35 10 10 36 36 9 9 37 37 10 10 38 38 12 12 39 39 13 13 40 40 14 14 41 41 15 15 42 42 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 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 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 3 9 10 5 27 28 5 27 28 6 29 30 6 29 30 31 32 33 31 32 33 1 9 10 1 9 10 1 9 10 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 12 14 12 14 12 14 13 15 13 15 13 15 2 27 28 2 27 28 2 27 28 2 29 30 2 29 30 2 29 30 16 35 16 35 18 37 18 37 17 36 17 36 19 38 19 38 20 39 20 39 21 40 21 40 20 41 20 41 21 42 21 42 18 43 18 43 19 44 19 44 16 43 16 43 17 44 17 44 174.3809 -66.7503 53.0652 -51.8163 -175.4849 70.3226 72.9462 -50.7224 -164.9149 51.8704 -70.2928 175.4878 -72.9015 164.9353 50.7158 176.2945 59.5883 -62.0807 -59.7472 -176.4534 61.8776 63.3193 -53.8423 -178.2987 -58.6857 -175.8472 59.6964 -177.9605 64.8779 -59.5785 -176.1093 61.9046 -54.2344 -53.8233 -175.8093 68.0517 65.7832 -56.2028 -172.3418 176.5702 54.7942 -60.8872 53.9683 -67.8077 176.5109 -65.2045 173.0196 57.3381 166.8867 -14.2099 -79.5314 99.372 47.1861 -133.9105 -33.0217 148.3625 -147.8799 33.5043 86.5584 -92.0574 54.2964 177.3182 -66.001 176.7392 -60.239 56.4418 -66.8526 56.1692 172.85 -54.4856 65.7931 -177.4359 66.4546 -173.2666 -56.4957 -177.5057 -57.2269 59.544 179.4956 -0.8977 0.589 -179.8043 -179.645 -0.4768 -0.7257 178.4425 -178.9776 1.2784 -0.3312 179.9248 178.9022 -1.4394 0.2794 179.9378 -0.0942 179.8265 -179.7048 0.2158 0.2022 -179.8665 179.9466 -0.1222 0.3664 -179.842 -178.7972 0.9943 -0.0995 179.847 -179.7609 0.1856 -0.2697 179.8436 179.8098 -0.0769 -0.0177 179.979 -179.9489 0.0479 0.1338 -179.9795 -179.6575 0.2293 -0.0332 179.97 -179.9796 0.0236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75201 LenC2= 13540 LenP2D= 43420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.58D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00399 0.00458 0.00477 0.00492 0.00613 0.00649 0.00904 0.01482 0.01722 0.01929 0.02054 0.02081 0.02083 0.02093 0.02101 0.02110 0.02111 0.02115 0.02115 0.02117 0.02117 0.02120 0.02125 0.02136 0.02150 0.02170 0.02331 0.02658 0.03750 0.04110 0.04171 0.04690 0.04815 0.04988 0.05426 0.05745 0.06109 0.06532 0.06634 0.07365 0.07452 0.07875 0.07952 0.08124 0.08973 0.09263 0.09508 0.09597 0.10292 0.12474 0.14211 0.14857 0.15535 0.15720 0.15903 0.15969 0.16000 0.16000 0.16000 0.16001 0.16003 0.16010 0.16022 0.16041 0.16086 0.16488 0.16646 0.18382 0.19532 0.20485 0.21922 0.21990 0.22009 0.22029 0.22827 0.23582 0.23895 0.24558 0.27486 0.27716 0.27850 0.28778 0.29538 0.31050 0.31272 0.32209 0.32269 0.32303 0.32356 0.32495 0.32595 0.32614 0.32621 0.32685 0.32803 0.32982 0.33430 0.33567 0.33570 0.33658 0.34007 0.34717 0.34923 0.34942 0.34956 0.34965 0.34982 0.35023 0.35185 0.35352 0.36094 0.39703 0.41757 0.41846 0.42251 0.42689 0.45406 0.45621 0.45734 0.45845 0.46010 0.46148 0.46650 0.48648 0.51233 RFO step: Lambda=-8.99158474D-08. 1 2 0.00114188 0.00000066 0.00000039 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.80690 1.87369 2.80401 2.80628 2.79274 2.97755 2.92799 2.93424 2.10091 2.93592 2.92942 2.94176 2.08937 2.09057 2.93826 2.08926 2.09004 2.09055 2.09826 2.09839 2.09044 2.68086 2.68845 2.67716 2.68517 2.08881 2.08892 2.11092 2.67046 2.06621 2.67099 2.06822 2.66839 2.06904 2.66830 2.07071 2.67000 2.07115 2.66952 2.07123 2.67019 2.07132 2.67105 2.07120 2.07062 2.07051 1.89024 1.92328 1.99144 1.99094 1.98872 1.94580 1.85774 1.90751 1.86949 1.89003 1.81897 1.89051 1.91551 1.95657 1.93466 1.94290 1.92441 1.93596 1.90385 1.89727 1.92552 1.87635 1.92879 1.89826 1.93279 1.92876 1.90490 1.86957 1.99540 1.89521 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0.00012 -0.00012 -0.00007 0.00010 -0.00014 -0.00009 0.00020 -0.00004 0.00001 -0.00007 -0.00015 -0.00010 -0.00002 -0.00010 -0.00006 -0.00008 -0.00016 -0.00012 0.00006 0.00006 0.00009 -0.00002 -0.00001 0.00002 -0.00004 -0.00003 0.00000 -0.00069 -0.00090 -0.00071 -0.00092 -0.00088 -0.00109 0.00036 0.00011 0.00067 0.00042 0.00071 0.00045 0.00000 0.00005 -0.00009 0.00008 0.00013 -0.00001 0.00001 0.00005 -0.00008 0.00006 0.00012 -0.00001 0.00010 0.00016 0.00003 0.00004 0.00010 -0.00003 -0.00008 -0.00013 0.00013 0.00008 0.00013 0.00019 -0.00008 -0.00002 -0.00034 -0.00058 -0.00010 -0.00034 0.00030 0.00036 0.00006 0.00012 -0.00011 -0.00010 -0.00006 -0.00005 0.00004 0.00006 0.00027 0.00029 0.00000 0.00000 -0.00006 -0.00006 0.00005 -0.00002 -0.00001 -0.00008 0.00003 0.00004 0.00002 0.00003 0.00006 0.00005 0.00005 0.00004 0.00003 0.00002 0.00003 0.00001 -0.00010 -0.00009 -0.00004 -0.00003 0.00015 -0.00009 -0.00028 -0.00027 -0.00020 -0.00011 -0.00002 0.00001 0.00004 0.00011 -0.00009 0.00006 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-0.00157 -0.00133 0.00002 0.00004 0.00005 0.00054 0.00056 0.00057 -0.00007 -0.00011 -0.00008 -0.00057 -0.00060 -0.00058 0.00002 0.00005 0.00005 0.00056 0.00059 0.00059 0.00013 -0.00005 -0.00010 0.00001 -0.00016 -0.00021 0.00022 0.00004 0.00000 -0.00016 -0.00028 -0.00022 -0.00001 -0.00013 -0.00007 -0.00024 -0.00036 -0.00030 0.00019 0.00020 0.00028 -0.00004 -0.00002 0.00006 0.00007 0.00009 0.00017 -0.00085 -0.00105 -0.00084 -0.00104 -0.00101 -0.00120 0.00139 0.00093 0.00169 0.00123 0.00166 0.00120 -0.00002 0.00003 -0.00018 0.00008 0.00014 -0.00008 -0.00002 0.00003 -0.00018 0.00014 0.00027 0.00006 0.00021 0.00034 0.00013 0.00009 0.00023 0.00002 -0.00004 -0.00003 0.00015 0.00016 0.00012 0.00020 -0.00007 0.00002 -0.00038 -0.00046 0.00006 -0.00002 0.00038 0.00040 -0.00006 -0.00004 -0.00014 -0.00011 -0.00015 -0.00012 -0.00004 0.00001 0.00004 0.00009 -0.00003 -0.00002 -0.00011 -0.00010 0.00004 -0.00003 0.00002 -0.00005 0.00004 0.00006 0.00001 0.00003 0.00001 0.00001 -0.00003 -0.00004 0.00005 0.00002 0.00004 0.00001 -0.00001 -0.00001 0.00006 0.00007 2.80705 1.87360 2.80373 2.80601 2.79254 2.97744 2.92797 2.93425 2.10095 2.93604 2.92933 2.94183 2.08935 2.09060 2.93828 2.08929 2.09005 2.09056 2.09831 2.09843 2.09046 2.68081 2.68847 2.67716 2.68517 2.08882 2.08894 2.11094 2.67048 2.06618 2.67097 2.06819 2.66835 2.06900 2.66828 2.07071 2.66994 2.07113 2.66948 2.07122 2.67018 2.07130 2.67103 2.07118 2.07061 2.07049 1.89023 1.92347 1.99157 1.99112 1.98889 1.94583 1.85772 1.90747 1.86950 1.88985 1.81885 1.89067 1.91549 1.95667 1.93441 1.94302 1.92439 1.93601 1.90389 1.89735 1.92545 1.87626 1.92881 1.89834 1.93278 1.92869 1.90498 1.86947 1.99535 1.89531 1.87822 1.92103 1.89788 1.87179 1.98957 1.87772 1.89509 1.90120 1.92428 1.87193 2.14269 2.08062 2.05985 2.10451 2.12149 2.05714 1.90378 1.90385 2.01086 1.88187 1.87903 1.88045 2.11103 2.09541 2.07646 2.11483 2.08987 2.07789 2.11319 2.08035 2.08960 2.11517 2.09717 2.07068 2.10267 2.08562 2.09484 2.10083 2.08752 2.09480 2.09967 2.08762 2.09589 2.09953 2.08723 2.09643 2.07994 2.10134 2.10190 2.07874 