Gaussian 09 GINC-KIMIK2073 CBGUSER 000237085 EM64L-G09RevD.01 10-Jan-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 258.20939999999985 0 1 AuxInfo=1/0/N:18,21,8,16,17,19,20,6,7,12,13,14,15,4,5,10,11,3,9,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:44ONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s6s7;s1s3;s3;s9;s10;s10;s11;s11;s12;s13;s16s17;s14;s15;s19s20;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s1;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14293.inp" -scrdir="/scratch/" chk=000237085.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 000237085 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 9 36 3 4 5 9 10 22 6 23 24 7 25 26 8 27 28 8 29 30 31 32 11 33 12 13 14 15 16 34 17 35 19 37 20 38 18 39 18 40 41 21 42 21 43 44 1.4414 0.9915 1.5022 1.5002 1.5023 1.5623 1.5168 1.1304 1.5373 1.1168 1.1123 1.5382 1.1119 1.111 1.5338 1.1082 1.1051 1.5336 1.1049 1.1086 1.1066 1.1055 1.5128 1.1193 1.4054 1.4009 1.4006 1.4036 1.3969 1.0881 1.3977 1.0947 1.3979 1.0921 1.397 1.0878 1.3986 1.0883 1.3978 1.0886 1.0877 1.398 1.0885 1.3991 1.0883 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 4 2 2 2 9 9 10 2 2 2 6 6 23 2 2 2 7 7 25 4 4 4 8 8 27 5 5 5 8 8 29 6 6 6 7 7 31 1 1 1 3 3 11 3 3 12 9 9 14 10 10 16 10 10 17 11 11 19 11 11 20 12 12 18 13 13 18 16 16 17 14 14 21 15 15 21 19 19 20 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 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 20 20 20 21 21 21 36 4 5 5 9 10 22 10 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 8 29 30 29 30 30 7 31 32 31 32 32 3 11 33 11 33 33 12 13 13 14 15 15 16 34 34 17 35 35 19 37 37 20 38 38 18 39 39 18 40 40 17 41 41 21 42 42 21 43 43 20 44 44 108.9568 113.474 111.2378 110.4177 107.1139 114.7161 106.8519 115.5873 104.343 107.4069 109.5836 108.0207 112.7258 109.7419 110.1015 106.5787 109.5242 112.4351 108.1652 109.9337 109.4266 107.2814 110.9196 109.6097 109.6115 109.5605 110.512 106.5265 111.1044 109.6102 109.369 110.5455 109.6021 106.4959 109.899 110.1342 110.2034 110.1721 110.2023 106.1707 112.9542 106.3601 106.7004 111.5529 108.5462 110.622 118.3449 122.4848 119.1636 121.0582 119.1041 119.8343 120.3695 120.223 119.406 120.3682 119.7045 119.9185 120.0083 119.415 120.5752 119.925 120.3812 119.6934 120.1696 119.8755 119.9545 120.2621 119.7445 119.9931 119.6655 120.1332 120.2006 120.1636 119.7953 120.041 120.1945 119.859 119.9464 119.8721 120.0936 120.0343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 36 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 10 10 10 22 22 22 2 2 9 9 22 22 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 1 1 3 3 33 33 3 3 13 13 3 3 12 12 9 9 15 15 9 9 14 14 10 10 34 34 10 10 35 35 11 11 37 37 11 11 38 38 12 12 39 39 13 13 40 40 14 14 42 42 15 15 43 43 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 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 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 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 3 11 33 9 10 22 9 10 22 6 23 24 6 23 24 7 25 26 7 25 26 1 11 33 1 11 33 1 11 33 12 13 12 13 12 13 8 27 28 8 27 28 8 27 28 8 29 30 8 29 30 8 29 30 7 31 32 7 31 32 7 31 32 6 31 32 6 31 32 6 31 32 14 15 14 15 14 15 16 34 16 34 17 35 17 35 19 37 19 37 20 38 20 38 18 39 18 39 18 40 18 40 21 42 21 42 21 43 21 43 17 41 17 41 16 41 16 41 20 44 20 44 19 44 19 44 -62.8291 174.4793 56.3604 -86.5061 43.2257 162.1417 148.2664 -82.0018 36.9142 173.1349 53.6132 -63.8748 -61.1993 179.2789 61.7909 -172.1544 65.3143 -52.9618 60.9274 -61.6039 -179.88 69.7976 -170.455 -48.3188 -59.4376 60.3098 -177.554 -177.1346 -57.3872 64.749 89.1792 -89.8744 -145.3995 35.5468 -29.4251 151.5212 58.196 -62.9142 -179.4984 176.6553 55.5452 -61.0391 -66.3341 172.5558 55.9715 -57.784 179.7462 63.3379 66.225 -56.2448 -172.6531 -176.1957 61.3345 -55.0738 -54.9633 66.5917 -176.6011 66.1758 -172.2692 -55.4619 -176.7435 -55.1885 61.6187 54.8402 -66.6922 176.4786 176.7671 55.2348 -61.5944 -66.1448 172.3229 55.4937 16.476 -162.8558 -107.0941 73.574 131.9734 -47.3585 -178.7088 1.7367 0.3771 -179.1775 178.7997 -2.2777 -0.2465 178.6761 -179.7332 -0.19 -0.4062 179.137 179.8928 0.1328 0.5526 -179.2074 -0.1548 -179.9311 179.4034 -0.373 -0.1068 179.7061 -179.0271 0.7858 -0.0037 -179.9536 -179.5415 0.5086 -0.2901 179.8265 179.4716 -0.4119 -0.201 -179.9101 179.5752 -0.1339 0.3317 -179.9594 -179.4807 0.2282 0.2675 -179.8314 -179.7827 0.1184 -0.1201 179.9788 179.7633 -0.1379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 13498 LenP2D= 43174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.05D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00320 0.00498 0.00536 0.00741 0.00791 0.00878 0.01465 0.01492 0.01573 0.01983 0.02065 0.02088 0.02090 0.02097 0.02108 0.02109 0.02111 0.02113 0.02114 0.02117 0.02118 0.02119 0.02124 0.02128 0.02131 0.02257 0.02934 0.03481 0.03953 0.04286 0.04437 0.04880 0.04938 0.05008 0.05318 0.05531 0.05840 0.05977 0.06173 0.06410 0.06684 0.06890 0.07865 0.08001 0.08049 0.08340 0.08570 0.09044 0.09138 0.09240 0.11976 0.12515 0.15149 0.15827 0.15960 0.15973 0.15995 0.15999 0.16000 0.16000 0.16003 0.16008 0.16053 0.16168 0.17993 0.18394 0.19334 0.21346 0.21870 0.21995 0.22006 0.22023 0.22450 0.23276 0.23503 0.24409 0.24633 0.25344 0.25798 0.27525 0.27924 0.28614 0.28729 0.30247 0.30541 0.31197 0.31508 0.31787 0.31864 0.32237 0.32337 0.32427 0.32759 0.32793 0.32956 0.33032 0.33113 0.33157 0.33217 0.34395 0.34447 0.34670 0.34980 0.34992 0.35006 0.35013 0.35035 0.35068 0.35079 0.35202 0.38668 0.40758 0.41535 0.41636 0.41841 0.42257 0.45320 0.45431 0.45652 0.45892 0.45951 0.45974 0.46144 0.49702 0.51900 RFO step: Lambda=-3.20898363D-08. 1 2 0.00116028 0.00000073 0.00000041 0.00000004 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 2.75678 1.92463 2.86687 2.82397 2.82956 3.00314 2.87985 2.10612 2.91423 2.07990 2.11299 2.91344 2.11374 2.08575 2.91917 2.09341 2.09170 2.91840 2.09172 2.09279 2.09717 2.09035 2.87563 2.10603 2.67738 2.68417 2.67282 2.67951 2.67091 2.07401 2.66675 2.06951 2.67100 2.06684 2.66820 2.07506 2.67033 2.07096 2.67391 2.07128 2.07100 2.67157 2.07166 2.67391 2.07148 2.07122 1.77167 2.02610 1.94786 1.92316 1.83150 1.97024 1.91677 1.98395 1.88107 1.87829 1.92943 1.89976 1.92941 1.92249 1.90799 1.87399 1.94236 1.91876 1.90098 1.91185 1.91390 1.87471 1.94177 1.89885 1.90088 1.91370 1.93203 1.87509 1.93610 1.90355 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-0.00039 -0.00028 -0.00041 -0.00045 -0.00033 -0.00032 -0.00036 -0.00025 0.00019 0.00030 0.00024 0.00036 0.00013 0.00024 0.00006 0.00009 0.00007 0.00011 0.00015 0.00012 0.00010 0.00014 0.00011 -0.00009 -0.00007 -0.00008 -0.00018 -0.00016 -0.00016 -0.00009 -0.00007 -0.00007 -0.00004 0.00001 0.00001 -0.00006 -0.00002 -0.00002 -0.00008 -0.00004 -0.00004 0.00007 0.00005 0.00003 0.00007 0.00005 0.00002 0.00006 0.00003 0.00001 0.00023 0.00029 0.00033 0.00038 0.00023 0.00029 0.00018 0.00019 0.00007 0.00008 -0.00020 -0.00010 -0.00008 0.00001 0.00001 0.00001 -0.00005 -0.00005 0.00000 0.00003 0.00005 0.00008 -0.00001 -0.00007 -0.00002 -0.00007 0.00004 0.00005 -0.00006 -0.00005 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00005 -0.00001 -0.00003 -0.00010 0.00002 -0.00005 0.00002 0.00009 0.00001 0.00008 