Gaussian 09 GINC-KIMIK2023 CBGUSER 000298045 EM64L-G09RevD.01 21-Apr-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 274.2087999999998 0 1 AuxInfo=1/0/N:11,8,9,10,7,22,21,6,19,20,18,17,16,5,15,14,13,12,4,3,2,1/E:(2,3)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.1/rA:47OO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s4;s4;s7;s10;s1s2s3;s3;s13;s14;s13;s14;s15;s16s18;s15;s17;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s3;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25321.inp" -scrdir="/scratch/" chk=000298045.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 000298045 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 16 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 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R47 R48 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 4 12 12 12 13 40 5 8 9 6 23 24 7 25 26 10 27 28 29 30 31 32 33 34 11 35 36 37 38 39 14 16 15 17 18 20 19 41 21 42 19 43 44 22 45 22 46 47 1.4988 1.3726 1.2129 1.4047 1.4283 1.0274 1.5335 1.5253 1.5224 1.5325 1.1067 1.1148 1.5343 1.109 1.1067 1.5352 1.1066 1.1079 1.0987 1.0952 1.0969 1.1027 1.0946 1.0968 1.5271 1.1079 1.1074 1.0956 1.0963 1.0958 1.4488 1.3817 1.4199 1.4301 1.43 1.433 1.419 1.0956 1.3727 1.0909 1.3722 1.0876 1.0907 1.3715 1.0893 1.4245 1.0885 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 4 12 12 13 1 1 1 5 5 8 4 4 4 6 6 23 5 5 5 7 7 25 6 6 6 10 10 27 4 4 4 29 29 30 4 4 4 32 32 33 7 7 7 11 11 35 10 10 10 37 37 38 1 1 2 3 3 14 13 13 15 14 14 18 13 13 19 14 14 21 15 15 19 16 16 18 15 15 22 17 17 22 20 20 21 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 22 22 22 12 13 40 40 5 8 9 8 9 9 6 23 24 23 24 24 7 25 26 25 26 26 10 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 11 35 36 35 36 36 37 38 39 38 39 39 2 3 3 14 16 16 15 17 17 18 20 20 19 41 41 21 42 42 19 43 43 18 44 44 22 45 45 22 46 46 21 47 47 120.177 125.2075 117.1282 117.6631 108.8947 99.687 108.0595 114.4658 112.1329 112.6379 113.603 109.2334 108.7699 110.1447 109.443 105.3064 111.295 109.4336 110.1276 109.9586 109.877 106.0116 111.4078 110.1097 109.9117 109.8485 109.7255 105.6792 111.2039 111.1434 111.6559 107.9311 106.5747 108.128 111.4885 111.7279 111.612 107.5492 106.5325 107.6662 111.6652 109.8103 109.9427 109.6604 109.7131 105.8848 111.2008 111.5588 111.6575 107.3839 107.4634 107.3466 125.5895 106.2076 128.2026 117.4315 121.8357 120.7327 117.9536 123.3812 118.6652 120.1021 119.2189 120.679 120.0602 121.165 118.7748 120.9943 119.2221 119.7835 120.2135 118.7914 120.9951 120.9379 118.1976 120.8645 120.6953 118.4162 120.8885 120.2543 120.9014 118.8443 120.1719 121.004 118.824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 4 4 13 13 40 40 12 12 40 40 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 5 5 5 8 8 8 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 35 35 35 36 36 36 3 3 16 16 3 3 14 14 13 13 17 17 13 13 15 15 14 14 20 20 14 14 18 18 13 13 41 41 14 14 42 42 15 15 43 43 15 15 45 45 17 17 46 46 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 4 4 4 12 12 12 12 12 12 13 13 13 13 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 22 5 8 9 2 3 1 2 1 2 14 16 14 16 6 23 24 6 23 24 6 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 7 25 26 7 25 26 7 25 26 10 27 28 10 27 28 10 27 28 11 35 36 11 35 36 11 35 36 37 38 39 37 38 39 37 38 39 15 17 15 17 19 41 19 41 18 20 18 20 21 42 21 42 19 43 19 43 22 45 22 45 18 44 18 44 22 46 22 46 16 44 16 44 21 47 21 47 20 47 20 47 -61.3241 178.5107 60.712 -1.2456 178.9339 179.7165 -0.0977 0.1284 -179.6859 -179.5194 0.5426 0.0667 -179.8713 -57.3747 179.224 64.7766 53.1817 -70.2196 175.333 -176.9086 59.6901 -54.7573 48.9451 169.2169 -69.9533 -67.0689 53.2029 174.0327 163.2711 -76.4571 44.3727 -68.4729 171.1481 50.5334 51.5487 -68.8303 170.555 -177.6046 62.0164 -58.5983 170.5209 48.7847 -67.3719 -66.5771 171.6868 55.5302 48.7432 -72.9929 170.8505 179.0291 56.8939 -59.1282 -59.5404 178.3244 