2.10238 2.10202 -2.85682 -0.77061 1.35407 -0.94746 -3.09984 1.16253 1.31924 -0.83315 -2.85396 0.94582 -1.16435 3.09823 -1.32112 2.85190 0.83129 3.04744 0.99600 -1.12082 -1.00318 -3.05462 1.11174 1.11507 -0.92586 -3.10878 -1.05421 -3.09515 1.00512 -3.11161 1.13064 -1.05228 -3.13941 1.04102 -1.02246 -0.94967 -3.05242 1.16728 1.09405 -1.00870 -3.07218 -3.11496 1.04807 -1.00183 0.95382 -1.16633 3.06696 -1.07700 3.08603 1.03613 2.65273 -0.49589 -1.63311 1.50145 0.54505 -2.60357 -0.34520 2.80597 -2.34474 0.80643 1.74785 -1.38417 0.97355 3.11200 -1.12551 3.09936 -1.04538 1.00030 -1.13051 1.00793 3.05361 -0.97442 1.12260 -3.11091 1.12768 -3.05847 -1.00880 -3.10399 -1.00696 1.04271 3.13034 -0.03749 -0.00430 3.11105 -3.13634 -0.00488 -0.00145 3.13002 -3.11744 0.06128 0.01492 -3.08954 3.12234 -0.03835 -0.00993 3.11257 0.00641 3.13622 -3.10922 0.02059 -0.00700 -3.13908 3.09772 -0.03436 0.00515 -3.14058 -3.12626 0.01119 -0.00306 3.13559 -3.12584 0.01281 -0.00265 3.13448 -3.13239 0.00473 -0.00630 -3.13760 3.12574 -0.00556 -0.00306 -3.14018 -3.14049 0.00557 0.01124 -3.14064 -3.12739 0.00391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000013 0.005295 0.001142 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.533844e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 4 34 7 8 11 4 5 6 22 9 10 7 23 24 8 25 26 27 28 29 30 12 14 13 15 31 32 33 16 35 17 36 18 37 19 38 20 39 21 40 20 41 21 42 43 44 1.4853 0.9915 1.4838 1.485 1.4779 1.5757 1.5494 1.5527 1.1118 1.5536 1.5502 1.5567 1.1056 1.1063 1.5549 1.1056 1.106 1.1063 1.1104 1.1104 1.1062 1.4187 1.4227 1.4167 1.4209 1.1054 1.1054 1.117 1.4131 1.0934 1.4134 1.0945 1.4121 1.0949 1.412 1.0958 1.4129 1.096 1.4127 1.096 1.413 1.0961 1.4135 1.096 1.0957 1.0957 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 4 7 7 8 4 4 4 5 5 6 1 1 1 3 3 9 3 3 3 7 7 23 3 3 3 8 8 25 2 2 2 5 5 27 2 2 2 6 6 29 4 4 12 4 4 13 2 2 2 31 31 32 9 9 16 10 10 17 9 9 18 10 10 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 2 2 2 3 3 3 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 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 20 20 20 21 21 21 34 8 11 11 5 6 22 6 22 22 3 9 10 9 10 10 7 23 24 23 24 24 8 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 12 14 14 13 15 15 31 32 33 32 33 33 16 35 35 17 36 36 18 37 37 19 38 38 20 39 39 21 40 40 20 41 41 21 42 42 18 43 43 19 44 44 108.3026 110.196 114.1013 114.0724 113.945 111.486 106.4406 109.2922 107.1139 108.2908 104.2192 108.3181 109.7508 112.1031 110.8481 111.3198 110.2605 110.9225 109.0826 108.7058 110.3242 107.5071 110.5114 108.7623 110.7408 110.5097 109.143 107.1187 114.3277 108.5877 107.6034 110.0696 108.7437 107.2529 113.9952 107.5776 108.5749 108.9332 110.2562 107.2611 122.7674 119.2097 118.0218 120.5679 121.5665 117.8632 109.0705 109.0753 115.2114 107.8317 107.6655 107.7475 120.952 120.0583 118.973 121.1736 119.7466 119.0462 121.0765 119.2002 119.7207 121.1921 120.1599 118.6392 120.4748 119.4948 120.0269 120.3686 119.6055 120.0237 120.3025 119.6084 120.0886 120.2952 119.5882 120.1164 119.171 120.3986 120.4299 119.1007 120.4588 120.4378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 34 34 34 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 5 5 5 6 6 6 22 22 22 4 4 4 6 6 6 22 22 22 4 4 4 5 5 5 22 22 22 1 1 3 3 10 10 1 1 3 3 9 9 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 14 14 4 4 12 12 4 4 15 15 4 4 13 13 9 9 35 35 10 10 36 36 9 9 37 37 10 10 38 38 12 12 39 39 13 13 40 40 14 14 41 41 15 15 42 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 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 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 3 9 10 5 27 28 5 27 28 6 29 30 6 29 30 31 32 33 31 32 33 1 9 10 1 9 10 1 9 10 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 12 14 12 14 12 14 13 15 13 15 13 15 2 27 28 2 27 28 2 27 28 2 29 30 2 29 30 2 29 30 16 35 16 35 18 37 18 37 17 36 17 36 19 38 19 38 20 39 20 39 21 40 21 40 20 41 20 41 21 42 21 42 18 43 18 43 19 44 19 44 16 43 16 43 17 44 17 -163.5863 -44.0629 77.6584 -54.2864 -177.6102 66.6053 75.5557 -47.7681 -163.5526 54.1953 -66.7062 177.5199 -75.6623 163.4362 47.6623 174.6045 57.0641 -64.221 -57.5105 -175.0509 63.664 63.8816 -53.0453 -178.1145 -60.4025 -177.3294 57.6014 -178.2948 64.7784 -60.2908 -179.866 59.6622 -58.5698 -54.4116 -174.8834 66.8846 62.6982 -57.7736 -176.0056 -178.4846 60.0382 -57.4166 54.6522 -66.8249 175.7202 -61.7119 176.811 59.3561 152.0392 -28.3522 -93.522 86.0866 31.2869 -149.1045 -19.858 160.717 -134.4407 46.1343 100.0494 -79.3756 55.7815 178.3025 -64.4766 177.5757 -59.9034 57.3175 -64.7725 57.7485 174.9694 -55.8383 64.3048 -178.2455 64.5995 -175.2575 -57.8078 -177.8508 -57.7078 59.7419 179.3579 -2.1462 -0.2551 178.2408 -179.7062 -0.2913 -0.079 179.3359 -178.5944 3.5378 0.8514 -177.0163 178.8748 -2.2205 -0.5652 178.3395 0.3754 179.6985 -178.1366 1.1865 -0.3986 -179.8561 177.4838 -1.9738 0.2969 -179.9409 -179.115 0.6471 -0.1774 179.6579 -179.0983 0.737 -0.1538 179.5887 -179.4733 0.2692 -0.3617 -179.7718 179.0935 -0.3166 -0.1781 -179.9205 -179.9391 0.3185 0.6444 -179.9453 -179.19 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.20939999999985 AuxInfo=1/0/N:11,20,21,16,18,17,19,12,14,13,15,5,6,7,8,9,10,3,4,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3/rA:44ONCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s2s5;s2s6;s4;s4;s2;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s3;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.534049 0.000000 2.358474 3.001330 0.000000 1.445197 4.436313 1.560136 0.000000 2.862771 2.554581 1.539482 2.552920 0.000000 2.802133 2.552449 1.539714 2.544901 2.520499 0.000000 4.221371 1.494073 2.536061 3.920252 1.538016 2.921774 0.000000 4.182535 1.494222 2.536524 3.915248 2.924027 1.537450 2.451391 0.000000 2.423831 5.337351 2.554699 1.528603 2.969141 3.906960 4.428518 5.087289 0.000000 2.427572 5.401505 2.585793 1.529563 3.933453 3.056848 5.120851 4.501082 2.497997 0.000000 4.565119 1.493097 3.778854 4.925511 3.159115 3.155982 2.471922 2.471803 5.880360 5.966492 0.000000 3.730461 6.093483 3.298361 2.549061 3.835644 4.699594 5.094525 5.754622 1.401260 2.963049 6.876993 0.000000 2.802814 6.501024 3.820179 2.535228 5.041272 4.077413 6.308731 5.590149 3.290192 1.402801 6.843279 3.826186 0.000000 2.720768 5.821067 3.463108 2.535588 3.316871 4.754204 4.805412 5.863096 1.402582 3.671438 6.104877 2.421022 4.159219 0.000000 3.683296 5.594104 2.989175 2.556106 4.477671 3.319382 5.387890 4.498518 3.361946 1.402156 6.425216 3.322501 2.417908 4.708960 0.000000 4.837604 7.151508 4.545553 3.833555 4.774825 6.013321 5.983055 6.984137 2.426478 4.296966 7.914909 1.398205 4.979218 2.792876 4.642835 0.000000 4.169867 7.566325 4.964413 3.826672 6.305105 5.047378 7.480880 6.486193 4.517014 2.431407 7.967569 4.767898 1.396888 