0.00003 0.00003 0.00005 0.00005 -0.00003 -0.00003 -0.00006 -0.00007 -0.00011 0.00014 0.00015 -0.00002 0.00009 0.00012 -0.00004 -0.00008 0.00004 0.00001 -0.00003 -0.00002 -0.00004 0.00001 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0.00140 0.00142 0.00097 0.00105 0.00108 -0.00047 -0.00045 -0.00057 -0.00016 -0.00015 -0.00026 0.00082 0.00089 0.00090 0.00022 0.00029 0.00030 -0.00031 -0.00034 -0.00028 -0.00037 -0.00041 -0.00034 -0.00041 -0.00045 -0.00038 -0.00048 -0.00030 -0.00055 -0.00037 -0.00051 -0.00032 0.00005 0.00010 0.00008 0.00006 0.00011 0.00009 0.00008 0.00013 0.00011 -0.00010 -0.00008 -0.00012 -0.00024 -0.00023 -0.00026 -0.00008 -0.00006 -0.00010 -0.00001 0.00005 0.00005 -0.00004 0.00002 0.00001 -0.00005 0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00005 -0.00001 -0.00001 0.00005 0.00000 0.00000 -0.00017 -0.00017 -0.00006 -0.00006 -0.00003 -0.00003 0.00030 0.00033 0.00012 0.00015 -0.00029 -0.00012 -0.00011 0.00006 -0.00007 -0.00010 -0.00008 -0.00010 0.00008 0.00012 0.00009 0.00012 -0.00004 -0.00005 -0.00008 -0.00008 0.00003 0.00003 -0.00015 -0.00014 0.00001 -0.00002 0.00004 0.00001 -0.00003 0.00001 -0.00007 -0.00003 -0.00004 -0.00006 -0.00004 -0.00006 0.00005 0.00007 0.00005 0.00007 0.00004 0.00007 0.00007 0.00010 -0.00003 -0.00006 -0.00007 -0.00010 2.75667 1.92476 2.86703 2.82395 2.82966 3.00326 2.87981 2.10605 2.91427 2.07991 2.11296 2.91342 2.11370 2.08575 2.91915 2.09340 2.09171 2.91843 2.09172 2.09280 2.09717 2.09034 2.87561 2.10603 2.67739 2.68414 2.67277 2.67951 2.67091 2.07400 2.66673 2.06953 2.67097 2.06685 2.66820 2.07506 2.67033 2.07096 2.67390 2.07128 2.07099 2.67158 2.07165 2.67388 2.07147 2.07121 1.77144 2.02659 1.94779 1.92314 1.83134 1.97033 1.91675 1.98405 1.88106 1.87828 1.92932 1.89982 1.92948 1.92250 1.90793 1.87403 1.94227 1.91867 1.90095 1.91189 1.91403 1.87477 1.94179 1.89883 1.90091 1.91365 1.93203 1.87510 1.93607 1.90359 1.89941 1.93461 1.91466 1.87412 1.91725 1.90812 1.93181 1.90898 1.92993 1.86692 1.87630 1.94383 1.90236 2.00157 1.86415 1.87234 2.08374 2.12985 2.06959 2.11231 2.09056 2.07982 2.11269 2.08342 2.08708 2.10317 2.07932 2.10056 2.09973 2.06566 2.11774 2.10423 2.09426 2.08470 2.09337 2.09321 2.09660 2.10241 2.08820 2.09255 2.08510 2.09877 2.09929 2.10110 2.08901 2.09307 2.09580 2.09230 2.09508 2.08557 2.10002 2.09758 -0.48288 -2.68922 1.53157 -2.72414 -0.55446 1.54158 1.33539 -2.77811 -0.68208 3.00204 0.88826 -1.16615 -1.04535 3.12406 1.06965 -2.96130 1.20056 -0.84916 1.04352 -1.07780 -3.12752 0.72503 2.89685 -1.31458 -1.43591 0.73591 2.80766 2.76709 -1.34428 0.72748 1.92969 -1.21398 -2.27006 0.86946 -0.18828 2.95124 1.00609 -1.10388 3.14041 3.10634 0.99637 -1.04252 -1.12164 3.05157 1.01268 -0.99038 -3.12601 1.11764 1.13490 -1.00074 -3.04027 -3.09483 1.05272 -0.98681 -0.94038 1.15451 -3.07654 1.16087 -3.02743 -0.97529 -3.05660 -0.96172 1.09042 0.92796 -1.16640 3.06523 3.04545 0.95110 -1.10045 -1.17102 3.01781 0.96626 0.06688 -3.04069 -2.06879 1.10682 2.14725 -0.96032 -3.13535 0.00913 0.00824 -3.13046 3.13530 -0.02406 -0.00835 3.11547 -3.12163 0.00849 -0.01385 3.11626 3.12605 -0.01435 0.01784 -3.12255 -0.00094 -3.13918 3.13776 -0.00048 0.00120 3.13534 -3.12241 0.01173 0.00230 3.13984 -3.12747 0.01007 -0.01022 3.13643 3.13018 -0.00635 -0.00634 -3.14024 3.13189 -0.00201 0.00622 3.14012 -3.12790 0.00601 0.00548 3.14105 -3.13206 0.00352 -0.00153 -3.13711 3.13499 -0.00059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.006059 0.001160 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.570050e-08 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 9 36 3 4 5 9 10 22 6 23 24 7 25 26 8 27 28 8 29 30 31 32 11 33 12 13 14 15 16 34 17 35 19 37 20 38 18 39 18 40 41 21 42 21 43 44 1.4588 1.0185 1.5171 1.4944 1.4973 1.5892 1.524 1.1145 1.5421 1.1006 1.1181 1.5417 1.1185 1.1037 1.5448 1.1078 1.1069 1.5444 1.1069 1.1075 1.1098 1.1062 1.5217 1.1145 1.4168 1.4204 1.4144 1.4179 1.4134 1.0975 1.4112 1.0951 1.4134 1.0937 1.412 1.0981 1.4131 1.0959 1.415 1.0961 1.0959 1.4137 1.0963 1.415 1.0962 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 3 3 4 2 2 2 9 9 10 2 2 2 6 6 23 2 2 2 7 7 25 4 4 4 8 8 27 5 5 5 8 8 29 6 6 6 7 7 31 1 1 1 3 3 11 3 3 12 9 9 14 10 10 16 10 10 17 11 11 19 11 11 20 12 12 18 13 13 18 16 16 17 14 14 21 15 15 21 19 19 20 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 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 20 20 20 21 21 21 36 4 5 5 9 10 22 10 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 8 29 30 29 30 30 7 31 32 31 32 32 3 11 33 11 33 33 12 13 13 14 15 15 16 34 34 17 35 35 19 37 37 20 38 38 18 39 39 18 40 40 17 41 41 21 42 42 21 43 43 20 44 44 101.5089 116.0867 111.604 110.1887 104.9369 112.8864 109.8226 113.6717 107.7773 107.6183 110.5482 108.8482 110.5473 110.1504 109.3199 107.372 111.2891 109.9366 108.9183 109.5409 109.6585 107.4132 111.2554 108.796 108.9126 109.6467 110.6973 107.4346 110.9301 109.0656 108.8285 110.846 109.702 107.3785 109.8502 109.3257 110.6864 109.3747 110.579 106.9667 107.5075 111.3685 108.9966 114.6891 106.8098 107.2698 119.3921 122.0301 118.5777 121.0216 119.785 119.1652 121.0485 119.3712 119.5801 120.5037 119.139 120.3493 120.3051 118.3554 121.3362 120.563 119.9905 119.4465 119.942 119.9315 120.1262 120.4587 119.6451 119.8948 119.4667 120.2509 120.2809 120.3842 119.6901 119.9253 120.0813 119.881 120.0371 119.4943 120.3245 120.1803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 36 4 4 4 5 5 5 3 3 3 5 5 5 3 3 3 4 4 4 2 2 2 10 10 10 22 22 22 2 2 9 9 22 22 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 1 1 3 3 33 33 3 3 13 13 3 3 12 12 9 9 15 15 9 9 14 14 10 10 34 34 10 10 35 35 11 11 37 37 11 11 38 38 12 12 39 39 13 13 40 40 14 14 42 42 15 15 43 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 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 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 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 3 11 33 9 10 22 9 10 22 6 23 24 6 23 24 7 25 26 7 25 26 1 11 33 1 11 33 1 11 33 12 13 12 13 12 13 8 27 28 8 27 28 8 27 28 8 29 30 8 29 30 8 29 30 7 31 32 7 31 32 7 31 32 6 31 32 6 31 32 6 31 32 14 15 14 15 14 15 16 34 16 34 17 35 17 35 19 37 19 37 20 38 20 38 18 39 18 39 18 40 18 40 21 42 21 42 21 43 21 43 17 41 17 41 16 41 16 41 20 44 20 44 19 44 19 -27.6654 -154.0879 87.758 -156.1573 -31.8482 88.2442 76.4568 -159.2341 -39.1416 172.0308 50.9198 -66.7826 -59.8851 179.004 61.3016 -169.7167 68.7362 -48.7046 59.7771 -61.77 -179.2108 41.5589 165.9971 -75.3039 -82.2504 42.1878 160.8868 158.5661 -76.9957 41.7033 110.5907 -69.5385 -130.0332 49.8376 -10.759 169.1118 57.642 -63.2535 179.9279 177.977 57.0816 -59.7371 -64.2696 174.8349 58.0163 -56.7387 -179.1025 64.0427 65.0386 -57.3251 -174.1799 -177.3162 60.3201 -56.5347 -53.8792 66.1452 -176.2755 66.5157 -173.4599 -55.8807 -175.1271 -55.1027 62.4766 53.1662 -66.8284 175.6262 174.489 54.4944 -63.0509 -67.0974 172.908 55.3626 3.8419 -174.2088 -118.5297 63.4195 123.0303 -55.0205 -179.6592 0.5041 0.4655 -179.3712 179.6562 -1.3718 -0.472 178.5001 -178.8521 0.4917 -0.7895 178.5544 179.1044 -0.8291 1.0174 -178.9161 -0.0515 -179.8589 179.7848 -0.0226 0.0672 179.6399 -178.8924 0.6804 0.131 179.9006 -179.193 0.5766 -0.5837 179.704 179.3501 -0.3622 -0.3608 -179.919 179.4462 -0.112 0.3536 179.9117 -179.2181 0.34 0.3112 179.9647 -179.4578 0.1956 -0.0857 -179.7396 179.6262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:18,21,8,16,17,19,20,6,7,12,13,14,15,4,5,10,11,3,9,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:44ONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s6s7;s1s3;s3;s9;s10;s10;s11;s11;s12;s13;s16s17;s14;s15;s19s20;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s1;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.015586 0.000000 2.504973 1.502229 0.000000 3.094946 1.500245 2.510555 0.000000 4.492420 1.502342 2.479672 2.465838 0.000000 4.265136 2.481951 3.845999 1.537295 2.926595 0.000000 5.385877 2.483456 3.826299 2.923713 1.538158 2.511089 0.000000 5.453138 2.934737 4.372398 2.529731 2.533093 1.533777 1.533590 0.000000 1.441384 2.465528 1.562320 3.228633 3.745381 4.451584 4.848357 5.310309 0.000000 3.084223 2.542206 1.516797 2.916140 3.241643 4.410660 4.635722 4.915517 2.605459 0.000000 2.365245 3.818267 2.542779 4.617909 4.909011 5.930100 6.165812 6.732815 1.512758 3.103971 0.000000 4.474848 3.354379 2.509954 3.835089 3.451723 5.180421 4.896711 5.314548 3.815401 1.405370 4.098967 0.000000 2.899439 3.412638 2.558481 3.234203 4.363718 4.742177 5.587576 5.538618 3.056011 1.400942 3.426011 2.420033 0.000000 2.673302 4.815436 3.531010 5.296453 6.002349 6.682119 7.266379 7.638049 2.536998 3.599086 1.400614 4.612819 3.392977 0.000000 3.664103 4.463823 3.205786 5.554748 5.249055 6.785795 6.535817 7.369452 2.514744 3.887770 1.403569 4.535271 4.518357 2.426465 0.000000 5.414639 4.593478 3.804032 4.769681 4.662126 6.089050 6.001570 6.218043 4.976944 2.431376 5.099573 1.396934 2.794382 5.304279 5.590671 0.000000 4.208351 4.636970 3.836083 4.303268 5.372778 5.722991 6.578301 6.412282 4.421866 2.428156 4.575359 2.792474 1.397674 4.285109 5.575499 2.417647 0.000000 5.310640 5.124697 4.326316 4.968152 5.499790 6.329529 6.760480 6.717725 5.226376 2.810345 5.303050 2.423078 2.424119 5.169397 6.047595 1.398609 1.397773 0.000000 4.060341 6.086954 4.712491 6.648279 7.162192 8.055458 8.494230 8.954255 3.818083 4.654289 2.423715 5.423485 4.458382 1.397933 2.798045 5.949113 5.083241 5.801120 0.000000 4.769184 5.811801 4.472639 6.853801 6.543357 8.140127 7.878191 8.725178 3.802381 4.878012 2.424450 5.354929 5.360700 2.797309 1.397002 6.202218 6.205232 6.591247 2.420842 0.000000 4.929753 6.508849 5.097934 7.326532 7.396661 8.701793 8.764285 9.439239 4.313494 5.204367 2.800884 5.754063 5.337358 2.423361 2.423892 6.367454 5.991537 6.480434 1.398020 1.399132 0.000000 3.412664 2.125845 1.130448 3.433833 2.519007 4.603003 3.956069 4.841335 2.143311 2.145806 2.696091 2.594383 3.405801 3.883183 2.823070 3.972588 4.543357 4.772951 4.849877 4.051035 4.919465 0.000000 2.290764 2.129433 2.695170 1.116754 3.422926 2.184082 3.928215 3.496617 2.885948 3.062648 4.235587 4.250401 2.984085 4.712079 5.362587 5.114214 4.124615 5.065321 6.098454 6.611605 6.925548 3.768355 0.000000 3.680520 2.185703 2.845828 1.112307 2.773400 2.185375 3.366259 2.833627 3.825895 2.664585 5.032370 3.346808 2.850426 5.562907 5.984481 4.032267 3.632827 4.156364 6.850450 7.194294 7.572619 3.741498 1.786960 0.000000 4.975992 2.183638 2.814223 2.767929 1.111872 3.365787 2.183653 2.834048 4.294016 3.034362 5.314720 2.868273 4.147140 6.275152 5.683335 3.894795 4.913502 4.811885 7.377664 6.880197 7.643453 2.866242 3.777011 2.611625 0.000000 4.848364 2.128870 2.649551 3.418537 1.111008 3.921939 2.176472 3.491025 3.814587 3.588085 4.771393 3.649565 4.870860 6.000196 4.810172 4.948925 5.907192 5.943346 7.036218 6.053939 7.060738 2.204174 4.242256 3.780241 1.790119 0.000000 4.186629 2.749924 4.110408 2.175995 3.351146 1.108217 2.800482 2.172276 4.391526 4.962018 5.903992 5.862078 5.311994 6.718605 6.715708 6.890190 6.430778 7.141971 8.096776 8.093432 8.704731 4.812762 2.486138 3.097487 4.056832 4.157351 0.000000 4.746353 3.440569 4.667994 2.173698 3.927147 1.105107 3.478395 2.182107 5.196892 4.999156 6.642410 5.782791 5.063676 7.225887 7.621483 6.508891 5.881920 6.554764 8.610015 8.942524 9.382622 5.528867 2.520333 2.490811 4.185509 4.969111 1.773741 0.000000 6.417531 3.442255 4.639772 3.923684 2.174301 3.478539 1.104922 2.182228 5.776645 5.338918 7.002528 5.339434 6.380217 8.140533 7.234335 6.367415 7.262985 7.259522 9.308827 8.527775 9.482070 4.583999 4.974270 4.185235 2.490406 2.515252 3.815308 4.332255 0.000000 5.373028 2.750952 4.090506 3.350097 2.173919 2.800947 1.108580 2.172918 4.811450 5.172365 6.151338 5.600070 6.113478 7.326601 6.449515 6.808945 7.238036 7.544703 8.553543 7.815913 8.769441 4.165101 4.166966 4.058646 3.094424 2.472655 2.634496 3.815967 1.773530 0.000000 5.910362 3.395355 4.659545 2.832891 2.838076 2.178406 2.178726 1.106583 5.788080 4.873188 7.128279 5.060980 5.441540 7.943936 7.792288 5.762935 6.101508 6.247930 9.227102 9.095252 9.745122 5.135866 3.851847 2.686650 2.689551 3.850968 3.089432 2.494347 2.495477 3.090376 0.000000 6.307606 3.921918 5.399135 3.490907 3.493511 2.178495 2.178316 1.105524 6.224714 6.010308 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AuxInfo=1/0/N:18,21,8,16,17,19,20,6,7,12,13,14,15,4,5,10,11,3,9,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:44ONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s6s7;s1s3;s3;s9;s10;s10;s11;s11;s12;s13;s16s17;s14;s15;s19s20;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s1;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.623790 0.000000 2.459387 1.517085 0.000000 3.865847 1.494381 2.555103 0.000000 3.363338 1.497341 2.493257 2.453498 0.000000 4.573325 2.495826 3.891503 1.542142 2.922096 0.000000 4.157809 2.509037 3.857754 2.936304 1.541728 2.528133 0.000000 5.060326 2.962052 4.426347 2.547886 2.542254 1.544757 1.544353 0.000000 1.458826 2.463728 1.589195 3.821686 3.071679 4.880409 4.310564 5.256876 0.000000 3.213893 2.534217 1.523953 2.868250 3.826970 4.323246 5.036768 5.256551 2.606282 0.000000 2.462017 3.851727 2.619427 5.058243 4.532276 6.248766 5.826881 6.738429 1.521720 3.007770 0.000000 4.585247 3.547256 2.539515 3.543470 4.651140 5.063870 5.919012 5.968581 3.757412 1.416810 3.904437 0.000000 3.173543 3.232355 2.576055 3.430788 4.681217 4.627983 5.653649 5.793569 3.131596 1.420402 3.346278 2.439303 0.000000 2.787369 4.773303 3.704036 5.886427 5.608986 6.971195 6.741446 7.611028 2.556282 3.749052 1.414394 4.714827 3.540860 0.000000 3.780365 4.629156 3.218776 5.766971 5.123960 7.088342 6.565938 7.477443 2.543587 3.543634 1.417936 3.969210 4.200264 2.442488 0.000000 5.604059 4.758230 3.849474 4.508488 5.970337 5.930252 7.141024 7.019754 4.937903 2.463869 4.857267 1.413387 2.825488 5.381895 4.901500 0.000000 4.515665 4.522854 3.868068 4.415406 5.989406 5.557949 6.918287 6.867480 4.474341 2.458427 4.415646 2.814602 1.411181 4.384067 5.086504 2.442558 0.000000 5.579983 5.159475 4.373074 4.880740 6.544179 6.149037 7.580513 7.421827 5.233867 2.849446 5.077615 2.447074 2.453159 5.245252 5.399933 1.413078 1.414974 0.000000 4.198914 6.094351 4.893853 7.150269 6.921960 8.308673 8.116124 8.980400 3.853653 4.735893 2.452724 5.437183 4.491585 1.413432 2.818726 5.881236 5.015078 5.695494 0.000000 4.915766 5.981421 4.537060 7.050621 6.534947 8.405762 7.970761 8.866466 3.846540 