62.3022 56.7768 -65.3584 178.6194 179.8893 58.0264 -58.0891 -57.8248 -179.6877 64.1968 57.9388 -63.9241 179.9604 -179.8535 -59.9974 60.1229 -57.9042 61.9519 -177.9278 57.9928 177.8489 -62.0308 -179.9065 0.1021 0.0322 -179.9592 179.9163 -0.0732 -0.0196 179.9909 -0.0227 179.9854 179.9691 -0.0228 -179.9914 0.0236 0.0173 -179.9677 0.0011 -179.9958 179.9929 -0.004 0.0122 -179.9896 -179.9796 0.0186 -0.003 -179.9967 179.9867 -0.0069 -0.0006 -179.9946 179.9844 -0.0097 0.0124 -179.9942 -179.9908 0.0027 0.0046 179.9997 -179.9935 0.0015 -0.0106 179.9942 179.9836 -0.0116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 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= 16653 NPrTT= 83973 LenC2= 14026 LenP2D= 43055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.84D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00301 0.00311 0.00327 0.00376 0.00408 0.00424 0.01265 0.01290 0.01469 0.01614 0.01632 0.01680 0.01716 0.01728 0.01874 0.01938 0.01968 0.02010 0.02060 0.02099 0.02103 0.02130 0.02177 0.02246 0.02277 0.02823 0.03325 0.03437 0.03485 0.03541 0.04285 0.04774 0.04799 0.04816 0.04833 0.05484 0.05560 0.05598 0.05621 0.05708 0.05735 0.06948 0.07213 0.08063 0.08350 0.08397 0.08401 0.08850 0.12137 0.12248 0.12254 0.12578 0.14593 0.15894 0.15946 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16020 0.16052 0.16107 0.16233 0.16949 0.18943 0.21831 0.21906 0.21987 0.22066 0.22092 0.22489 0.22799 0.23244 0.23743 0.24573 0.24928 0.25055 0.25615 0.28674 0.28969 0.29090 0.29337 0.29831 0.29982 0.30707 0.31579 0.32213 0.32752 0.32826 0.32850 0.32886 0.32954 0.32982 0.33067 0.33483 0.33830 0.33951 0.34043 0.34063 0.34126 0.34170 0.34247 0.34282 0.34386 0.34727 0.34756 0.34898 0.34942 0.34997 0.35148 0.35521 0.37538 0.38656 0.38957 0.39857 0.40738 0.41435 0.42290 0.42808 0.43589 0.44425 0.46580 0.48561 0.49566 0.50549 0.52174 0.58232 0.89382 RFO step: Lambda=-8.53239525D-08. 1 2 0.00155728 0.00000067 0.00000039 0.00000002 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 R47 R48 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 A83 A84 A85 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 2.88170 2.64994 2.37643 2.63070 2.68114 1.92766 2.93263 2.90756 2.91418 2.91927 2.09694 2.08792 2.92085 2.09428 2.09508 2.92117 2.09883 2.09704 2.08326 2.08772 2.08568 2.08152 2.08906 2.08739 2.91769 2.09603 2.09651 2.08935 2.09077 2.09115 2.74447 2.65459 2.74145 2.71361 2.70816 2.71119 2.69323 2.06228 2.64119 2.07275 2.63533 2.07073 2.07001 2.63652 2.07222 2.70029 2.06990 2.06975 2.10393 2.23970 1.98214 2.06134 1.92317 1.77563 1.90134 1.96949 1.94612 1.94008 2.02198 1.86291 1.89025 1.90801 1.90828 1.86605 1.95740 1.91077 1.92665 1.90636 1.90093 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-0.00081 -0.00067 -0.00069 -0.00078 -0.00064 -0.00066 -0.00076 -0.00061 -0.00063 0.00008 -0.00006 -0.00003 0.00002 -0.00012 -0.00009 0.00005 -0.00010 -0.00007 0.00094 0.00114 0.00103 0.00099 0.00120 0.00108 0.00086 0.00106 0.00095 0.00005 -0.00001 0.00004 -0.00008 -0.00014 -0.00009 -0.00007 -0.00014 -0.00008 -0.00034 -0.00035 -0.00032 -0.00030 -0.00030 -0.00027 -0.00030 -0.00030 -0.00028 0.00011 0.00007 0.00010 0.00014 0.00010 0.00013 0.00009 0.00006 0.00008 -0.00017 -0.00016 -0.00017 -0.00013 -0.00011 -0.00013 -0.00017 -0.00015 -0.00017 -0.00025 -0.00025 -0.00022 -0.00022 0.00017 0.00021 0.00013 0.00017 0.00014 0.00012 0.00015 0.00012 -0.00011 -0.00026 -0.00011 -0.00026 0.00002 -0.00001 0.00004 0.00001 -0.00005 -0.00004 -0.00007 -0.00006 0.00004 -0.00001 -0.00001 -0.00005 0.00001 -0.00003 0.00016 0.00012 -0.00011 -0.00006 -0.00008 -0.00004 -0.00005 -0.00001 -0.00006 -0.00002 0.00007 0.00003 0.00011 0.00007 0.00023 0.00006 0.00008 0.00012 -0.00018 0.00004 0.00011 -0.00002 -0.00001 0.00005 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00001 -0.00006 -0.00003 0.00001 -0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00005 -0.00001 -0.00006 -0.00002 0.00000 -0.00001 -0.00003 