5.449278 2.794750 5.846561 0.000000 4.110048 6.922334 4.667182 3.824745 4.371136 6.056341 5.740960 7.074409 2.428283 4.811756 7.255783 2.796067 5.237854 1.396846 5.716268 2.418813 6.412208 0.000000 4.805639 6.803326 4.357018 3.839683 5.864213 4.457374 6.722785 5.573170 4.568587 2.429092 7.612016 4.372710 2.790393 5.878941 1.397852 5.561658 2.417718 6.807875 0.000000 4.992610 7.523588 5.114179 4.334998 5.004302 6.595944 6.273495 7.569981 2.806487 5.067042 8.086705 2.424506 5.586535 2.422237 5.691906 1.398003 6.586896 1.398615 6.675546 0.000000 5.004877 7.701308 5.184379 4.340061 6.655201 5.208842 7.662528 6.481801 5.046301 2.810766 8.312410 5.000494 2.421572 6.194740 2.424472 6.106315 1.398305 7.115098 1.398015 7.078794 0.000000 3.329701 3.392368 1.117540 2.177020 2.172359 2.181813 2.815500 2.821942 2.815617 2.809875 4.480525 3.060022 4.193407 3.935985 2.712140 4.283485 5.163101 4.947833 4.052666 5.093600 5.109738 0.000000 3.320807 3.490319 2.187544 2.818266 1.105537 3.487757 2.176220 3.921836 2.624650 4.234816 4.133521 3.304090 5.341221 2.800387 4.771176 3.992544 6.616138 3.589810 6.164955 4.118972 6.968815 2.488319 0.000000 2.455410 2.884356 2.172428 2.736196 1.108915 2.819450 2.187067 3.365913 3.209697 4.187306 2.929640 4.351014 5.056699 3.196713 5.000967 5.240582 6.393509 4.332640 6.349567 5.237635 6.950240 3.086619 1.767979 0.000000 2.378602 2.879169 2.171040 2.727663 2.815129 1.110082 3.359040 2.187406 4.136361 3.326549 2.921943 5.169292 4.036577 4.739453 3.934525 6.448038 5.080384 6.109188 4.999701 6.850531 5.495541 3.093163 3.829942 2.660640 0.000000 3.223147 3.490484 2.190785 2.803911 3.489536 1.104631 3.924077 2.178269 4.242385 2.714643 4.127355 4.863297 3.653633 5.273085 2.688871 6.244859 4.374812 6.568608 3.607943 6.985118 4.358730 2.510938 4.344180 3.831820 1.763247 0.000000 4.859362 2.128742 3.499221 4.727553 2.182711 3.928076 1.110124 3.408211 5.037112 6.049151 2.637653 5.740727 7.178192 5.140685 6.417519 6.453039 8.412994 5.928301 7.774418 6.542010 8.677449 3.826684 2.517909 2.503452 4.184285 4.974077 0.000000 4.896118 2.103293 2.835451 4.284050 2.185406 3.352081 1.112862 2.742985 4.662100 5.330945 3.392706 5.027912 6.636262 5.217966 5.335276 5.861715 7.714267 6.027405 6.628504 6.319793 7.714058 2.657587 2.495590 3.105632 4.056287 4.173547 1.778087 0.000000 4.860596 2.103384 2.835315 4.278677 3.352871 2.185767 2.742772 1.112677 5.318451 4.709156 3.392588 5.723998 5.923692 6.246828 4.389049 6.923162 6.706086 7.361780 5.398776 7.661880 6.483238 2.664170 4.166346 4.060612 3.107067 2.504604 3.744513 2.563902 0.000000 4.801078 2.128855 3.499886 4.720488 3.930721 2.182637 3.408184 1.110160 6.017090 5.127327 2.637376 6.732875 6.062508 6.776810 5.098339 8.004586 6.839223 8.041974 6.001533 8.591353 6.814925 3.834961 4.973275 4.192673 2.506007 2.516725 4.235716 3.744621 1.778215 0.000000 5.239317 2.123535 4.514542 5.645460 4.144770 3.562503 3.416248 2.706916 6.748666 6.502583 1.101046 7.736245 7.306613 7.052962 6.877646 8.846973 8.321271 8.257450 7.947857 9.083826 8.613369 5.175338 5.165320 3.932334 3.270937 4.350455 3.641548 4.198469 3.617300 2.399048 0.000000 5.259573 2.123682 4.512922 5.646086 3.563177 4.140741 2.706054 3.416362 6.402075 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.20939999999985 AuxInfo=1/0/N:11,20,21,16,18,17,19,12,14,13,15,5,6,7,8,9,10,3,4,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3/rA:44ONCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s2s5;s2s6;s4;s4;s2;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s3;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.686064 0.000000 2.416336 3.007492 0.000000 1.485346 4.490623 1.575651 0.000000 2.980735 2.555036 1.549426 2.620132 0.000000 2.898606 2.549673 1.552731 2.585705 2.530100 0.000000 4.373298 1.483818 2.548447 3.981768 1.556714 2.925280 0.000000 4.321677 1.485018 2.553520 3.961439 2.933335 1.554862 2.434838 0.000000 2.463850 5.414105 2.595888 1.553623 3.066827 3.970107 4.515763 5.149332 0.000000 2.483045 5.379776 2.573770 1.550180 3.975079 3.035131 5.120096 4.458761 2.562822 0.000000 4.836381 1.477854 3.846026 5.085444 3.212876 3.207528 2.485294 2.485896 6.064847 6.063139 0.000000 3.762617 6.339427 3.501630 2.610002 4.111856 4.881037 5.376165 5.963181 1.418652 2.981208 7.189550 0.000000 2.814570 6.385286 3.766733 2.577555 5.081160 3.908806 6.278804 5.411669 3.498405 1.416691 6.846496 3.942418 0.000000 2.796093 5.758557 3.390527 2.568070 3.230937 4.744323 4.719240 5.822007 1.422665 3.822227 6.176177 2.435764 4.544557 0.000000 3.799018 5.640789 3.051723 2.593892 4.535233 3.449802 5.402056 4.565533 3.329787 1.420931 6.584661 3.232709 2.430570 4.731039 0.000000 4.881626 7.385006 4.726129 3.906388 5.029316 6.186740 6.250295 7.180175 2.464090 4.365565 8.218445 1.413147 5.199914 2.814189 4.571135 0.000000 4.216682 7.436314 4.931356 3.885289 6.350035 4.900186 7.437841 6.294878 4.712741 2.465316 7.958956 4.856542 1.413425 5.839805 2.812864 6.048415 0.000000 4.181260 6.896419 4.647031 3.879175 4.342806 6.081147 5.699757 7.066174 2.468150 4.977597 7.351110 2.818364 5.667961 1.412053 5.730254 2.437020 6.860665 0.000000 4.929165 6.802440 4.406166 3.895803 5.919385 4.537958 6.709717 5.578222 4.590072 2.468001 7.730376 4.302091 2.814707 5.987594 1.412006 5.519539 2.436318 6.914381 0.000000 5.058893 7.639854 5.206728 4.412450 5.135314 6.707299 6.401180 7.673931 2.859367 5.205838 8.298837 2.453267 5.952547 2.450289 5.673433 1.412904 6.959313 1.413001 6.724641 0.000000 5.106527 7.629450 5.200319 4.410932 6.713744 5.175264 7.633940 6.377475 5.168903 2.860951 8.364559 5.013989 2.451986 6.466525 2.450555 6.194147 1.412650 7.417762 1.413459 7.308750 0.000000 3.371212 3.345364 1.111755 2.170307 2.156510 2.174973 2.770135 2.786248 2.833018 2.769098 4.483298 3.294658 4.137431 3.830745 2.713443 4.488248 5.116766 4.898865 4.048470 5.178684 5.091022 0.000000 3.417780 3.481020 2.201522 2.883348 1.105646 3.502496 2.179405 3.923830 2.728095 4.298103 4.174597 3.617627 5.459730 2.669806 4.802133 4.286720 6.736450 3.529173 6.213290 4.259346 7.065252 2.486872 0.000000 2.619010 2.867491 2.178386 2.846427 1.106282 2.813199 2.200805 3.362415 3.365828 4.281763 2.985204 4.629078 5.149447 3.213582 5.113206 5.510772 6.495042 4.392200 6.464316 5.422588 7.069127 3.073786 1.783879 0.000000 2.516372 2.861884 2.176606 2.808898 2.808409 1.105587 3.351782 2.201022 4.234370 3.380937 2.979188 5.348797 3.935777 4.784254 4.132042 6.623627 5.013446 6.177501 5.165694 6.984781 5.554784 3.084141 3.832327 2.639238 0.000000 3.280314 3.481814 2.202399 2.818549 3.501257 1.106002 3.920623 2.183734 4.281771 2.653708 4.171693 4.995093 3.395154 5.277923 2.841735 6.378791 4.139655 6.603702 3.694110 7.082160 4.276731 2.516033 4.363608 3.833275 1.779162 0.000000 5.032372 2.114717 3.511009 4.805316 2.197530 