4.573309 2.457677 4.802382 5.026278 2.825316 1.411950 5.441899 5.637257 5.835306 2.443463 0.000000 5.088258 6.611828 5.238816 7.663930 7.323497 8.953069 8.661851 9.544868 4.363687 5.089526 2.842202 5.478901 5.154676 2.453122 2.449188 5.910644 5.607771 5.976515 1.413733 1.414970 0.000000 3.379313 2.165739 1.114513 3.054162 2.599572 4.418451 4.112451 4.712723 2.202096 2.143067 2.992871 2.571406 3.453518 4.287482 3.102336 3.981477 4.596622 4.813676 5.324992 4.426197 5.387698 0.000000 3.940270 2.123040 2.736363 1.100636 3.404187 2.181518 3.937577 3.502925 3.989200 2.454338 5.009240 3.118952 2.684328 5.653206 5.774743 3.820468 3.468604 3.969841 6.842349 6.941131 7.415707 3.408095 0.000000 4.700384 2.157858 2.889732 1.118146 2.726771 2.183901 3.340235 2.824583 4.354229 3.156908 5.502419 3.397146 4.014978 6.484313 5.962716 4.375084 4.866555 5.024233 7.669199 7.231542 8.001443 2.991497 1.787888 0.000000 4.278179 2.152985 2.821338 2.722344 1.118543 3.333811 2.186705 2.827946 3.684165 4.057045 4.997875 4.554730 5.140992 6.215741 5.312678 5.893199 6.353626 6.678960 7.439345 6.702631 7.654408 2.497471 3.716346 2.515842 0.000000 3.041842 2.128826 2.638588 3.406937 1.103731 3.923267 2.177168 3.497308 2.645812 4.136297 4.049220 5.040688 4.970451 5.143181 4.613326 6.406506 6.346973 6.968161 6.424246 6.009153 6.796829 2.683948 4.231938 3.726531 1.791167 0.000000 4.210414 2.758765 4.134994 2.169390 3.341407 1.107784 2.819958 2.182699 4.841498 4.522511 6.188347 5.478909 4.522270 6.714424 7.205497 6.281527 5.461741 6.275052 8.074490 8.486109 8.874256 4.872118 2.485957 3.092848 4.027055 4.161516 0.000000 5.556616 3.444956 4.708909 2.170237 3.919447 1.106880 3.497550 2.195471 5.836168 4.885656 7.131300 5.421488 5.124248 7.825195 7.923441 6.096686 5.829772 6.282694 9.119817 9.202344 9.746250 5.179068 2.504447 2.489197 4.142428 4.965432 1.785256 0.000000 4.960082 3.456483 4.653918 3.928801 2.171867 3.498376 1.106891 2.197011 4.998245 5.941305 6.480724 6.742990 6.660776 7.465713 7.098001 8.019868 7.946938 8.557524 8.810872 8.501636 9.275181 4.716123 4.974893 4.141426 2.490297 2.504356 3.846190 4.355225 0.000000 3.738888 2.780689 4.110811 3.366107 2.169208 2.825542 1.107457 2.182812 4.243084 5.252104 5.747667 6.325997 5.627172 6.471920 6.672452 7.500269 6.916135 7.759718 7.874689 8.040526 8.573403 4.589386 4.190716 4.042349 3.094529 2.476381 2.666448 3.847535 1.784360 0.000000 5.775078 3.403004 4.704453 2.837470 2.837413 2.180035 2.180314 1.109775 5.722608 5.505577 7.154668 5.976575 6.237018 8.157096 7.712929 7.029308 7.248638 7.606914 9.479442 9.098743 9.904676 4.752875 3.837384 2.658788 2.668181 3.839827 3.094345 2.496594 2.495533 3.094306 0.000000 5.790130 3.952776 5.451421 3.511103 3.505660 2.194794 2.193071 1.106165 6.163271 6.254078 7.662802 7.009685 6.659345 8.451717 8.475101 8.005066 7.696113 8.316315 9.844371 9.863537 10.486404 5.793003 4.349469 3.842966 3.847788 4.342532 2.504977 2.562487 2.566462 2.500430 1.780916 0.000000 2.104432 2.791949 2.189052 4.260442 2.814538 5.188339 4.056932 5.236139 1.114461 3.502483 2.136489 4.496931 4.204829 3.266819 2.771870 5.782367 5.553366 6.230579 4.456372 4.109355 4.799917 2.375779 4.671510 4.676964 3.362578 2.045670 5.231267 6.207380 4.522799 4.051691 5.638018 6.119871 0.000000 5.058926 3.721729 2.728443 3.767992 4.519861 5.288430 5.865566 5.958814 4.015654 2.176517 4.227481 1.097520 3.434745 5.261334 4.009989 2.175707 3.912103 3.438880 5.961575 4.890146 5.805477 2.293805 3.628943 3.339308 4.176127 4.893818 5.870679 5.654984 6.553697 6.430050 5.791510 7.042645 4.516084 0.000000 2.461479 3.170669 2.782330 3.583343 4.573885 4.530608 5.381997 5.649139 2.895979 2.175259 3.250911 3.430255 1.095139 3.213902 4.394124 3.920475 2.180021 3.446418 4.323761 5.259871 5.234616 3.829878 2.954271 4.397703 5.248237 4.760260 4.185565 5.148451 6.403762 5.148521 6.266672 6.416397 3.973702 4.337381 0.000000 1.018468 1.873090 2.278995 3.013278 2.700015 3.574829 3.322209 4.093053 1.938642 3.102621 3.234376 4.469874 3.138496 3.709214 4.443368 5.520283 4.503699 5.537726 5.119520 5.674487 5.958222 3.252962 3.192778 3.933388 3.687019 2.664900 3.207934 4.574519 4.232107 2.918198 4.855270 4.810368 2.474661 4.918903 2.480893 0.000000 2.365871 4.676513 3.902257 5.739817 5.580536 6.643626 6.513918 7.342735 2.739476 3.954946 2.160129 5.115443 3.450563 1.093722 3.425198 5.748417 4.327074 5.418953 2.191332 3.918783 3.451632 4.696128 5.464887 6.495223 6.341658 5.171256 6.225634 7.499650 7.297948 6.088825 8.013875 8.086127 3.518562 5.775865 2.810539 3.281587 0.000000 4.165618 4.439748 3.073368 5.544491 4.711837 6.884166 6.216887 7.122074 2.747751 3.621394 2.184690 3.845099 4.590657 3.439994 1.098077 4.933625 5.531178 5.685843 3.916734 2.173428 3.440328 2.587081 5.705953 5.562150 4.695044 4.224866 7.156395 7.702911 6.644987 6.489257 7.218609 8.155884 2.695216 3.591123 4.894895 4.648638 4.332441 0.000000 6.628768 5.625162 4.717233 5.285950 6.724916 6.694010 7.914581 7.724055 5.854986 3.452850 5.712817 2.178165 3.921363 6.291269 5.542394 1.095906 3.438407 2.179978 6.664437 5.959098 6.511357 4.649829 4.666049 4.960308 6.495915 7.184472 7.151552 6.762251 8.735436 8.370200 7.600899 8.719763 6.616168 2.501989 5.016304 6.537878 6.745363 5.460644 0.000000 4.936930 5.272510 4.747216 5.148683 6.759335 6.104109 7.559257 7.481600 5.152055 3.448002 5.035814 3.910634 2.173234 4.716039 5.831802 3.436688 1.096074 2.179337 5.254175 6.273010 6.014096 5.571339 4.152509 5.721269 7.231150 7.093827 5.837328 6.334472 8.620907 7.426267 7.963918 8.215199 6.260170 5.008121 2.506706 4.964949 4.474759 6.399734 4.346079 0.000000 6.591920 6.221987 5.468975 5.843576 7.615219 7.035056 8.610153 8.364895 6.295646 3.945368 6.044427 3.442014 3.446152 6.082722 6.313788 2.181329 2.183357 1.095924 6.371619 6.589399 6.618603 5.885954 4.881641 5.954053 7.730840 8.060655 7.139858 7.057134 9.599395 8.779785 8.532089 9.222080 7.304259 4.345565 4.352255 6.563208 6.241145 6.636434 2.515234 2.513885 0.000000 4.814931 6.893615 5.789683 7.896900 7.783793 8.978264 8.885663 9.721837 4.730431 5.529824 3.442903 6.266382 5.046954 2.175907 3.914969 6.561703 5.404358 6.170392 1.096273 3.438148 2.178714 6.319023 7.507085 8.494688 8.375639 7.299616 8.638295 9.766296 9.614950 8.545954 10.292081 10.530929 5.370953 6.887835 4.769822 5.742650 2.525308 5.012958 7.356470 5.427100 6.727642 0.000000 5.898897 6.713766 5.245671 7.733889 7.162778 9.135769 8.647251 9.532425 4.719203 5.278579 3.448526 5.260937 5.873693 3.921480 2.176554 5.845869 6.400567 6.395925 3.438625 1.096179 2.180951 4.931801 7.664534 7.779834 7.183187 6.640240 9.312058 9.900997 9.105288 8.815370 9.659866 10.561283 4.853343 5.170422 6.220043 6.604508 5.014887 2.497906 6.184112 7.093279 7.088344 4.346614 0.000000 6.152412 7.692146 6.300711 8.708265 8.409070 10.016226 9.756262 10.632163 5.459707 6.059539 3.938243 6.326932 6.067250 3.447050 3.442996 6.604752 6.353424 6.622819 2.182804 2.182375 1.096042 6.409699 8.416424 9.019531 8.710330 7.874477 9.933117 10.785257 10.359853 9.665673 10.977723 11.577659 5.872107 6.642647 6.181001 7.033576 4.361516 4.344932 7.104593 6.681882 7.135803 2.514026 2.514680 0.000000 0.4650162 0.2226795 0.1766984 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= 250 