0.00001 -0.00003 -0.00002 -0.00004 -0.00002 -0.00001 -0.00004 -0.00001 -0.00002 0.00000 -0.00002 0.00021 0.00004 -0.00023 0.00019 0.00005 0.00001 0.00001 -0.00021 0.00008 0.00006 -0.00007 -0.00001 0.00004 -0.00004 0.00011 -0.00004 0.00008 -0.00005 -0.00008 0.00004 -0.00001 0.00002 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00005 -0.00024 -0.00007 0.00017 -0.00004 0.00017 0.00002 -0.00004 -0.00002 0.00003 -0.00008 0.00010 0.00000 0.00007 0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 0.00004 0.00000 0.00000 0.00000 -0.00004 0.00005 0.00000 -0.00005 0.00010 0.00001 -0.00010 0.00004 0.00000 -0.00004 0.00003 0.00005 -0.00007 0.00007 0.00006 -0.00012 -0.00001 0.00007 -0.00006 -0.00004 -0.00002 0.00007 0.00001 -0.00011 0.00010 -0.00001 -0.00004 0.00005 0.00004 0.00003 -0.00007 -0.00004 0.00009 -0.00005 -0.00004 0.00017 0.00009 -0.00010 0.00015 -0.00052 -0.00027 -0.00004 0.00021 0.00012 0.00012 -0.00037 -0.00038 -0.00111 -0.00102 -0.00098 -0.00119 -0.00110 -0.00106 -0.00121 -0.00111 -0.00108 -0.00097 -0.00122 -0.00114 -0.00094 -0.00119 -0.00111 -0.00093 -0.00118 -0.00110 -0.00003 0.00010 0.00010 0.00009 0.00022 0.00021 -0.00008 0.00006 0.00005 -0.00001 -0.00008 -0.00002 -0.00010 -0.00017 -0.00011 -0.00010 -0.00017 -0.00011 -0.00029 -0.00029 -0.00026 -0.00027 -0.00027 -0.00024 -0.00024 -0.00024 -0.00021 0.00019 0.00015 0.00017 0.00022 0.00018 0.00020 0.00016 0.00012 0.00014 -0.00010 -0.00008 -0.00010 -0.00005 -0.00002 -0.00004 -0.00009 -0.00007 -0.00009 -0.00018 -0.00018 -0.00018 -0.00018 0.00012 0.00016 0.00012 0.00016 0.00011 0.00009 0.00011 0.00009 -0.00008 -0.00019 -0.00008 -0.00019 0.00002 -0.00001 0.00003 0.00001 -0.00004 -0.00003 -0.00005 -0.00005 0.00001 -0.00001 -0.00002 -0.00005 0.00000 -0.00002 0.00011 0.00009 -0.00008 -0.00006 -0.00006 -0.00003 -0.00004 -0.00001 -0.00005 -0.00001 0.00006 0.00002 0.00008 0.00005 2.88193 2.65000 2.37652 2.63082 2.68096 1.92770 2.93275 2.90755 2.91418 2.91932 2.09694 2.08794 2.92083 2.09426 2.09508 2.92118 2.09883 2.09703 2.08324 2.08772 2.08562 2.08149 2.08907 2.08735 2.91771 2.09602 2.09652 2.08935 2.09076 2.09114 2.74452 2.65458 2.74139 2.71358 2.70817 2.71118 2.69321 2.06229 2.64116 2.07274 2.63529 2.07071 2.07000 2.63648 2.07222 2.70027 2.06990 2.06973 2.10415 2.23974 1.98191 2.06152 1.92322 1.77564 1.90135 1.96928 1.94619 1.94014 2.02191 1.86290 1.89029 1.90797 1.90839 1.86601 1.95748 1.91072 1.92657 1.90640 1.90092 1.85905 1.97412 1.91146 1.90719 1.90560 1.90686 1.85480 1.94060 1.91599 1.92674 1.89520 1.88942 1.89490 1.93908 1.90987 1.92776 1.89716 1.90203 1.88694 1.97158 1.90386 1.90565 1.91214 1.91209 1.85484 1.94689 1.93631 1.93711 1.88129 1.88145 1.87802 2.20447 1.86205 2.21667 2.05490 2.12903 2.09926 2.06492 2.15795 2.06031 2.09361 2.08009 2.10949 2.09895 2.08125 2.10299 2.11952 2.11516 2.04850 2.09454 2.07807 2.11057 2.11509 2.06981 2.09828 2.11758 2.06503 2.10058 2.10026 2.09222 2.09070 2.08860 2.10294 2.09165 -1.05585 3.13448 1.08444 0.00410 -3.13846 -3.14109 -0.00048 0.00437 -3.13820 3.13147 -0.01018 -0.01414 3.12740 -0.95570 -3.08454 1.19496 1.01572 -1.11312 -3.11680 -3.06941 1.08493 -0.91875 0.98851 3.08600 -1.10885 -1.07155 1.02594 3.11428 3.01033 -1.17536 0.91298 -1.17827 3.00995 0.93464 0.94814 -1.14683 3.06105 -3.12102 1.06719 -1.00811 3.05195 0.93292 -1.10810 -1.12654 3.03762 0.99660 0.91080 -1.20822 3.03395 3.12829 0.99855 -1.02662 -1.03339 3.12005 1.09489 0.99052 -1.13922 3.11880 3.13678 1.00586 -1.01426 -1.01339 3.13887 1.11876 1.00832 -1.12261 3.14046 -3.14117 -1.04347 1.04358 -1.01490 1.08280 -3.11333 1.01349 3.11118 -1.08494 -3.14157 -0.00031 0.00008 3.14134 3.14144 0.00016 -0.00021 -3.14149 0.00008 3.14143 -3.14119 0.00016 -3.14149 -0.00048 -0.00024 3.14078 -0.00012 3.14156 -3.14146 0.00021 0.00001 -3.14148 3.14136 -0.00013 0.00018 3.14142 3.14146 -0.00049 0.00014 3.14143 -3.14089 0.00039 -0.00002 -3.14125 3.14149 0.00026 -0.00011 -3.14156 3.14138 -0.00007 0.00003 3.14148 -3.14125 