3.931551 1.106269 3.388299 5.144772 6.072676 2.640284 6.038971 7.195657 5.066791 6.433467 6.744222 8.414360 5.894708 7.768511 6.688556 8.675571 3.780394 2.516635 2.527961 4.180006 4.971147 0.000000 4.986558 2.105025 2.811425 4.277930 2.183368 3.328755 1.110353 2.707544 4.676159 5.249379 3.398536 5.263594 6.534980 5.058022 5.248578 6.087074 7.590039 5.915588 6.510239 6.388191 7.589082 2.571963 2.481407 3.103977 4.026387 4.136514 1.784754 0.000000 4.941659 2.105775 2.818039 4.260374 3.336889 2.184270 2.708342 1.110419 5.309073 4.588758 3.398698 5.880153 5.683079 6.128907 4.357342 7.065895 6.440727 7.277640 5.300740 7.698418 6.285201 2.591850 4.137830 4.036325 3.105622 2.492165 3.706629 2.505299 0.000000 4.953573 2.115554 3.516965 4.775604 3.939208 2.198251 3.387849 1.106216 6.087447 5.090706 2.639874 6.926982 5.851021 6.765625 5.192958 8.190745 6.606356 8.057028 6.025011 8.701875 6.694084 3.800947 4.974684 4.190628 2.531967 2.523575 4.211892 3.706220 1.784859 0.000000 5.516599 2.115023 4.578765 5.802745 4.196537 3.614438 3.423605 2.717496 6.928585 6.588487 1.105353 8.031252 7.268622 7.140962 7.043961 9.135493 8.264528 8.365966 8.062663 9.293777 8.635370 5.170946 5.205376 3.989543 3.343161 4.393285 3.642868 4.192765 3.621217 2.400359 0.000000 5.540389 2.115128 4.572633 5.807744 3.612050 4.188176 2.713943 3.424830 6.591105 6.927379 1.105411 7.716380 7.758083 6.510822 7.461636 8.614593 8.929112 7.557050 8.668446 8.552422 9.349072 5.161480 4.387525 3.337743 3.978872 5.200705 2.396877 3.620022 4.194109 3.645043 1.786635 0.000000 4.042968 2.199597 3.608875 4.570928 3.027003 3.017188 2.866499 2.862597 5.580273 5.603136 1.117049 6.825602 6.234273 5.595262 6.342486 7.862826 7.410505 6.824043 7.498308 7.871467 7.985517 4.467889 4.008526 2.462123 2.448840 3.995681 3.068096 3.904196 3.901402 3.060093 1.794153 1.795138 0.000000 0.991513 5.648172 3.278139 2.028382 3.770038 3.866032 5.240853 5.308966 2.507464 2.795122 5.747923 3.725165 2.803075 2.634499 4.185098 4.692741 4.173040 3.881578 5.205221 4.764877 5.209094 4.130258 4.001580 3.361072 3.469022 4.142404 5.827665 5.831631 5.896329 5.932327 6.440485 6.393126 4.895619 0.000000 4.155273 6.485079 3.625900 2.830480 4.550515 4.825985 5.672757 5.887538 2.182189 2.659282 7.452254 1.093391 3.660510 3.433699 2.475407 2.165501 4.326831 3.911298 3.385040 3.434872 4.219694 3.203458 4.224986 5.177960 5.428652 4.717046 6.468470 5.435639 5.667716 6.792491 8.196347 8.079973 7.161867 4.212713 0.000000 2.426205 6.542318 4.059352 2.775718 5.158330 4.169298 6.446787 5.717632 3.651851 2.177945 6.780613 4.358460 1.094453 4.397796 3.427750 5.518262 2.167420 5.546410 3.908376 6.036249 3.435295 4.664157 5.556188 4.993184 3.908563 3.851332 7.265972 6.868563 6.170343 6.118832 7.218330 7.650034 6.020688 2.182047 4.325816 0.000000 2.431252 5.391308 3.398841 2.744358 2.983280 4.545624 4.466077 5.592884 2.177754 4.149467 5.562072 3.428892 4.748342 1.094891 5.224206 3.909013 6.127489 2.173856 6.504370 3.439390 6.896110 4.099912 2.641904 2.604039 4.361952 5.212954 4.706335 5.031733 6.082575 6.461134 6.526796 5.849201 4.866847 2.326246 4.342451 4.404974 0.000000 4.193081 5.195628 2.800508 2.808234 4.161192 3.388868 4.836800 4.217409 3.353999 2.187305 6.318626 3.133118 3.431353 4.732626 1.095774 4.397602 3.908282 5.651915 2.162786 5.522693 3.432955 2.092207 4.342689 4.936929 4.273532 2.965627 5.863028 4.494816 3.801156 4.967661 6.828929 7.120533 6.236690 4.695750 2.374818 4.345768 5.281003 0.000000 5.855967 8.192907 5.549785 4.781713 5.946151 6.973555 7.063538 7.915682 3.450612 4.998607 9.124218 2.173319 5.804733 3.910139 4.950242 1.096004 6.456481 3.433215 5.703061 2.178837 6.415252 5.149677 5.201410 6.515367 7.500314 7.062268 7.583659 6.768227 7.679134 8.921636 10.017046 9.533580 8.829578 5.667528 2.482476 6.241044 5.004983 4.728231 0.000000 4.824327 8.281416 5.862448 4.751785 7.224470 5.736942 8.346292 7.148878 5.548637 3.451687 8.673336 5.743655 2.174804 6.549007 3.908838 6.855525 1.096050 7.539934 3.432807 7.683694 2.178612 6.143471 7.633104 7.251494 5.695038 4.987087 9.294798 8.573249 7.378104 7.368099 8.925414 9.652713 8.045689 4.644704 5.285241 2.486495 6.762279 5.004239 7.260525 0.000000 4.794169 7.389414 5.426213 4.741510 4.882346 6.803228 6.171467 7.726333 3.455475 5.931958 7.687801 3.914418 6.541869 2.173639 6.766601 3.433713 7.773292 1.096096 7.965603 2.179664 8.419071 5.774617 4.055866 4.760605 6.785812 7.419760 6.187289 6.484692 8.019172 8.697943 8.732250 7.766124 7.121017 4.443646 5.007359 6.288771 2.496441 6.693542 4.344395 8.387135 0.000000 5.906501 7.244704 5.061408 4.766322 6.539218 5.178449 7.161298 5.994603 5.360877 3.454581 8.296420 4.890765 3.910645 6.781502 2.173327 6.005687 3.433291 7.625413 1.096033 7.299891 2.180322 4.502980 6.794842 7.201693 5.932732 4.318582 8.230785 6.807573 5.529026 6.418768 8.590044 9.219079 8.189333 6.231012 3.869205 5.004195 7.362134 2.478428 6.029726 4.344473 8.701440 0.000000 6.116121 8.594654 6.265907 5.508132 6.101526 7.780292 7.295822 8.697787 3.955084 6.268391 9.248591 3.447124 6.973891 3.444893 6.678109 2.182584 7.923723 2.183006 7.667476 1.095722 8.243439 6.194009 5.157347 6.378596 8.059559 8.166410 7.490737 7.241188 8.690930 9.741477 10.268773 9.428838 8.839318 5.772611 4.338197 7.042924 4.345917 6.496763 2.515808 8.611800 2.517492 8.185974 0.000000 6.167206 8.587860 6.260909 5.506576 7.785950 6.151942 8.654031 7.277994 6.226664 3.956616 9.328135 5.975267 3.446619 7.521422 3.445140 7.078389 2.182950 8.422891 2.183456 8.236330 1.095665 6.102929 8.142326 8.150055 6.528897 5.189593 9.711007 8.569509 7.134761 7.508667 9.530705 10.335999 8.972031 6.234303 5.124120 4.340000 7.969300 4.336485 7.189640 2.516490 9.428032 2.518476 9.125394 0.000000 0.3475196 0.2684459 0.1784053 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= 247 247 247 248 248 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75201 LenC2= 13484 LenP2D= 43145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.72D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 249 249 249 249 249 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -866.222817550242 -866.357944952774 -0.135127402532 -866.573284435777 -0.215339483003 -866.578914213410 -0.005629777633 -866.586847943150 -0.007933729741 -866.587975812203 -0.001127869053 -866.588027477847 -0.000051665644 -866.588033246424 -0.000005768577 -866.588117350057 -0.000084103633 -866.588117998309 -0.000000648252 -866.588117876774 0.000000121535 -866.588118259441 -0.000000382667 -866.588118266199 -0.000000006758 -866.588118266409 -0.000000000210 -866.588118266415 -0.000000000006 -866.588118266461 -0.000000000046 -866.588118266 16 8.627520590011e+02 -5.409967165942e+03 1.983203168087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04058996e+00 -5.00139523e-02 -1.70769874e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013156970 -0.000636045 -0.018498745 -0.001293801 0.000368491 -0.011384838 -0.003819346 -0.000859302 0.002326332 -0.001296670 -0.000356400 0.004803233 -0.001104756 0.005082033 -0.003328949 -0.000458347 -0.004145356 -0.005939319 0.007949809 0.000322299 0.008460075 0.007788754 -0.002477397 0.008576671 0.003074646 -0.005631996 -0.000351480 0.007337334 0.004620970 0.001658964 0.005093638 -0.000482282 0.010058098 -0.001625607 -0.002945542 0.006564377 0.000846236 0.002533351 -0.002862005 0.004040730 0.000450334 -0.008541200 0.001929522 0.000930609 0.005600047 -0.003807901 0.000071119 0.009020505 -0.006169152 -0.002062721 -0.008455210 -0.000504132 0.007175467 -0.005382562 0.000129864 -0.003580493 0.009170387 -0.004910674 0.009816259 0.000971333 -0.006537577 -0.007967990 0.002305636 0.002145186 0.001339923 -0.003952887 0.000917175 0.000383030 0.001628304 -0.000052647 -0.001643777 0.001748964 -0.000115724 0.001882547 0.003140715 0.000342017 -0.001088503 0.001943285 -0.000025595 -0.002819070 -0.000017935 -0.001675215 -0.000059781 -0.001407430 -0.001463418 0.000304351 -0.001121328 0.000356949 0.002833214 0.000174512 0.000685839 -0.002743932 -0.000252347 0.000976144 0.002676228 -0.000109834 -0.005487128 0.000350085 -0.006398040 -0.003968048 0.001385403 -0.002880854 -0.000852930 -0.002989828 0.001946678 -0.003430595 -0.000815752 -0.004107248 0.001127118 -0.000801882 -0.000779711 0.001804675 0.000033353 0.002152019 -0.002676059 0.000707495 0.004153597 -0.002994478 -0.001549037 -0.003308136 0.000348963 0.003849702 -0.003297941 -0.000029724 -0.002143962 0.004205047 -0.002626620 0.004582500 0.000961431 -0.003125424 -0.003897713 0.000807786 0.018498745 0.004361867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -866.595961173897 -866.595983612570 -0.000022438673 -866.595983421069 0.000000191500 -866.595983763423 -0.000000342353 -866.595983778015 -0.000000014592 -866.595983783125 -0.000000005110 -866.595983783281 -0.000000000156 -866.595983783331 -0.000000000050 -866.595983783302 0.000000000029 -866.595983783 9 8.619985070500e+02 -5.368649258448e+03 1.963030859437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.762004 -13.971983 -9.971026 -9.918898 -9.916623 -9.909077 -9.909035 -9.908811 -9.908530 -9.908390 -9.907785 -9.907325 -9.906075 -9.905685 -9.905650 -9.905641 -9.904588 -9.901759 -9.898047 -9.877496 -9.875192 -0.933758 -0.825452 -0.783458 -0.775233 -0.729329 -0.691922 -0.678708 -0.676423 -0.673274 -0.664145 -0.629557 -0.598920 -0.556507 -0.550172 -0.545264 -0.539405 -0.536791 -0.509748 -0.488996 -0.474320 -0.468191 -0.434020 -0.426088 -0.414469 -0.405259 -0.403122 -0.400044 -0.394162 -0.382769 -0.380163 -0.378508 -0.373915 -0.372507 -0.359612 -0.348579 -0.331104 -0.326413 -0.325187 -0.321015 -0.315820 -0.311532 -0.309713 -0.306286 -0.298437 -0.295447 -0.289088 -0.282248 -0.264076 -0.260141 -0.236184 -0.228707 -0.227348 -0.220251 -0.217612 -0.142915 -0.047392 -0.043166 -0.039068 -0.035927 0.041490 0.079164 0.085801 0.089712 0.091964 0.093362 0.107615 0.109538 0.115148 0.118225 0.122247 0.126789 0.130914 0.132171 0.136719 0.139994 0.146984 0.155285 0.156871 0.160993 0.164442 0.169521 0.173294 0.180588 0.187199 0.190672 0.191696 0.198693 0.200722 0.207067 0.212822 0.220860 0.223142 0.224118 0.229212 0.236709 0.243856 0.251724 0.255651 0.260481 0.267658 0.275119 0.277560 0.280683 0.288654 0.292190 0.300758 0.308245 0.315694 0.317281 0.329493 0.337168 0.342742 0.349183 0.352559 0.354123 0.355672 0.361982 0.364511 0.370872 0.373156 0.376552 0.383418 0.392295 0.395819 0.399138 0.402236 0.409078 0.415808 0.419254 0.423282 0.427792 0.433471 0.441375 0.451075 0.457505 0.469347 0.472137 0.483159 0.488931 0.494139 0.509908 0.518452 0.524736 0.535953 0.547133 0.558828 0.565286 0.573651 0.592892 0.599336 0.609394 0.618082 0.624202 0.626477 0.633567 0.648096 0.653256 0.669364 0.675957 0.686694 0.713352 0.728472 0.743328 0.763029 0.794570 0.825587 0.834846 0.848504 0.864086 0.875278 0.888107 0.894620 0.909011 0.914838 0.924414 0.929158 0.942135 0.957092 0.975744 0.981383 0.989274 1.001985 1.018397 1.041381 1.046356 1.065417 1.075109 1.081949 1.091665 1.104882 1.123718 1.130231 1.146088 1.155213 1.171389 1.176114 1.194181 1.209798 1.238255 1.256228 1.269477 1.303018 1.314892 1.330078 1.337724 1.350365 1.363506 1.424168 1.463610 1.506914 1.518941 1.527741 1.577728 1.824167 22.308060 22.393198 22.504146 22.551362 22.553424 22.562039 22.583037 22.590968 22.616886 22.642894 22.666245 22.679280 22.684590 22.689548 22.710185 22.722152 22.733577 22.779256 22.791029 31.539243 41.580419 29.117070 22.049666 15.959382 15.954267 15.954045 15.955428 15.955545 15.955368 15.956247 15.955584 15.956199 15.954060 15.954286 15.958215 15.954018 15.954546 15.958278 15.957709 15.957948 15.956487 15.956571 2.469403 1.689243 1.524588 1.490729 1.524508 1.547995 1.589160 1.608739 1.626228 1.457599 1.524594 1.560958 1.407113 1.438511 1.469523 1.504463 1.501542 1.518867 1.224775 1.169969 1.015907 1.400569 1.121263 1.376500 1.101575 1.303394 1.350217 1.286765 1.262642 1.263503 1.165402 1.207255 1.263613 1.100786 1.204185 1.142554 1.045954 1.401058 1.120858 1.346161 1.356673 1.308044 1.352152 1.473243 1.529606 1.201488 1.460737 1.429110 1.428722 1.736058 1.162232 1.174734 1.262038 1.711724 1.753102 1.404300 1.407350 1.405156 1.454020 1.527848 1.349081 1.272047 1.390512 1.555256 1.271198 1.328587 1.325210 1.422340 1.255570 1.325111 1.168277 1.127748 1.203715 1.164527 1.199591 1.346738 1.253725 1.317521 1.356027 1.364679 1.409167 1.336976 1.470028 1.335392 1.525324 1.229168 1.535914 1.069750 1.320437 1.247980 1.246216 1.451859 1.206655 1.239014 1.462226 1.225250 1.307829 1.431383 1.315949 1.386992 1.428902 1.396451 1.576171 1.485780 1.291400 1.499227 1.458234 1.492702 1.713320 1.436248 1.509537 1.764783 1.613332 1.768010 1.850396 1.731047 1.844567 1.749570 1.684734 1.861943 2.042111 1.649229 1.756823 2.181436 1.931359 2.086130 1.977812 1.897381 1.775143 2.059988 1.863236 2.025671 2.325539 1.964977 1.874048 1.957243 2.194746 1.962953 1.952671 2.041826 2.174237 2.100334 1.825501 1.853960 2.005504 2.142300 2.056947 1.808487 2.219871 2.212241 2.116251 2.940505 3.124218 2.108291 2.164666 2.361729 2.005558 2.063717 2.132127 1.859439 2.888682 2.697678 2.248665 2.364029 2.445855 2.588217 2.636027 2.628044 2.249336 2.792979 2.629498 2.881669 2.748010 2.921488 2.891916 2.876555 2.775253 2.973412 2.856944 2.952459 3.071151 2.964358 2.895952 3.001732 2.918440 2.948278 2.839314 2.989654 2.630368 2.767442 2.638240 2.660032 2.684461 2.664362 2.755791 2.725856 2.675785 2.735807 2.749877 2.753398 2.750356 2.836530 2.796027 2.839187 3.211559 2.836996 2.876053 2.913000 3.429491 2.930504 2.965363 3.297558 3.472133 5.140185 57.408787 57.406015 57.411322 57.406552 57.405158 