250 250 250 250 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 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=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= 13438 LenP2D= 42953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.46D-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= 248 248 248 248 248 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -866.226352518343 -866.340934606938 -0.114582088595 -866.573286665850 -0.232352058912 -866.578426896703 -0.005140230854 -866.586588399027 -0.008161502323 -866.587196901322 -0.000608502296 -866.587240844522 -0.000043943200 -866.587247447865 -0.000006603344 -866.587270577500 -0.000023129634 -866.587274555469 -0.000003977969 -866.587273232315 0.000001323154 -866.587274914826 -0.000001682512 -866.587274922691 -0.000000007864 -866.587274923163 -0.000000000472 -866.587274923230 -0.000000000067 -866.587274923212 0.000000000018 -866.587274923 16 8.627244695822e+02 -5.388887408428e+03 1.972805093025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218318 IEndB= 218318 NGot= 402653184 MDV= 402517299 LenX= 402517299 LenY= 402451322 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.09625206e-01 3.53668787e-03 5.31447734e-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 -0.008317070 0.007002450 -0.022576592 -0.004724371 0.006175235 0.011785702 0.006342768 -0.018893368 -0.001014154 -0.000070573 -0.006406703 -0.006178069 0.000240729 -0.008201809 -0.006425898 -0.001477061 0.001752875 -0.006049237 -0.001007917 -0.004337221 0.005080920 -0.006426882 -0.000656048 -0.000106590 0.005197725 -0.007069423 0.005448308 0.000939497 -0.013553594 0.001630641 -0.007950784 -0.005109370 -0.001136617 -0.000747218 -0.001431500 0.002948440 0.000512670 0.004930817 -0.013478446 -0.002891605 0.007400436 -0.005990974 -0.001798268 -0.001213149 0.001850697 -0.000373239 0.002717742 0.010360208 0.000881255 0.005471027 -0.005591328 0.001729994 0.009923626 0.003144433 0.004140172 0.005979520 -0.004105422 0.004244428 -0.006619339 0.006824113 0.010424340 0.000322633 0.001216094 -0.007292261 0.006464548 -0.009267116 -0.008708701 0.003847959 0.008473849 -0.000099219 0.000859043 0.001600078 -0.000847706 0.003784399 0.000469036 -0.000367580 0.002198890 -0.002100051 0.001242003 -0.000486746 0.001132149 -0.000145574 0.002197142 -0.000328890 -0.000385347 0.000456273 0.002181455 0.001508963 0.001224895 -0.000602156 0.001496791 0.001803242 0.000962159 -0.000838081 -0.000427842 -0.000319459 0.001583585 0.003518030 0.009700875 -0.000161062 -0.005019399 0.003440209 -0.000602874 0.000491671 0.002719528 0.005320566 -0.003382902 -0.002506688 -0.000089112 -0.001090854 -0.000577065 -0.004007828 -0.004694886 0.002543220 0.000303289 0.001371037 0.005238831 0.000925242 0.003634138 -0.003581129 0.001159662 0.005404225 0.001850941 0.002907123 0.003441228 -0.002410211 0.002589728 -0.003652049 0.003097915 0.005639803 -0.000126879 0.000646291 0.022576592 0.005257577 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -866.607496878151 -866.607524807879 -0.000027929728 -866.607524689003 0.000000118876 -866.607524916059 -0.000000227057 -866.607524942893 -0.000000026834 -866.607524946270 -0.000000003376 -866.607524946339 -0.000000000069 -866.607524946397 -0.000000000058 -866.607524946398 -0.000000000001 -866.607524946 9 8.620017445965e+02 -5.365643947912e+03 1.961571745456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218318 IEndB= 218318 NGot= 402653184 MDV= 402517299 LenX= 402517299 LenY= 402451322 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. Fock matrices will be formed incrementally for 20 cycles. (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 -18.733843 -14.009857 -9.946644 -9.940194 -9.926045 -9.919308 -9.911923 -9.904562 -9.903988 -9.903337 -9.902581 -9.902426 -9.897848 -9.897101 -9.896147 -9.895893 -9.895204 -9.894862 -9.894015 -9.893297 -9.886931 -0.914592 -0.846266 -0.774952 -0.764036 -0.729400 -0.695714 -0.686448 -0.675393 -0.670617 -0.661139 -0.633330 -0.586335 -0.566939 -0.556285 -0.543328 -0.534460 -0.522746 -0.504272 -0.495030 -0.466428 -0.445048 -0.444273 -0.432328 -0.425227 -0.410859 -0.403253 -0.396309 -0.395098 -0.386036 -0.376998 -0.375686 -0.370519 -0.368259 -0.362105 -0.358032 -0.353530 -0.345538 -0.338212 -0.315915 -0.309403 -0.308591 -0.299977 -0.296784 -0.294870 -0.289577 -0.286972 -0.278523 -0.274679 -0.263013 -0.225531 -0.223038 -0.213317 -0.209848 -0.197922 -0.186215 -0.041200 -0.038030 -0.023775 -0.021226 0.065075 0.077733 0.083213 0.086800 0.095833 0.097955 0.099490 0.107806 0.109420 0.111515 0.119204 0.128485 0.132469 0.133378 0.138062 0.142871 0.144277 0.152797 0.158106 0.159309 0.165990 0.169820 0.175009 0.179369 0.184299 0.186954 0.193292 0.198061 0.199932 0.202097 0.204905 0.213146 0.215249 0.222750 0.229952 0.234318 0.237170 0.244253 0.249397 0.260627 0.265328 0.273715 0.280159 0.284962 0.287272 0.298908 0.299511 0.305099 0.309146 0.316164 0.323459 0.330965 0.333298 0.334013 0.344018 0.350200 0.355300 0.364679 0.367668 0.370125 0.374380 0.376501 0.379852 0.385703 0.397989 0.403399 0.409527 0.414311 0.416600 0.420992 0.425289 0.427653 0.429894 0.435946 0.444850 0.450491 0.460478 0.471874 0.475789 0.482196 0.489243 0.494923 0.500449 0.513380 0.529062 0.536857 0.549768 0.566629 0.585115 0.590234 0.605018 0.613833 0.628955 0.630963 0.634925 0.647716 0.651371 0.666695 0.682725 0.697397 0.707697 0.712824 0.728635 0.734706 0.769360 0.787162 0.806205 0.821298 0.835950 0.861018 0.882070 0.887964 0.906828 0.921839 0.928626 0.935846 0.944926 0.946394 0.959550 0.968054 0.981330 0.996023 1.007469 1.028156 1.044678 1.048948 1.058890 1.063881 1.084228 1.094954 1.107127 1.118682 1.138094 1.146734 1.152405 1.163305 1.166392 1.169032 1.188135 1.203509 1.215559 1.232298 1.267149 1.275318 1.304134 1.318719 1.371878 1.392832 1.404018 1.436896 1.487157 1.517156 1.527520 1.627741 1.803642 22.321309 22.382665 22.489586 22.546906 22.561469 22.566467 22.570944 22.589720 22.604466 22.632385 22.660028 22.666611 22.672665 22.684917 22.688635 22.701240 22.713628 22.781787 22.800898 31.547568 41.573793 29.117539 22.049437 15.958382 15.957768 15.957746 15.957954 15.954271 15.955585 15.956111 15.954531 15.954142 15.955616 15.957613 15.953874 15.955823 15.958422 15.954776 15.957521 15.956163 15.956002 15.954500 2.367931 1.788114 1.488789 1.506842 1.433344 1.577139 1.445331 1.620370 1.606432 1.608939 1.615883 1.552542 1.423776 1.528257 1.433802 1.444949 1.483426 1.390854 1.255389 1.024818 1.103075 1.128937 1.420221 1.171553 1.229945 1.181684 1.197934 1.330156 1.293678 1.285320 1.201730 1.281497 1.301388 1.256818 1.271599 1.342238 1.322585 1.290397 1.043761 1.082759 1.110674 1.431869 1.372303 1.449474 1.330994 1.222691 1.386998 1.421629 1.930896 1.212631 1.311685 1.216115 1.302936 1.874189 1.757807 1.398711 1.382476 1.445377 1.420952 1.668019 1.151056 1.478207 1.266748 1.346139 1.199433 1.163995 1.350568 1.402454 1.307149 1.177266 1.384936 1.025426 1.216068 1.290584 1.221057 1.281084 1.261459 1.464115 1.292964 1.609067 1.365095 1.437523 1.411443 1.510098 1.340294 1.156594 1.330199 1.506525 1.394339 1.370177 1.439629 1.134125 1.237427 1.390435 1.342936 1.129353 1.293240 1.631807 1.333031 1.237014 1.317177 1.537701 1.505456 1.347330 1.481727 1.593972 