0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000014 0.007443 0.001557 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.189360e-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 R47 R48 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 4 12 12 12 13 40 5 8 9 6 23 24 7 25 26 10 27 28 29 30 31 32 33 34 11 35 36 37 38 39 14 16 15 17 18 20 19 41 21 42 19 43 44 22 45 22 46 47 1.5249 1.4023 1.2576 1.3921 1.4188 1.0201 1.5519 1.5386 1.5421 1.5448 1.1097 1.1049 1.5456 1.1082 1.1087 1.5458 1.1107 1.1097 1.1024 1.1048 1.1037 1.1015 1.1055 1.1046 1.544 1.1092 1.1094 1.1056 1.1064 1.1066 1.4523 1.4047 1.4507 1.436 1.4331 1.4347 1.4252 1.0913 1.3977 1.0969 1.3946 1.0958 1.0954 1.3952 1.0966 1.4289 1.0953 1.0953 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 A84 A85 4 12 12 13 1 1 1 5 5 8 4 4 4 6 6 23 5 5 5 7 7 25 6 6 6 10 10 27 4 4 4 29 29 30 4 4 4 32 32 33 7 7 7 11 11 35 10 10 10 37 37 38 1 1 2 3 3 14 13 13 15 14 14 18 13 13 19 14 14 21 15 15 19 16 16 18 15 15 22 17 17 22 20 20 21 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 22 22 22 12 13 40 40 5 8 9 8 9 9 6 23 24 23 24 24 7 25 26 25 26 26 10 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 11 35 36 35 36 36 37 38 39 38 39 39 2 3 3 14 16 16 15 17 17 18 20 20 19 41 41 21 42 42 19 43 43 18 44 44 22 45 45 22 46 46 21 47 47 120.5464 128.3255 113.5684 118.1059 110.1893 101.7362 108.9386 112.8433 111.5042 111.1583 115.8507 106.737 108.3033 109.3207 109.3363 106.917 112.1507 109.4791 110.3889 109.2264 108.915 106.5146 113.1083 109.5166 109.2733 109.1839 109.2546 106.2749 111.2022 109.7824 110.3844 108.5893 108.2461 108.5688 111.1036 109.4285 110.4504 108.7038 108.9723 108.1134 112.9594 109.0826 109.1868 109.5583 109.5572 106.2753 111.5488 110.9401 110.9885 107.7901 107.7989 107.6046 126.3041 106.6873 127.0086 117.7315 121.9839 120.2845 118.3089 123.6418 118.0493 119.9532 119.1777 120.869 120.2571 119.2434 120.4995 121.4401 121.186 117.3738 120.011 119.0659 120.9231 121.1853 118.5979 120.2168 121.3287 118.3198 120.3515 120.3339 119.8736 119.7926 119.6703 120.484 119.8457 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 4 4 13 13 40 40 12 12 40 40 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 5 5 5 8 8 8 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 35 35 35 36 36 36 3 3 16 16 3 3 14 14 13 13 17 17 13 13 15 15 14 14 20 20 14 14 18 18 13 13 41 41 14 14 42 42 15 15 43 43 15 15 45 45 17 17 46 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 4 4 4 12 12 12 12 12 12 13 13 13 13 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 5 8 9 2 3 1 2 1 2 14 16 14 16 6 23 24 6 23 24 6 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 7 25 26 7 25 26 7 25 26 10 27 28 10 27 28 10 27 28 11 35 36 11 35 36 11 35 36 37 38 39 37 38 39 37 38 39 15 17 15 17 19 41 19 41 18 20 18 20 21 42 21 42 19 43 19 43 22 45 22 45 18 44 18 44 22 46 22 46 16 44 16 44 21 47 21 47 20 47 20 -60.4933 179.5826 62.1287 0.241 -179.8293 -179.941 -0.0119 0.2531 -179.8178 179.4131 -0.59 -0.7886 179.2083 -54.6938 -176.6729 68.5226 58.2649 -63.7142 -178.5187 -175.795 62.2259 -52.5786 56.6929 176.8848 -63.4669 -61.3418 58.8501 178.4984 172.5324 -67.2757 52.3726 -67.5082 172.4514 53.5455 54.3194 -65.721 175.3731 -178.817 61.1425 -57.7634 174.8643 53.457 -63.4879 -64.5407 174.0521 57.1071 52.1911 -69.2162 173.8389 179.2543 57.2293 -58.8058 -59.1935 178.7815 62.7464 56.7664 -65.2586 178.7063 179.7136 57.623 -58.1223 -58.0753 179.8341 64.0889 57.7632 -64.3274 179.9273 -179.9699 -59.7823 59.7984 -58.1466 62.041 -178.3783 58.0739 178.2615 -62.1577 -179.9882 -0.0076 0.0149 179.9955 179.9842 -0.0001 -0.019 -180.0033 -0.0016 179.9855 -179.9833 0.0038 -179.9898 -0.0163 -0.0091 179.9643 -0.0077 179.9986 -179.9946 0.0117 0.0025 -179.9918 179.9895 -0.0048 0.0096 179.9908 179.9938 -0.0251 0.008 179.9916 -179.9664 0.0172 0.0039 -179.977 179.9975 0.0167 -0.0038 -179.9976 179.9904 -0.0035 -0.0014 179.9924 -179.985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:11,8,9,10,7,22,21,6,19,20,18,17,16,5,15,14,13,12,4,3,2,1/E:(2,3)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.1/rA:47OO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s4;s4;s7;s10;s1s2s3;s3;s13;s14;s13;s14;s15;s16s18;s15;s17;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s3;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.300615 0.000000 2.221209 2.356198 0.000000 1.498818 2.848842 3.651615 0.000000 2.467089 3.001605 4.239013 1.533462 0.000000 2.960630 3.805993 4.421002 2.565522 1.532488 0.000000 4.297094 4.516313 5.392021 3.910321 2.531871 1.534284 0.000000 2.311322 4.266130 4.475903 1.525260 2.572015 3.046997 4.529924 0.000000 2.445176 2.954544 4.227005 1.522398 2.535412 3.913761 5.057324 2.536072 0.000000 5.259544 5.696319 6.105220 5.096674 3.897580 2.535778 1.535157 5.440826 6.397762 0.000000 6.612566 6.689873 7.290415 6.408517 5.065513 3.896018 2.533696 6.870515 7.588596 1.527075 0.000000 1.372619 1.212855 1.404744 2.489747 3.011975 3.543831 4.545421 3.635338 2.983649 5.542619 6.722674 0.000000 3.604782 2.985947 1.428263 4.963357 5.388501 5.539259 6.269258 5.890326 5.373403 6.902193 7.912471 2.515296 0.000000 4.649338 4.413817 2.458807 6.106601 6.613057 6.576839 7.324789 6.813967 6.603176 7.740160 8.753740 3.790183 1.448847 0.000000 5.968272 5.372022 3.747836 7.385161 7.795281 7.767415 8.357302 8.185174 7.783723 8.729905 9.593845 4.969465 2.458436 1.419893 0.000000 4.291001 2.856468 2.455829 5.422766 5.632227 5.947523 6.443322 6.592284 5.610688 7.202494 8.024290 2.967134 1.381736 2.460579 2.821328 0.000000 4.770693 5.190047 2.894624 6.268819 6.924405 6.733834 7.637346 6.661537 6.920570 7.902185 9.040159 4.293585 2.534652 1.430115 2.451419 3.785184 0.000000 6.398148 5.274351 4.244566 7.687516 7.946255 8.050309 8.470244 8.697938 7.929797 8.957038 9.670021 5.198163 2.816583 2.469363 1.430011 2.428623 3.765632 0.000000 5.699297 4.207921 3.749678 6.839523 6.995100 7.250870 7.608376 8.005245 6.974222 8.264686 8.943449 4.385330 2.426280 2.832968 2.429522 1.418959 4.262318 1.372152 0.000000 7.102071 6.742458 4.919655 8.566417 9.033130 8.893106 9.503314 9.220804 9.024906 9.728817 10.590959 6.233153 3.772946 2.460889 1.432981 4.254308 2.805416 2.487863 3.738918 0.000000 6.093958 6.549964 4.267199 7.586622 8.251365 7.969724 8.837737 7.869755 8.249858 8.961080 10.057876 5.666079 3.782168 2.439540 2.818949 4.899901 1.372699 4.248960 5.080146 2.423639 0.000000 7.155016 7.232633 5.123189 8.652583 9.228978 8.980664 9.713291 9.087092 9.225035 9.831357 10.799111 6.517263 4.274802 2.826852 2.437417 5.091878 2.425662 3.741602 4.866684 1.371513 1.424479 0.000000 3.427350 3.876097 5.305356 2.166673 1.106726 2.177514 2.836777 2.904640 2.775267 4.236677 5.260908 4.027694 6.447990 7.698579 8.869617 6.613816 8.010294 8.968981 7.960098 10.123618 9.337173 10.326878 0.000000 2.738959 2.323033 4.037468 2.166644 1.114780 2.174533 2.687391 3.511731 2.732181 4.144393 5.107583 2.742248 4.969937 6.301938 7.356108 4.959557 6.837430 7.323357 6.261892 8.671056 8.189136 9.027946 1.766056 0.000000 2.520931 3.510442 3.589486 2.731175 2.170123 1.109037 2.178446 3.205853 4.153278 2.781273 4.198601 2.997230 4.682549 5.602763 6.809107 5.242909 5.695498 7.197587 6.521974 7.875882 6.902095 7.916222 3.087760 2.592339 0.000000 3.436033 4.725368 5.106780 2.884082 2.177256 1.106671 2.175628 2.787677 4.288089 2.757028 4.182835 4.312406 6.327972 7.259343 8.518935 6.877791 7.225454 8.925909 8.201799 9.564456 8.401415 9.514564 2.490323 3.091915 1.769679 0.000000 4.940469 5.095979 6.261112 4.238215 2.757730 2.178534 1.106576 4.812167 5.208084 2.175959 2.765528 5.263003 7.174028 8.302800 9.336671 7.262054 8.644417 9.382732 8.438221 10.523460 9.873429 10.759878 2.611783 2.953873 3.096957 2.551441 0.000000 4.362441 4.022855 5.105933 4.150295 2.772943 2.176975 1.107876 5.069059 5.122090 2.175352 2.765032 4.268045 5.782817 6.902314 7.810499 5.754150 7.407284 7.765910 