57.403987 57.405276 57.401634 57.411869 57.397979 57.392930 57.395823 57.394942 57.397051 57.390208 57.394121 57.391972 57.383471 57.384971 80.072646 105.843866 8.619985070500D+02 PT9076.300S Fri Nov 3 22:27:16 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.454749 -0.024815 -0.054166 0.002835 -0.463852 -0.463067 -0.469041 -0.465572 0.385635 0.484656 -0.644000 -0.390342 -0.391481 -0.423918 -0.432084 -0.251309 -0.257269 -0.242968 -0.269562 -0.243337 -0.245046 0.200404 0.221721 0.241793 0.257995 0.222234 0.207183 0.208583 0.208846 0.207649 0.224482 0.224320 0.210087 0.334321 0.253715 0.180406 0.273397 0.251229 0.228293 0.229703 0.229301 0.232145 0.231624 0.234019 0.00000 -9.90908 -9.90903 -9.90881 -9.90853 -9.90839 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170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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0.000009802 -0.000003163 0.000004227 0.000049496 -0.000029888 0.000016388 0.000008346 0.000000759 -0.000005206 -0.000000921 0.000032721 0.000009723 -0.000005988 0.000002309 0.000014876 -0.000012361 0.000009454 -0.000007612 0.000003347 0.000006138 -0.000008611 -0.000000505 0.000006302 -0.000002765 0.000004785 0.000001698 0.000012162 -0.000010650 -0.000000004 -0.000013915 0.000010102 0.000000180 0.000002601 -0.000001933 0.000007997 -0.000013415 258.20939999999985 AuxInfo=1/0/N:11,20,21,16,18,17,19,12,14,13,15,5,6,7,8,9,10,3,4,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3/rA:44ONCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s2s5;s2s6;s4;s4;s2;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s3;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000201485 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.20939999999985 0 1 AuxInfo=1/0/N:11,20,21,16,18,17,19,12,14,13,15,5,6,7,8,9,10,3,4,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3/rA:44ONCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s2s5;s2s6;s4;s4;s2;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s3;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19598.inp" -scrdir="/scratch/" chk=000201485-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000201485 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000491 0.000084 0.042734 0.013915 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.045465e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1677.0238876329 256 596 256 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.20939999999985 AuxInfo=1/0/N:11,20,21,16,18,17,19,12,14,13,15,5,6,7,8,9,10,3,4,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3/rA:44ONCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s2s5;s2s6;s4;s4;s2;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s3;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.686063 0.000000 2.416335 3.007492 0.000000 1.485346 4.490623 1.575651 0.000000 2.980735 2.555036 1.549426 2.620132 0.000000 2.898605 2.549672 1.552731 2.585706 2.530100 0.000000 4.373297 1.483818 2.548447 3.981768 1.556713 2.925279 0.000000 4.321677 1.485018 2.553520 3.961440 2.933335 1.554862 2.434838 0.000000 2.463850 5.414105 2.595888 1.553622 3.066828 3.970107 4.515764 5.149332 0.000000 2.483045 5.379776 2.573770 1.550180 3.975079 3.035132 5.120096 4.458762 2.562821 0.000000 4.836380 1.477853 3.846025 5.085444 3.212875 3.207528 2.485293 2.485895 6.064847 6.063139 0.000000 3.762617 6.339427 3.501629 2.610002 4.111856 4.881037 5.376165 5.963181 1.418652 2.981207 7.189549 0.000000 2.814570 6.385286 3.766733 2.577555 5.081160 3.908806 6.278804 5.411670 3.498405 1.416691 6.846496 3.942418 0.000000 2.796093 5.758557 3.390527 2.568070 3.230937 4.744323 4.719239 5.822007 1.422665 3.822227 6.176176 2.435764 4.544557 0.000000 3.799017 5.640789 3.051722 2.593892 4.535233 3.449802 5.402055 4.565533 3.329787 1.420931 6.584660 3.232709 2.430571 4.731039 0.000000 4.881626 7.385006 4.726130 3.906388 5.029316 6.186741 6.250296 7.180176 2.464090 4.365565 8.218444 1.413148 5.199914 2.814190 4.571135 0.000000 4.216682 7.436313 4.931355 3.885289 6.350035 4.900185 7.437840 6.294878 4.712740 2.465316 7.958955 4.856542 1.413425 5.839805 2.812864 6.048415 0.000000 4.181260 6.896419 4.647031 3.879174 4.342806 6.081148 5.699757 7.066174 2.468150 4.977597 7.351109 2.818364 5.667961 1.412053 5.730254 2.437020 6.860665 0.000000 4.929165 6.802440 4.406167 3.895803 5.919385 4.537958 6.709717 5.578223 4.590072 2.468001 7.730376 4.302090 2.814707 5.987595 1.412007 5.519539 2.436318 6.914382 0.000000 5.058893 7.639854 5.206728 4.412449 5.135314 6.707299 6.401180 7.673931 2.859368 5.205838 8.298836 2.453267 5.952548 2.450290 5.673433 1.412904 6.959313 1.413002 6.724642 0.000000 5.106527 7.629450 5.200319 4.410932 6.713744 5.175264 7.633940 6.377476 5.168902 2.860951 8.364559 5.013989 2.451986 6.466525 2.450556 6.194147 1.412650 7.417763 1.413459 7.308750 0.000000 3.371212 3.345363 1.111755 2.170308 2.156510 2.174973 2.770135 2.786248 2.833018 2.769098 4.483297 3.294658 4.137431 3.830746 2.713443 4.488249 5.116766 4.898866 4.048470 5.178684 5.091023 0.000000 3.417780 3.481020 2.201522 2.883348 1.105646 3.502495 2.179405 3.923830 2.728095 4.298103 4.174597 3.617627 5.459729 2.669806 4.802132 4.286720 6.736449 3.529173 6.213290 4.259346 7.065252 2.486872 0.000000 2.619010 2.867492 2.178387 2.846428 1.106283 2.813200 2.200805 3.362416 3.365829 4.281764 2.985203 4.629079 5.149447 3.213582 5.113206 5.510773 6.495042 4.392200 6.464317 5.422588 7.069128 3.073787 1.783879 0.000000 2.516371 2.861884 2.176606 2.808899 2.808409 1.105588 3.351782 2.201023 4.234370 3.380937 2.979188 5.348796 3.935777 4.784254 4.132042 6.623628 5.013446 6.177501 5.165695 6.984781 5.554784 3.084141 3.832327 2.639238 0.000000 3.280313 3.481814 2.202399 2.818550 3.501257 1.106002 3.920623 2.183734 4.281771 2.653708 4.171692 4.995092 3.395153 5.277923 2.841735 6.378791 4.139654 6.603702 3.694110 7.082160 4.276731 2.516033 4.363608 3.833276 1.779163 0.000000 5.032372 2.114718 3.511009 4.805316 2.197530 3.931551 1.106269 3.388300 5.144771 6.072676 2.640284 6.038970 7.195657 5.066790 6.433467 6.744222 8.414360 5.894707 7.768511 6.688555 8.675572 3.780394 2.516635 2.527960 4.180006 4.971148 0.000000 4.986557 2.105026 2.811425 4.277930 2.183368 3.328755 1.110354 2.707544 4.676159 5.249379 3.398536 5.263593 6.534980 5.058021 5.248577 6.087074 7.590038 5.915588 6.510239 6.388190 7.589083 2.571963 2.481407 3.103977 4.026388 4.136514 1.784755 0.000000 4.941659 2.105775 2.818039 4.260375 3.336889 2.184269 2.708342 1.110419 5.309073 4.588758 3.398698 5.880153 5.683079 6.128907 4.357341 7.065895 6.440727 7.277640 5.300741 7.698418 6.285201 2.591850 4.137829 4.036326 3.105623 2.492165 3.706629 2.505299 0.000000 4.953572 2.115554 3.516965 4.775605 3.939208 2.198252 3.387849 1.106216 6.087448 5.090707 2.639874 6.926982 