1.438736 1.473768 1.455105 1.495914 1.666526 1.663298 1.419223 1.632618 1.709998 1.842207 1.611871 1.997087 1.936640 1.667479 1.972025 1.569040 1.690890 1.497918 1.933979 1.898035 1.825898 2.301263 1.793283 1.932947 1.915779 1.741668 1.903864 2.077053 2.197858 2.222055 2.050939 2.068750 2.111706 2.271001 1.883431 1.959318 2.049020 2.142601 1.942812 2.020276 2.215982 2.061054 2.158779 2.264193 2.534577 2.875704 2.618022 2.067651 2.173425 2.192878 2.079359 2.071467 2.269489 2.244397 2.400774 2.374719 2.085239 2.353495 2.230741 2.543167 2.578464 2.703829 2.813880 2.765843 2.790267 2.780172 2.929620 2.919163 2.815132 2.908023 2.999871 2.877644 2.977472 2.878792 2.935647 2.877812 2.908971 2.989217 2.978845 2.976213 3.038754 2.877143 2.728645 2.638591 2.828042 2.733002 2.725084 2.754424 2.731610 2.709498 2.770216 2.681305 2.777995 2.701873 2.804257 2.895210 2.823964 2.792118 2.755465 2.792038 2.861508 2.952687 2.893787 3.227899 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13233 0.85945 0.94051 0.92878 1.07692 1.30546 1.05890 0.29644 0.50163 0.36082 1.15945 0.83082 0.82303 0.81254 0.89211 0.91132 1.18513 0.10281 0.06806 0.41690 1.17439 0.81392 0.72614 0.64883 0.77868 0.89389 0.90867 0.01899 0.04025 0.24977 1.17433 0.81417 0.73134 0.64237 0.85826 0.86109 0.90917 0.06154 0.12925 0.18214 1.17433 0.81416 0.73067 0.63206 0.89532 0.82235 0.91078 0.08543 0.10168 0.17767 1.17429 0.81422 0.72341 0.62515 0.86817 0.88474 0.90787 0.07973 0.13168 0.18776 1.17428 0.81422 0.72340 0.62792 0.85677 0.89548 0.90918 0.06793 0.14937 0.19142 1.17430 0.81428 0.72385 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0.02947 0.22364 0.11311 1.17442 0.81417 0.75446 0.53406 0.93296 0.77681 0.89350 0.14420 0.21930 0.00215 0.51619 0.27967 0.51604 0.23420 0.51202 0.30330 0.51139 0.29972 0.51941 0.25289 0.51190 0.28327 0.51333 0.28812 0.51343 0.28749 0.51193 0.27897 0.51305 0.29585 0.51525 0.26610 0.51721 0.28248 0.51711 0.25760 0.51230 0.21475 0.45757 0.18405 0.51152 0.21341 0.51726 0.26808 0.51640 0.26017 0.51630 0.25763 0.51599 0.25786 0.51664 0.26243 0.51683 0.26319 0.51641 0.26047 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 -0.461239 -0.202173 -0.253535 -0.363663 -0.344432 -0.397021 -0.409958 -0.399108 -0.238168 0.514396 0.458276 -0.450080 -0.392833 -0.390497 -0.411785 -0.231688 -0.238597 -0.244675 -0.225807 -0.234174 -0.246024 0.204141 0.249756 0.184689 0.188887 0.227694 0.204831 0.198555 0.199075 0.209100 0.191092 0.218650 0.200307 0.225283 0.272950 0.358376 0.275069 0.214661 0.223429 0.226075 0.226144 0.220921 0.219978 0.223123 0.00000 -8.99825603e-01 2.27877211e-01 1.02428414e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2871 0.5792 2.6035 3.5135 -116.7578 -122.6677 -122.4293 5.4842 0.3507 -6.5848 3.8604 -2.0494 -1.8110 5.4842 0.3507 -6.5848 30.6430 47.2422 9.4983 4.1514 -2.0910 -6.6876 20.9881 22.4144 11.0623 -5.9410 -5313.6069 -2184.4026 -942.6941 -115.3994 146.7773 -1.0074 -221.9620 147.1155 -226.5700 -1366.9923 -1062.2780 -534.4962 -105.1100 82.6895 -26.8837 0 -866.6075249 4.222E-9 1.145E-5 2.8701291,-1.5236929,-1.3464362,4.0773634,0.2607003,-4.895664 C01 [X(C19H23N1O1)] -0.8998256 0.2278772 1.0242841 @ -0.000017478 -0.000005119 0.000018868 0.000013473 0.000051134 -0.000008815 -0.000000952 0.000000677 0.000008847 -0.000003684 0.000001169 0.000000194 -0.000026577 -0.000059049 0.000016170 -0.000008603 -0.000011806 -0.000005565 0.000008390 0.000007763 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-0.000001831 -0.000003743 0.000000192 -0.000007406 -0.000000958 0.000017844 -0.000001751 0.000004257 -0.000003219 -0.000001265 0.000000624 0.000000809 -0.000003968 0.000000813 -0.000000649 -0.000002525 -0.000000518 0.000005121 -0.000000445 0.000004006 -0.000002230 -0.000002960 0.000001398 0.000003428 -0.000004119 0.000004968 -0.000006262 -0.000004928 0.000000087 -0.000003146 0.000002320 -0.000002642 258.20939999999985 AuxInfo=1/0/N:18,21,8,16,17,19,20,6,7,12,13,14,15,4,5,10,11,3,9,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:44ONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s6s7;s1s3;s3;s9;s10;s10;s11;s11;s12;s13;s16s17;s14;s15;s19s20;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s1;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000237085 EM64L-G09RevD.01 10-Jan-2018 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:18,21,8,16,17,19,20,6,7,12,13,14,15,4,5,10,11,3,9,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:44ONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s6s7;s1s3;s3;s9;s10;s10;s11;s11;s12;s13;s16s17;s14;s15;s19s20;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s1;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11402.inp" -scrdir="/scratch/" chk=000237085-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 000237085 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| 0.000296 0.000078 0.077064 0.026021 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.265338e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1675.4629365127 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:18,21,8,16,17,19,20,6,7,12,13,14,15,4,5,10,11,3,9,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:44ONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s6s7;s1s3;s3;s9;s10;s10;s11;s11;s12;s13;s16s17;s14;s15;s19s20;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s1;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.623791 0.000000 2.459388 1.517085 0.000000 3.865847 1.494381 2.555103 0.000000 3.363338 1.497341 2.493257 2.453498 0.000000 4.573325 2.495826 3.891504 1.542142 2.922096 0.000000 4.157809 2.509036 3.857754 2.936303 1.541728 2.528134 0.000000 5.060325 2.962051 4.426347 2.547885 2.542254 1.544758 1.544352 0.000000 1.458826 2.463728 1.589195 3.821686 3.071679 4.880409 4.310564 5.256875 0.000000 3.213894 2.534217 1.523953 2.868250 3.826970 4.323246 5.036767 5.256550 2.606282 0.000000 2.462018 3.851728 2.619428 5.058244 4.532277 6.248767 5.826881 6.738429 1.521721 3.007770 0.000000 4.585247 3.547255 2.539514 3.543470 4.651139 5.063869 5.919011 5.968580 3.757411 1.416810 3.904437 0.000000 3.173543 3.232356 2.576056 3.430788 4.681218 4.627983 5.653649 5.793569 3.131596 1.420404 3.346279 2.439303 0.000000 2.787369 4.773304 3.704036 5.886427 5.608986 6.971196 6.741446 7.611028 2.556282 3.749052 1.414393 4.714827 3.540860 0.000000 3.780365 4.629156 3.218776 5.766971 5.123961 7.088342 6.565939 7.477443 2.543588 3.543634 1.417936 3.969210 4.200264 2.442487 0.000000 5.604059 4.758231 3.849474 4.508488 5.970338 5.930252 7.141024 7.019754 4.937903 2.463869 4.857268 1.413388 2.825488 5.381895 4.901500 0.000000 4.515665 4.522854 3.868068 4.415406 5.989406 5.557949 6.918286 6.867479 4.474340 2.458428 4.415646 2.814603 1.411181 4.384067 5.086504 2.442558 0.000000 5.579982 5.159475 4.373073 4.880740 6.544179 6.149036 7.580513 7.421827 5.233866 2.849446 5.077614 2.447075 2.453158 5.245251 5.399932 1.413078 1.414974 0.000000 4.198915 6.094352 4.893854 7.150270 6.921960 8.308674 8.116125 8.980400 3.853654 4.735893 2.452724 5.437184 4.491585 1.413431 2.818726 5.881236 5.015078 5.695494 0.000000 4.915767 5.981421 4.537060 7.050621 6.534947 8.405762 7.970761 8.866466 3.846540 4.573309 2.457677 4.802382 5.026278 2.825316 1.411950 5.441900 