6.832492 9.014235 8.624296 9.369089 3.210147 2.462404 2.531220 3.093547 1.764802 0.000000 2.444203 4.587072 4.366790 2.178490 2.902637 2.800421 4.303994 1.098706 3.474697 4.935564 6.433821 3.777600 5.780809 6.554248 7.949211 6.624739 6.250797 8.581618 8.008068 8.891756 7.388039 8.654014 3.403619 3.866072 2.736209 2.366244 4.749053 4.937571 0.000000 3.303159 5.021578 5.505394 2.175054 2.795268 3.287423 4.613264 1.095168 2.937155 5.535092 6.891273 4.558072 6.904586 7.874013 9.233925 7.523276 7.740730 9.696756 8.941647 10.290432 8.944199 10.165906 2.703031 3.831252 3.751972 2.805975 4.655204 5.283494 1.774107 0.000000 2.636609 4.652492 4.614191 2.182739 3.521045 4.090224 5.591834 1.096875 2.701138 6.483000 7.932169 3.933300 6.014091 6.835774 8.215894 6.797787 6.582123 8.803009 8.185975 9.186075 7.733225 8.980793 3.852607 4.336701 4.104316 3.850384 5.896975 6.069636 1.760074 1.774838 0.000000 2.779778 2.334370 4.102707 2.182575 2.743775 4.181004 5.094599 3.498327 1.102727 6.511908 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6.057387 6.690252 6.739504 5.776039 7.404282 8.332120 3.027806 1.404748 2.477938 2.849403 0.000000 4.744387 5.232133 2.908677 6.267380 6.982548 6.809472 7.863940 6.688766 6.952284 8.156549 9.410551 4.288075 2.545969 1.435978 2.475028 3.813185 0.000000 6.471797 5.371424 4.273756 7.805381 8.118389 8.173261 8.757976 8.834429 8.099923 9.200605 10.052839 5.265405 2.855208 2.496879 1.433098 2.456477 3.790664 0.000000 5.782692 4.292106 3.766796 6.968242 7.170142 7.365492 7.874252 8.154592 7.155242 8.474673 9.278322 4.451074 2.453995 2.855364 2.449031 1.425198 4.290124 1.394556 0.000000 7.125374 6.820558 4.945945 8.624097 9.153247 8.995297 9.778964 9.296410 9.128176 9.996490 11.007280 6.268809 3.803495 2.488436 1.434700 4.284078 2.825437 2.494389 3.763915 0.000000 6.083354 6.618948 4.306189 7.597580 8.326050 8.061834 9.088636 7.899249 8.295504 9.242658 10.468427 5.685070 3.819140 2.471685 2.848534 4.949015 1.397660 4.281629 5.125083 2.441745 0.000000 7.165238 7.317351 5.164601 8.690114 9.332114 9.083574 9.987138 9.138878 9.303870 10.117641 11.230747 6.552767 4.319842 2.868352 2.467073 5.144451 2.452055 3.774761 4.916012 1.395189 1.428930 0.000000 3.458817 3.998459 5.382215 2.152091 1.109653 2.179925 2.842664 2.810685 2.775702 4.265819 5.305925 4.113267 6.567410 7.789377 9.022365 6.813448 8.048730 9.177164 8.183546 10.249920 9.387202 10.418493 0.000000 2.816168 2.424053 4.164683 2.169345 1.104881 2.176580 2.742917 3.509361 2.720638 4.206156 5.203799 2.856815 5.144668 6.468994 7.578033 5.186229 6.973656 7.578269 6.510932 8.881294 8.349591 9.223205 1.779216 0.000000 2.646952 3.469697 3.680564 2.831588 2.180928 1.108248 2.178392 3.408462 4.241621 2.815895 4.250457 3.032115 4.732084 5.667125 6.881008 5.272347 5.798028 7.246672 6.544410 7.953022 7.025577 8.024217 3.093515 2.569993 0.000000 3.450125 4.737752 5.116677 2.921458 2.192930 1.108667 2.174660 2.850700 4.346886 2.792084 4.235712 4.316625 6.327987 7.233209 8.525409 6.923070 7.179604 8.959171 8.246404 9.548432 8.361070 9.486342 2.505241 3.097897 1.776480 0.000000 5.051756 5.239043 6.453649 4.276352 2.786998 2.183940 1.110655 4.790165 5.238282 2.179776 2.803513 5.420035 7.415075 8.539377 9.633783 7.557111 8.843263 9.718180 8.766392 10.809151 10.093346 11.021399 2.612136 3.028365 3.096320 2.541143 0.000000 4.546879 4.146548 5.387810 4.228454 2.795335 2.180083 1.109704 5.146651 5.173289 2.179988 2.801798 4.474106 6.110903 7.255948 8.209944 6.087787 7.754248 8.166565 7.193985 9.421531 9.005901 9.779837 3.202477 2.514677 2.524393 3.090771 1.776458 0.000000 2.579046 4.734665 4.566501 2.193068 2.853473 2.827885 4.305132 1.102415 3.503651 5.013668 6.504703 3.929285 5.965618 6.722693 8.149603 6.840422 6.401100 8.798391 8.224358 9.072275 7.540382 8.820220 3.227060 3.852446 2.955658 2.294915 4.633549 4.990392 0.000000 3.368979 5.110955 5.601708 2.176801 2.813023 3.455958 4.718865 1.104772 2.844401 5.742725 