5.851021 6.765625 5.192958 8.190745 6.606355 8.057028 6.025011 8.701876 6.694084 3.800947 4.974685 4.190629 2.531968 2.523576 4.211893 3.706220 1.784859 0.000000 5.516599 2.115024 4.578765 5.802746 4.196537 3.614438 3.423605 2.717496 6.928585 6.588488 1.105354 8.031252 7.268622 7.140962 7.043960 9.135494 8.264528 8.365967 8.062664 9.293777 8.635371 5.170946 5.205376 3.989543 3.343162 4.393285 3.642869 4.192766 3.621217 2.400359 0.000000 5.540388 2.115128 4.572633 5.807745 3.612050 4.188176 2.713943 3.424830 6.591105 6.927379 1.105412 7.716380 7.758082 6.510821 7.461636 8.614593 8.929111 7.557050 8.668446 8.552422 9.349072 5.161480 4.387525 3.337743 3.978873 5.200706 2.396877 3.620022 4.194109 3.645044 1.786636 0.000000 4.042968 2.199597 3.608875 4.570928 3.027003 3.017188 2.866499 2.862597 5.580273 5.603137 1.117049 6.825602 6.234273 5.595262 6.342486 7.862827 7.410504 6.824043 7.498309 7.871467 7.985517 4.467889 4.008526 2.462123 2.448840 3.995682 3.068096 3.904197 3.901402 3.060093 1.794154 1.795138 0.000000 0.991514 5.648172 3.278139 2.028382 3.770038 3.866032 5.240852 5.308966 2.507463 2.795122 5.747923 3.725165 2.803075 2.634499 4.185098 4.692741 4.173040 3.881579 5.205221 4.764877 5.209094 4.130258 4.001579 3.361073 3.469022 4.142404 5.827665 5.831630 5.896329 5.932327 6.440485 6.393125 4.895619 0.000000 4.155273 6.485079 3.625900 2.830480 4.550515 4.825985 5.672757 5.887539 2.182189 2.659282 7.452254 1.093391 3.660510 3.433700 2.475407 2.165502 4.326830 3.911299 3.385040 3.434873 4.219694 3.203459 4.224986 5.177961 5.428652 4.717047 6.468471 5.435639 5.667716 6.792491 8.196347 8.079973 7.161867 4.212713 0.000000 2.426206 6.542318 4.059352 2.775718 5.158330 4.169298 6.446786 5.717632 3.651850 2.177945 6.780613 4.358460 1.094452 4.397796 3.427750 5.518263 2.167419 5.546410 3.908376 6.036250 3.435295 4.664158 5.556188 4.993184 3.908562 3.851331 7.265972 6.868563 6.170343 6.118832 7.218330 7.650034 6.020688 2.182047 4.325816 0.000000 2.431252 5.391308 3.398841 2.744359 2.983280 4.545625 4.466077 5.592884 2.177754 4.149468 5.562072 3.428893 4.748342 1.094891 5.224206 3.909014 6.127489 2.173856 6.504371 3.439390 6.896111 4.099913 2.641904 2.604039 4.361952 5.212954 4.706334 5.031733 6.082575 6.461135 6.526796 5.849201 4.866847 2.326246 4.342452 4.404975 0.000000 4.193080 5.195628 2.800508 2.808233 4.161192 3.388868 4.836800 4.217410 3.353998 2.187305 6.318626 3.133117 3.431353 4.732626 1.095773 4.397602 3.908281 5.651915 2.162786 5.522693 3.432955 2.092207 4.342688 4.936930 4.273532 2.965627 5.863028 4.494816 3.801157 4.967661 6.828930 7.120533 6.236691 4.695750 2.374817 4.345768 5.281003 0.000000 5.855967 8.192907 5.549785 4.781713 5.946151 6.973556 7.063538 7.915683 3.450613 4.998607 9.124217 2.173319 5.804734 3.910139 4.950242 1.096004 6.456481 3.433215 5.703061 2.178837 6.415253 5.149677 5.201410 6.515368 7.500315 7.062269 7.583659 6.768227 7.679134 8.921637 10.017046 9.533580 8.829578 5.667529 2.482476 6.241045 5.004984 4.728231 0.000000 4.824327 8.281416 5.862448 4.751785 7.224470 5.736942 8.346292 7.148878 5.548637 3.451686 8.673336 5.743654 2.174803 6.549007 3.908838 6.855525 1.096050 7.539934 3.432807 7.683694 2.178612 6.143471 7.633104 7.251494 5.695038 4.987087 9.294798 8.573249 7.378104 7.368099 8.925414 9.652712 8.045689 4.644704 5.285241 2.486494 6.762279 5.004239 7.260525 0.000000 4.794169 7.389414 5.426213 4.741510 4.882346 6.803228 6.171467 7.726334 3.455475 5.931957 7.687801 3.914418 6.541870 2.173639 6.766601 3.433713 7.773292 1.096096 7.965604 2.179663 8.419071 5.774617 4.055866 4.760605 6.785812 7.419760 6.187289 6.484692 8.019173 8.697944 8.732250 7.766124 7.121017 4.443646 5.007359 6.288771 2.496441 6.693542 4.344395 8.387135 0.000000 5.906500 7.244703 5.061408 4.766321 6.539217 5.178448 7.161297 5.994603 5.360877 3.454581 8.296419 4.890764 3.910645 6.781502 2.173326 6.005687 3.433291 7.625414 1.096033 7.299891 2.180322 4.502980 6.794842 7.201694 5.932732 4.318582 8.230784 6.807573 5.529026 6.418768 8.590043 9.219078 8.189333 6.231011 3.869205 5.004195 7.362135 2.478428 6.029726 4.344473 8.701440 0.000000 6.116121 8.594655 6.265908 5.508131 6.101527 7.780292 7.295823 8.697788 3.955085 6.268391 9.248591 3.447125 6.973892 3.444894 6.678109 2.182584 7.923722 2.183007 7.667477 1.095723 8.243439 6.194010 5.157347 6.378597 8.059560 8.166411 7.490737 7.241188 8.690930 9.741478 10.268774 9.428838 8.839319 5.772611 4.338197 7.042925 4.345918 6.496763 2.515808 8.611800 2.517492 8.185974 0.000000 6.167206 8.587860 6.260909 5.506577 7.785951 6.151942 8.654031 7.277994 6.226664 3.956616 9.328135 5.975267 3.446619 7.521423 3.445141 7.078389 2.182951 8.422892 2.183456 8.236331 1.095665 6.102930 8.142326 8.150056 6.528897 5.189593 9.711007 8.569509 7.134761 7.508668 9.530705 10.336000 8.972031 6.234303 5.124121 4.340000 7.969301 4.336485 7.189640 2.516490 9.428032 2.518476 9.125395 0.000000 C19H23NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.20939999999985 AuxInfo=1/0/N:11,20,21,16,18,17,19,12,14,13,15,5,6,7,8,9,10,3,4,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3/rA:44ONCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s2s5;s2s6;s4;s4;s2;s9;s10;s9;s10;s12;s13;s14;s15;s16s18;s17s19;s3;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s1;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3475196 0.2684459 0.1784053 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= 14878 NPrTT= 75201 LenC2= 13484 LenP2D= 43145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.72D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 249 249 249 250 250 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -866.246895095157 -866.375436736494 -0.128541641338 -866.574050245141 -0.198613508647 -866.583450140141 -0.009399895000 -866.593986056670 -0.010535916529 -866.595697394783 -0.001711338114 -866.595753399544 -0.000056004761 -866.595759551780 -0.000006152236 -866.596030438098 -0.000270886318 -866.596031179116 -0.000000741018 -866.596031094403 0.000000084712 -866.596031544817 -0.000000450414 -866.596031557995 -0.000000013178 -866.596031558520 -0.000000000525 -866.596031558699 -0.000000000179 -866.596031558690 0.000000000009 -866.596031559 16 8.619982157526e+02 -5.368648871582e+03 1.963030736637e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795770. IVT= 218746 IEndB= 218746 NGot= 939524096 MDV= 398215495 LenX= 398215495 LenY= 398149518 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549589873. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 3.51D+02 7.19D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 5.77D+01 1.30D+00. 132 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 2.26D-01 4.39D-02. 132 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 6.38D-05 5.68D-04. 74 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 1.37D-08 8.99D-06. 