5.637258 5.835306 2.443463 0.000000 5.088258 6.611828 5.238816 7.663930 7.323497 8.953069 8.661851 9.544868 4.363687 5.089526 2.842201 5.478901 5.154676 2.453121 2.449187 5.910644 5.607771 5.976515 1.413733 1.414970 0.000000 3.379314 2.165739 1.114512 3.054163 2.599573 4.418452 4.112451 4.712723 2.202096 2.143066 2.992871 2.571406 3.453519 4.287482 3.102336 3.981477 4.596622 4.813676 5.324993 4.426197 5.387698 0.000000 3.940270 2.123040 2.736364 1.100637 3.404187 2.181519 3.937577 3.502926 3.989199 2.454337 5.009240 3.118952 2.684328 5.653206 5.774743 3.820468 3.468603 3.969841 6.842349 6.941130 7.415707 3.408095 0.000000 4.700384 2.157858 2.889732 1.118146 2.726771 2.183901 3.340234 2.824582 4.354229 3.156908 5.502420 3.397145 4.014979 6.484314 5.962716 4.375084 4.866555 5.024233 7.669199 7.231543 8.001443 2.991497 1.787888 0.000000 4.278179 2.152984 2.821338 2.722344 1.118543 3.333811 2.186704 2.827945 3.684165 4.057045 4.997876 4.554729 5.140993 6.215741 5.312679 5.893200 6.353626 6.678959 7.439346 6.702631 7.654408 2.497471 3.716346 2.515842 0.000000 3.041842 2.128827 2.638589 3.406938 1.103731 3.923268 2.177169 3.497308 2.645812 4.136297 4.049221 5.040688 4.970452 5.143181 4.613327 6.406507 6.346973 6.968161 6.424246 6.009153 6.796829 2.683949 4.231938 3.726532 1.791167 0.000000 4.210414 2.758765 4.134994 2.169389 3.341407 1.107784 2.819958 2.182699 4.841497 4.522510 6.188347 5.478908 4.522270 6.714424 7.205497 6.281527 5.461740 6.275051 8.074490 8.486109 8.874255 4.872118 2.485957 3.092848 4.027054 4.161516 0.000000 5.556616 3.444956 4.708909 2.170237 3.919447 1.106879 3.497550 2.195471 5.836168 4.885656 7.131300 5.421488 5.124248 7.825196 7.923441 6.096686 5.829771 6.282694 9.119818 9.202344 9.746250 5.179068 2.504448 2.489196 4.142428 4.965432 1.785256 0.000000 4.960082 3.456483 4.653918 3.928800 2.171867 3.498376 1.106891 2.197010 4.998245 5.941305 6.480724 6.742990 6.660777 7.465713 7.098002 8.019868 7.946938 8.557524 8.810872 8.501636 9.275181 4.716123 4.974893 4.141425 2.490296 2.504356 3.846190 4.355225 0.000000 3.738888 2.780688 4.110811 3.366106 2.169208 2.825542 1.107457 2.182812 4.243084 5.252104 5.747667 6.325996 5.627172 6.471920 6.672452 7.500269 6.916134 7.759717 7.874689 8.040525 8.573403 4.589385 4.190716 4.042348 3.094528 2.476380 2.666447 3.847535 1.784359 0.000000 5.775078 3.403003 4.704453 2.837469 2.837413 2.180034 2.180314 1.109775 5.722607 5.505576 7.154669 5.976574 6.237018 8.157096 7.712929 7.029308 7.248637 7.606913 9.479442 9.098742 9.904676 4.752875 3.837384 2.658787 2.668181 3.839828 3.094345 2.496593 2.495534 3.094305 0.000000 5.790129 3.952776 5.451421 3.511102 3.505660 2.194794 2.193071 1.106165 6.163270 6.254077 7.662802 7.009684 6.659345 8.451717 8.475101 8.005066 7.696112 8.316315 9.844371 9.863537 10.486404 5.793003 4.349469 3.842965 3.847787 4.342532 2.504977 2.562486 2.566462 2.500430 1.780916 0.000000 2.104433 2.791949 2.189052 4.260443 2.814539 5.188340 4.056932 5.236139 1.114462 3.502483 2.136489 4.496931 4.204830 3.266819 2.771870 5.782367 5.553366 6.230579 4.456372 4.109354 4.799917 2.375780 4.671510 4.676965 3.362577 2.045670 5.231267 6.207381 4.522799 4.051691 5.638018 6.119871 0.000000 5.058926 3.721729 2.728443 3.767992 4.519861 5.288430 5.865566 5.958814 4.015654 2.176517 4.227482 1.097520 3.434745 5.261334 4.009990 2.175708 3.912103 3.438881 5.961576 4.890147 5.805477 2.293805 3.628943 3.339308 4.176127 4.893819 5.870678 5.654984 6.553697 6.430049 5.791509 7.042645 4.516084 0.000000 2.461479 3.170669 2.782330 3.583343 4.573885 4.530608 5.381997 5.649138 2.895979 2.175259 3.250911 3.430255 1.095139 3.213902 4.394123 3.920475 2.180020 3.446417 4.323761 5.259872 5.234617 3.829878 2.954270 4.397703 5.248236 4.760260 4.185564 5.148450 6.403761 5.148520 6.266671 6.416396 3.973702 4.337380 0.000000 1.018467 1.873090 2.278995 3.013279 2.700016 3.574830 3.322209 4.093053 1.938641 3.102621 3.234376 4.469874 3.138496 3.709214 4.443367 5.520284 4.503699 5.537726 5.119520 5.674486 5.958221 3.252962 3.192778 3.933389 3.687019 2.664900 3.207934 4.574519 4.232107 2.918198 4.855270 4.810368 2.474661 4.918903 2.480893 0.000000 2.365870 4.676513 3.902257 5.739817 5.580536 6.643626 6.513917 7.342734 2.739476 3.954946 2.160129 5.115443 3.450563 1.093723 3.425198 5.748417 4.327074 5.418953 2.191333 3.918783 3.451633 4.696128 5.464887 6.495223 6.341658 5.171256 6.225633 7.499649 7.297947 6.088825 8.013875 8.086126 3.518563 5.775866 2.810539 3.281586 0.000000 4.165619 4.439748 3.073368 5.544492 4.711837 6.884167 6.216888 7.122074 2.747752 3.621394 2.184691 3.845099 4.590658 3.439994 1.098077 4.933626 5.531178 5.685843 3.916734 2.173428 3.440328 2.587081 5.705953 5.562151 4.695045 4.224867 7.156395 7.702911 6.644988 6.489257 7.218609 8.155884 2.695216 3.591123 4.894895 4.648638 4.332441 0.000000 6.628768 5.625162 4.717233 5.285951 6.724917 6.694010 7.914581 7.724055 5.854986 3.452850 5.712818 2.178166 3.921363 6.291270 5.542394 1.095906 3.438408 2.179978 6.664438 5.959099 6.511357 4.649829 4.666049 4.960308 6.495916 7.184473 7.151552 6.762252 8.735436 8.370200 7.600898 8.719763 6.616169 2.501990 5.016304 6.537878 6.745364 5.460645 0.000000 4.936930 5.272510 4.747216 5.148684 6.759335 6.104108 7.559257 7.481600 5.152054 3.448002 5.035814 3.910635 2.173234 4.716039 5.831802 3.436688 1.096074 2.179337 5.254175 6.273010 6.014097 5.571339 4.152509 5.721270 7.231149 7.093827 5.837327 6.334472 8.620907 7.426266 7.963917 8.215198 6.260170 5.008121 2.506706 4.964949 4.474759 6.399734 4.346080 0.000000 6.591919 6.221986 5.468974 5.843576 7.615218 7.035055 8.610152 8.364894 6.295645 3.945368 6.044426 3.442014 3.446151 6.082721 6.313787 2.181328 2.183357 1.095923 6.371619 6.589399 6.618603 5.885953 4.881640 5.954053 7.730840 8.060655 7.139857 7.057134 9.599395 8.779784 8.532088 9.222079 7.304259 4.345565 4.352255 6.563207 6.241145 6.636434 2.515234 2.513885 0.000000 4.814931 6.893615 5.789683 7.896901 7.783794 8.978264 8.885663 9.721836 4.730431 5.529824 3.442903 6.266382 5.046954 2.175907 3.914968 6.561703 5.404358 6.170391 1.096273 3.438148 2.178714 6.319023 7.507084 8.494688 8.375639 7.299616 8.638295 9.766296 9.614950 8.545954 10.292080 10.530929 5.370953 6.887836 4.769823 5.742649 2.525309 5.012958 7.356470 5.427100 6.727642 0.000000 5.898898 6.713766 5.245671 7.733890 7.162778 9.135770 8.647251 9.532424 4.719203 5.278579 3.448526 5.260937 5.873693 3.921480 2.176554 5.845869 6.400567 6.395925 3.438625 1.096179 2.180951 4.931802 7.664533 7.779834 7.183188 6.640240 9.312057 9.900997 9.105288 8.815370 9.659866 10.561283 4.853343 5.170422 6.220043 6.604508 5.014887 2.497906 6.184113 7.093279 7.088343 4.346614 0.000000 6.152412 7.692146 6.300710 8.708265 8.409070 10.016226 9.756261 10.632162 5.459707 6.059538 3.938243 6.326932 6.067249 3.447050 3.442995 6.604752 6.353424 6.622818 2.182804 2.182375 1.096042 6.409699 8.416424 9.019531 8.710330 7.874477 9.933117 10.785257 10.359853 9.665672 10.977722 11.577658 5.872107 6.642648 6.181001 7.033575 4.361517 4.344931 7.104593 6.681881 7.135803 2.514025 2.514680 