7.067028 4.637561 7.000028 7.948787 9.348360 7.664738 7.791254 9.838364 9.088549 10.383506 9.001276 10.241743 2.596804 3.803710 4.017602 3.028781 4.659423 5.362927 1.792300 0.000000 2.628082 4.743862 4.627292 2.183684 3.528762 4.156726 5.648275 1.103695 2.733248 6.597199 8.047950 3.964567 6.023354 6.799401 8.221539 6.876939 6.497947 8.853710 8.263501 9.155622 7.644484 8.917080 3.797345 4.336208 4.265408 3.888318 5.884767 6.145552 1.787561 1.793109 0.000000 2.815142 2.459054 4.150656 2.194225 2.774511 4.221609 5.159589 3.504815 1.101493 6.593278 7.671431 2.861822 5.131098 6.450434 7.560673 5.179591 6.950987 7.565886 6.503787 8.861007 8.324994 9.199719 3.095890 2.476159 4.421423 4.834404 5.326360 4.981601 4.355628 3.844613 3.756230 0.000000 3.454215 4.032819 5.370863 2.175855 2.842133 4.303183 5.312471 2.789087 1.105480 6.733259 7.851516 4.120673 6.558952 7.772635 9.008521 6.816229 8.022793 9.172030 8.186332 10.230669 9.357530 10.392302 2.605957 3.114846 4.814170 4.551451 5.204216 5.460080 3.826348 2.643351 3.060436 1.793413 0.000000 2.692299 3.549009 4.285704 2.188291 3.517043 4.795879 6.063319 2.777254 1.104600 7.360920 8.633322 3.308202 5.447821 6.523103 7.767146 5.877614 6.692785 8.053944 7.219601 8.908520 7.975517 9.007703 3.796423 3.725576 4.918088 5.070870 6.253406 6.149156 3.759889 3.208479 2.509113 1.795705 1.789277 0.000000 5.208853 5.543633 5.756058 5.307871 4.241856 2.801671 2.177359 5.721185 6.660725 1.109171 2.181906 5.346682 6.437460 7.173031 8.132633 6.786782 7.331176 8.396826 7.782604 9.072654 8.350741 9.177474 4.797856 4.429205 2.582001 3.104648 3.092988 2.533298 5.075254 6.089768 6.658983 6.729167 7.072818 7.442449 0.000000 5.657406 6.403129 6.765831 5.348708 4.238482 2.807333 2.178900 5.406112 6.713544 1.109425 2.182082 6.161760 7.687614 8.470324 9.568869 8.131394 8.476496 9.912910 9.255854 10.507419 9.515107 10.491912 4.427783 4.741039 3.145875 2.561947 2.532794 3.093974 4.728580 5.483745 6.422465 6.989927 6.879445 7.531235 1.775052 0.000000 7.573530 7.689267 8.219078 7.394048 6.082345 4.778066 3.539636 7.746569 8.633188 2.204608 1.105638 7.704261 8.816996 9.567798 10.401037 8.980988 9.786039 10.522763 9.856322 11.318199 10.742786 11.480897 6.286558 6.204337 4.941674 4.920572 3.819850 3.818653 7.141588 7.849042 8.775393 8.658968 8.828838 9.538238 2.530665 2.530317 0.000000 6.917622 6.543278 7.452938 6.719138 5.298174 4.280148 2.841995 7.402780 7.766001 2.197494 1.106389 6.810100 7.952223 8.877530 9.640172 7.880787 9.335110 9.558255 8.728719 10.702533 10.408943 11.057157 5.547355 5.128236 4.465925 4.799700 3.166264 2.614935 7.005801 7.546503 8.436802 7.593446 7.992919 8.732013 2.546917 3.108022 1.787182 0.000000 7.263689 7.289824 8.262771 6.751659 5.295226 4.284085 2.842948 7.160905 7.811348 2.198257 1.106589 7.471033 9.000524 9.961872 10.886771 9.071301 10.265259 10.922159 10.072018 11.950887 11.370851 12.177568 5.228134 5.400944 4.816473 4.466299 2.617327 3.163536 6.757964 7.063698 8.250647 7.826376 7.820852 8.808136 3.108432 2.548619 1.787445 1.785837 0.000000 2.240160 3.209117 1.020074 3.763524 4.562369 4.610195 5.840540 4.300013 4.523300 6.441127 7.805316 2.028327 2.101708 2.603929 4.045682 3.370606 2.504341 4.826430 4.554553 4.996439 3.852975 4.932608 5.597739 4.645718 3.747886 5.009883 6.701700 5.815452 4.155545 5.388788 4.234995 4.620589 5.570998 4.392673 5.853073 6.736521 8.374080 7.810714 8.497466 0.000000 4.116751 2.188497 2.701094 5.049520 5.161880 5.595621 6.138651 6.392799 5.149738 7.015393 7.881945 2.714708 2.159191 3.463855 3.940708 1.091312 4.699696 3.442031 2.191099 5.375388 5.923635 6.211469 6.113220 4.419803 4.964787 6.542323 6.912193 5.455952 6.605847 7.220987 6.624128 4.420476 6.125371 5.386604 6.535019 7.792646 8.628625 7.390837 8.529334 3.711552 0.000000 4.023294 4.977654 2.613474 5.514457 6.325095 6.141835 7.320706 5.762386 6.292750 7.638657 8.988410 3.869431 2.821547 2.212761 3.483921 4.215081 1.096854 4.700792 4.974878 3.921321 