4 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.48D-12 7.15D-08. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 8.92D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 609 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.409 -8.962 235.704 -14.781 5.829 175.315 321.342 -27.253 401.912 -45.295 23.477 373.584 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5011.400S Fri Nov 3 22:48:23 2017 -18.76201 -13.97199 -9.97103 -9.91890 -9.91663 -9.90908 -9.90904 -9.90881 -9.90853 -9.90839 -9.90778 -9.90733 -9.90608 -9.90569 -9.90565 -9.90564 -9.90459 -9.90175 -9.89805 -9.87750 -9.87519 -0.93376 -0.82545 -0.78346 -0.77523 -0.72933 -0.69192 -0.67871 -0.67642 -0.67327 -0.66415 -0.62956 -0.59892 -0.55651 -0.55017 -0.54526 -0.53941 -0.53679 -0.50975 -0.48900 -0.47432 -0.46819 -0.43402 -0.42609 -0.41447 -0.40526 -0.40312 -0.40004 -0.39416 -0.38277 -0.38016 -0.37851 -0.37392 -0.37251 -0.35961 -0.34858 -0.33111 -0.32642 -0.32519 -0.32102 -0.31582 -0.31153 -0.30971 -0.30629 -0.29844 -0.29545 -0.28909 -0.28225 -0.26408 -0.26014 -0.23619 -0.22871 -0.22735 -0.22025 -0.21761 -0.14292 -0.04739 -0.04316 -0.03907 -0.03593 0.04148 0.07917 0.08579 0.08971 0.09197 0.09336 0.10762 0.10954 0.11515 0.11822 0.12225 0.12679 0.13091 0.13217 0.13672 0.13999 0.14698 0.15527 0.15687 0.16099 0.16444 0.16952 0.17329 0.18059 0.18719 0.19067 0.19169 0.19869 0.20072 0.20706 0.21282 0.22086 0.22315 0.22412 0.22922 0.23671 0.24386 0.25172 0.25565 0.26047 0.26765 0.27512 0.27755 0.28068 0.28864 0.29220 0.30075 0.30823 0.31568 0.31728 0.32949 0.33717 0.34274 0.34917 0.35256 0.35413 0.35566 0.36198 0.36452 0.37088 0.37316 0.37655 0.38340 0.39227 0.39581 0.39913 0.40222 0.40907 0.41580 0.41924 0.42328 0.42779 0.43346 0.44136 0.45107 0.45750 0.46934 0.47213 0.48315 0.48893 0.49414 0.50990 0.51846 0.52474 0.53593 0.54713 0.55883 0.56528 0.57365 0.59289 0.59933 0.60940 0.61809 0.62420 0.62647 0.63356 0.64809 0.65323 0.66934 0.67594 0.68668 0.71335 0.72847 0.74333 0.76304 0.79456 0.82560 0.83484 0.84849 0.86407 0.87528 0.88811 0.89463 0.90902 0.91484 0.92441 0.92917 0.94213 0.95708 0.97574 0.98138 0.98927 1.00196 1.01839 1.04138 1.04634 1.06541 1.07510 1.08196 1.09167 1.10487 1.12371 1.13023 1.14608 1.15520 1.17138 1.17610 1.19418 1.20979 1.23825 1.25623 1.26947 1.30302 1.31487 1.33007 1.33770 1.35037 1.36350 1.42415 1.46360 1.50691 1.51894 1.52774 1.57774 1.82416 22.30806 22.39320 22.50415 22.55136 22.55342 22.56204 22.58304 22.59097 22.61688 22.64289 22.66624 22.67928 22.68459 22.68955 22.71019 22.72215 22.73358 22.77925 22.79103 31.53924 41.58041 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.460991 -0.020096 -0.036673 0.013642 -0.458388 -0.447996 -0.461315 -0.459039 0.313731 0.430656 -0.631890 -0.383993 -0.411969 -0.406917 -0.417951 -0.246454 -0.233996 -0.249772 -0.260096 -0.238845 -0.245191 0.197529 0.220908 0.233104 0.249351 0.217185 0.207683 0.207915 0.208112 0.208145 0.223213 0.222008 0.199487 0.344222 0.263461 0.224652 0.273886 0.250076 0.225240 0.224593 0.226738 0.227043 0.229818 0.229172 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C C C C C C C C C C C C C C -0.116769 -0.020096 0.160855 0.013642 -0.004375 0.018540 -0.045717 -0.042782 0.313731 0.430656 0.012819 -0.120532 -0.187317 -0.133031 -0.167875 -0.021213 -0.009403 -0.023033 -0.033053 -0.009027 -0.016019 0.00000 8.45605236e-01 2.05404837e-01 1.05528357e-01 2.07408841e+02 -8.96203274e+00 2.35704479e+02 -1.47812575e+01 5.82928188e+00 1.75315145e+02 -0.0006 -0.0005 0.0008 2.5992 11.3018 14.1812 29.1853 49.6601 53.7247 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.4724 49.5743 53.6268 66.5458 79.5636 83.4954 134.8216 199.1727 204.4426 217.5156 230.8039 246.0013 253.3985 274.0981 285.7979 298.1863 352.2429 373.5897 404.0918 405.3295 411.1737 415.3771 426.1537 464.3918 472.6196 507.5631 538.7041 559.8633 616.1691 617.4496 630.3359 654.2919 705.9470 710.8376 726.8387 746.6595 761.4825 771.3985 806.1758 832.7687 853.3018 859.4555 871.5537 906.4037 924.2985 933.6437 947.3845 967.6331 970.1317 977.7668 982.4152 983.8803 989.6190 991.0685 995.7199 998.1852 1029.7354 1032.1792 1041.2498 1043.7730 1052.0542 1086.7441 1092.2076 1104.0114 1120.8846 1145.6753 1149.4985 1165.8709 1172.3570 1173.7710 1185.6087 1195.2891 1197.8028 1212.4479 1239.1087 1266.6564 1276.8279 1286.5046 1299.7951 1313.8319 1318.8781 1320.5588 1333.0800 1340.6005 1347.9471 1359.6770 1375.1636 1378.6440 1427.3038 1429.1264 1433.7115 1449.0794 1456.2251 1458.3026 1461.6960 1477.5858 1478.4803 1481.2665 1494.5064 1585.9644 1589.5833 1606.6640 1611.2181 2879.4352 2954.6188 2955.1466 2959.0213 2992.0909 2998.6276 3011.2793 3033.7712 3039.0583 3057.4684 3063.2863 3069.0280 3120.5548 3122.7963 3128.3828 3132.1249 3141.1931 3147.9771 3152.0162 3157.8125 3165.0676 3167.9201 3544.1859 3.9928 4.0696 3.2854 3.7691 3.9460 4.0660 3.9129 3.3783 2.1220 1.1503 3.4252 4.2384 4.7490 3.7271 4.3806 3.4978 6.9082 1.2143 2.7836 2.1662 1.9785 2.1805 2.6215 3.8463 2.9991 3.1578 3.9208 2.5599 6.3419 6.3951 6.2074 4.3439 1.7225 1.7998 2.9979 3.7108 1.8363 2.2246 1.5316 2.4777 1.2604 1.2674 3.6421 1.6983 1.7798 1.6297 3.1982 1.9769 1.9744 1.4204 1.8946 2.0879 4.9047 3.7958 1.3335 1.3210 2.3510 2.1561 1.9006 2.1269 2.7596 1.6259 1.6296 2.2730 1.3925 2.1785 1.4059 2.6804 1.0552 1.0669 1.9199 1.1629 1.1227 2.6057 1.3666 1.3700 1.7645 1.5064 1.3068 1.3968 1.3247 1.3550 1.3638 1.3247 1.3089 1.4540 6.7572 6.9060 1.1370 2.2093 2.2404 1.0804 1.1019 1.0705 1.0825 1.9791 1.1309 2.1513 1.0509 5.9662 6.0186 6.0599 6.0989 1.0539 1.0687 1.0747 1.0661 1.0595 1.0609 1.0750 1.0977 1.0978 1.1034 1.1024 1.1006 1.0846 1.0846 1.0871 1.0886 1.0925 1.0929 1.0946 1.0954 1.1007 1.0989 1.0658 0.0019 0.0059 0.0056 0.0098 0.0147 0.0167 0.0419 0.0790 0.0523 0.0321 0.1075 0.1511 0.1797 0.1650 0.2108 0.1832 0.5050 0.0999 0.2678 0.2097 0.1971 0.2217 0.2805 0.4887 0.3947 0.4793 0.6704 0.4728 1.4186 1.4365 1.4531 1.0957 0.5058 0.5358 0.9331 1.2189 0.6274 0.7800 0.5865 1.0124 0.5407 0.5516 1.6300 0.8221 0.8959 0.8370 1.6913 1.0906 1.0948 0.8001 1.0773 1.1908 2.8301 2.1967 0.7790 0.7755 1.4688 1.3534 1.2141 1.3652 1.7996 1.1313 1.1454 1.6323 1.0308 1.6847 1.0945 2.1466 0.8545 0.8660 1.5901 0.9789 0.9491 2.2568 1.2363 1.2951 1.6948 1.4690 1.3008 1.4206 1.3576 1.3922 1.4280 1.4027 1.4012 1.5837 7.5288 7.7336 1.3647 2.6586 2.7134 1.3367 1.3768 1.3414 1.3627 2.5458 1.4565 2.7811 1.3830 8.8416 8.9601 9.2166 9.3284 5.1484 5.4970 5.5299 5.4999 5.5887 5.6206 5.7434 5.9525 5.9738 6.0772 6.0947 6.1080 6.2226 6.2319 6.2684 6.2920 6.3514 6.3810 6.4075 6.4354 6.4963 6.4976 7.8877 0.1080 0.4205 0.2114 0.6258 0.0353 0.0770 1.1956 0.5531 0.4086 0.1383 0.4870 7.2646 0.5741 7.3571 9.5691 11.1188 6.4648 120.5615 0.3190 4.3817 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