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:18,21,8,16,17,19,20,6,7,12,13,14,15,4,5,10,11,3,9,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:44ONCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s6s7;s1s3;s3;s9;s10;s10;s11;s11;s12;s13;s16s17;s14;s15;s19s20;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s1;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4650162 0.2226795 0.1766984 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= 13438 LenP2D= 42953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.46D-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= 248 248 248 248 248 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -866.265688965915 -866.365724136405 -0.100035170491 -866.583648848107 -0.217924711701 -866.595223692830 -0.011574844723 -866.606265605806 -0.011041912976 -866.607331868373 -0.001066262567 -866.607400364123 -0.000068495750 -866.607409186642 -0.000008822519 -866.607447291169 -0.000038104527 -866.607447362635 -0.000000071465 -866.607447989143 -0.000000626508 -866.607448392252 -0.000000403109 -866.607448411950 -0.000000019698 -866.607448412609 -0.000000000659 -866.607448412836 -0.000000000226 -866.607448412853 -0.000000000017 -866.607448413 16 8.620022094588e+02 -5.365644724448e+03 1.961572130063e+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= 3.60D+02 7.32D+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= 7.69D+01 2.20D+00. 132 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 3.23D-01 5.82D-02. 132 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 7.76D-05 6.74D-04. 73 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 1.21D-08 1.33D-05. 3 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.64D-12 1.21D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 8.71D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 607 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.441 -16.689 185.615 -3.742 1.671 188.260 361.859 -45.822 312.311 -13.067 -2.576 419.606 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4958.800S 2018-01-10T13:03:20.000+01:00 -18.73385 -14.00983 -9.94665 -9.94019 -9.92604 -9.91930 -9.91191 -9.90456 -9.90398 -9.90333 -9.90258 -9.90243 -9.89785 -9.89710 -9.89614 -9.89588 -9.89520 -9.89486 -9.89401 -9.89329 -9.88692 -0.91460 -0.84626 -0.77494 -0.76403 -0.72939 -0.69571 -0.68645 -0.67539 -0.67061 -0.66113 -0.63333 -0.58634 -0.56694 -0.55628 -0.54332 -0.53446 -0.52274 -0.50427 -0.49503 -0.46642 -0.44505 -0.44426 -0.43233 -0.42523 -0.41086 -0.40325 -0.39631 -0.39510 -0.38603 -0.37700 -0.37569 -0.37052 -0.36826 -0.36210 -0.35803 -0.35353 -0.34554 -0.33822 -0.31591 -0.30940 -0.30859 -0.29998 -0.29678 -0.29487 -0.28958 -0.28697 -0.27853 -0.27468 -0.26301 -0.22553 -0.22303 -0.21331 -0.20984 -0.19792 -0.18621 -0.04120 -0.03802 -0.02377 -0.02122 0.06508 0.07774 0.08321 0.08680 0.09584 0.09796 0.09949 0.10781 0.10942 0.11151 0.11921 0.12848 0.13248 0.13337 0.13807 0.14287 0.14427 0.15280 0.15811 0.15931 0.16599 0.16982 0.17501 0.17937 0.18430 0.18696 0.19329 0.19806 0.19993 0.20209 0.20490 0.21313 0.21524 0.22276 0.22996 0.23432 0.23716 0.24422 0.24939 0.26062 0.26534 0.27372 0.28017 0.28497 0.28728 0.29891 0.29951 0.30511 0.30918 0.31616 0.32346 0.33096 0.33327 0.33406 0.34403 0.35022 0.35531 0.36469 0.36768 0.37012 0.37438 0.37651 0.37987 0.38572 0.39799 0.40338 0.40956 0.41431 0.41660 0.42102 0.42533 0.42766 0.42991 0.43599 0.44487 0.45050 0.46048 0.47189 0.47579 0.48221 0.48925 0.49493 0.50046 0.51339 0.52906 0.53686 0.54977 0.56665 0.58510 0.59023 0.60504 0.61383 0.62897 0.63094 0.63495 0.64772 0.65135 0.66672 0.68275 0.69744 0.70771 0.71286 0.72863 0.73467 0.76935 0.78716 0.80621 0.82130 0.83597 0.86103 0.88208 0.88797 0.90684 0.92185 0.92863 0.93586 0.94493 0.94640 0.95954 0.96806 0.98134 0.99602 1.00748 1.02816 1.04468 1.04892 1.05892 1.06386 1.08424 1.09496 1.10713 1.11868 1.13811 1.14673 1.15240 1.16330 1.16639 1.16904 1.18813 1.20351 1.21556 1.23231 1.26713 1.27533 1.30412 1.31873 1.37189 1.39282 1.40401 1.43691 1.48715 1.51717 1.52752 1.62773 1.80363 22.32131 22.38267 22.48959 22.54691 22.56147 22.56647 22.57095 22.58972 22.60447 22.63239 22.66003 22.66661 22.67267 22.68492 22.68864 22.70124 22.71363 22.78179 22.80090 31.54759 41.57379 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 -0.461175 -0.201989 -0.253097 -0.363485 -0.344461 -0.397504 -0.410301 -0.398584 -0.238661 0.514378 0.458327 -0.450078 -0.392959 -0.390472 -0.411685 -0.231739 -0.238551 -0.244667 -0.225849 -0.234097 -0.246038 0.204057 0.249728 0.184630 0.188844 0.227712 0.204900 0.198598 0.199130 0.209163 0.190965 0.218600 0.200431 0.225279 0.272988 0.358378 0.275030 0.214597 0.223438 0.226064 0.226146 0.220926 0.219958 0.223122 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 -0.102796 -0.201989 -0.049040 0.070873 0.072094 0.005994 -0.002008 0.010981 -0.038230 0.514378 0.458327 -0.224799 -0.119970 -0.115443 -0.197088 -0.008300 -0.012487 -0.018521 -0.004922 -0.014139 -0.022915 0.00000 9.36439058e-01 5.74753249e-01 -8.39355888e-01 2.36440946e+02 -1.66892439e+01 1.85615235e+02 -3.74156817e+00 1.67119757e+00 1.88260333e+02 -20.9924 -10.3526 -5.8944 -0.0005 0.0007 0.0007 14.1841 26.5524 35.5821 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 2.7429 24.4063 35.3735 50.8480 56.2378 77.2337 107.4342 145.4186 191.9916 204.3862 216.6624 237.6430 250.9129 278.9899 300.9739 321.9336 401.0127 406.8195 407.5205 415.8752 424.9209 442.5248 476.0466 502.0886 561.5022 582.1712 614.0002 616.3981 625.6032 688.9078 703.9927 708.3789 740.8601 766.1883 781.0569 793.8577 800.5783 819.6057 848.8661 850.9762 855.1675 860.0124 870.1908 899.2770 921.1234 929.5248 945.9599 955.9373 971.7118 975.2653 982.2475 989.6354 990.9407 997.4147 1001.8952 1017.3545 1027.3663 1030.1292 1040.9485 1069.2584 1077.3300 1084.0134 1087.8623 1117.0195 1143.3671 1148.7694 1169.1829 1171.6944 1179.6634 1190.7370 1196.5441 1205.1150 1218.4848 1225.8438 1251.9193 1266.5604 1274.7725 1283.3293 1292.6154 1317.8884 1326.0314 1329.9779 1338.5964 1347.0995 1350.6502 1357.2298 1369.4879 1386.3761 1388.0912 1410.5704 1437.4861 1443.4774 1452.4526 1460.0620 1466.4523 1467.3168 1481.1732 1483.0532 1484.6200 1590.9050 1593.8482 1613.3092 1616.2429 2873.9249 2879.2508 2895.8925 2921.2219 2969.8039 2984.7012 2986.1255 3036.8505 3044.7008 3049.9905 3054.9525 3083.3699 3099.3201 3104.5586 3111.2263 3122.3879 3124.1413 3135.6495 3137.1165 3149.2641 3154.8541 3162.4901 3171.3305 3.6672 3.4207 4.1450 4.0101 4.1509 4.0482 3.9921 5.3318 3.3165 4.9284 2.1557 4.7380 3.7100 3.1014 4.2928 2.3169 2.9480 3.3469 3.0677 2.2377 4.0763 2.9240 2.8887 2.7545 3.3005 3.2695 5.8812 6.4216 3.9091 4.1478 1.5903 1.8043 2.5948 2.3749 2.2700 1.5003 1.9983 1.5149 2.9260 1.2687 1.5289 1.2644 2.6470 2.7364 1.5726 1.6188 2.1114 1.4820 2.7676 1.3976 1.4134 5.2073 4.5812 1.3882 1.4003 4.0863 2.1031 2.3350 2.4190 2.0082 1.6428 1.6090 1.7238 2.6990 1.7828 1.4693 1.0589 1.0560 1.1297 1.1179 1.9510 2.1669 1.9134 1.3405 1.2586 1.1846 1.2100 1.2364 1.3413 1.4179 1.2504 1.2619 1.3853 1.4799 1.4660 1.6303 1.6956 5.5789 3.4164 1.4563 2.1822 2.0765 1.0893 1.0864 1.0961 1.0833 1.1648 2.1982 2.2259 5.9802 6.2497 6.1060 6.1334 1.0712 1.0707 1.0811 1.0836 1.0633 1.0609 1.0617 1.0960 1.1014 1.0911 1.1017 1.0895 1.0635 1.0871 1.0874 1.0864 1.0862 1.0929 1.0918 1.0954 1.0980 1.1013 1.0963 0.0000 0.0012 0.0031 0.0061 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