2.136889 3.428686 7.352690 6.466307 5.176934 6.392308 8.255389 7.344642 5.431300 6.864592 5.536917 6.443108 7.323445 6.012638 6.882104 7.848880 9.383093 9.025538 9.788014 1.870905 4.925059 0.000000 7.565044 6.382929 5.369495 8.886021 9.162908 9.199596 9.709860 9.929440 9.145712 10.101849 10.871507 6.343775 3.950991 3.484240 2.186398 3.453837 4.659539 1.095785 2.171660 2.715388 4.907008 4.106597 10.214460 8.582495 8.270943 10.001897 10.673985 9.072120 9.888895 10.930234 9.943671 8.570486 10.210157 9.094442 9.273442 10.845854 11.301784 10.319926 11.761565 5.904521 4.352781 5.642475 0.000000 6.487603 4.690347 4.639915 7.534613 7.611249 7.880975 8.239513 8.825750 7.600644 8.889300 9.555228 5.103128 3.434060 3.950594 3.445994 2.173851 5.385519 2.163860 1.095402 4.654732 6.195496 5.892640 8.565151 6.829685 7.144082 8.834478 9.074069 7.447376 8.960676 9.696621 8.987947 6.826965 8.574640 7.735516 8.256463 9.749053 10.166066 8.901911 10.309157 5.506084 2.503489 6.054151 2.508961 0.000000 8.122380 7.625388 5.909205 9.602558 10.078182 9.926371 10.626835 10.336142 10.054787 10.821124 11.747170 7.185808 4.670258 3.474008 2.180256 4.904429 3.921972 2.703194 4.091871 1.096573 3.441566 2.166836 11.174715 9.736263 8.886848 10.524961 11.662139 10.200732 10.129019 11.416017 10.208786 9.716959 11.157550 9.848232 9.880245 11.383599 12.035171 11.373136 12.709262 6.040226 5.978014 5.017887 2.460998 4.797894 0.000000 6.457905 7.319644 4.953694 7.928658 8.726929 8.395709 9.490695 8.022392 8.694801 9.569780 10.850252 6.279531 4.705825 3.461022 3.943873 5.926852 2.162937 5.376965 6.195923 3.431276 1.095344 2.190198 9.751416 8.877932 7.382324 8.556821 10.476055 9.526251 7.586751 9.108398 7.700395 8.851652 9.716840 8.321536 8.688076 9.722146 11.070645 10.892435 11.739834 4.313725 6.852504 2.447684 5.984311 7.273708 4.344445 0.000000 8.182959 8.409771 6.234037 9.706646 10.366378 10.067585 10.966939 10.078538 10.337723 11.019550 12.119209 7.625068 5.415103 3.963565 3.461049 6.212835 3.439684 4.659615 5.889412 2.167154 2.190706 1.095264 11.449020 10.289127 8.998983 10.421549 12.011479 10.787305 9.718910 11.181491 9.820171 10.264494 11.420414 10.006767 10.050757 11.355968 12.307064 11.965027 13.088049 5.943231 7.287433 4.319869 4.805653 6.815373 2.504917 2.518240 0.000000 0.3792544 0.1227777 0.1132856 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= 256 257 257 257 257 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 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= 16653 NPrTT= 83973 LenC2= 13912 LenP2D= 42549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.04D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 255 256 256 256 257 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -942.473176260567 -942.518541615494 -0.045365354927 -942.830291237695 -0.311749622201 -941.673531163257 1.156760074438 -942.880719640299 -1.207188477042 -942.999147643677 -0.118428003378 -943.000872367602 -0.001724723925 -943.001048836003 -0.000176468401 -943.001137080427 -0.000088244424 -943.001140195074 -0.000003114646 -943.001089174932 0.000051020141 -943.001089307533 -0.000000132601 -943.001089455134 -0.000000147601 -943.001089554135 -0.000000099001 -943.001089577804 -0.000000023669 -943.001089578448 -0.000000000644 -943.001089578468 -0.000000000020 -943.001089578497 -0.000000000029 -943.001089578 18 9.390191536446e+02 -5.683140112094e+03 2.056973237945e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441109. IVT= 240584 IEndB= 240584 NGot= 939524096 MDV= 270034108 LenX= 270034108 LenY= 269960767 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.28969725e-01 -1.19048986e-01 -8.04288327e-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 45 46 47 8 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 1 1 -0.001769354 -0.001614208 -0.015965448 0.009698239 0.004480872 0.063642225 -0.006390812 0.003239215 0.007616046 -0.001675753 -0.004335730 -0.001348959 0.000966839 0.003086483 0.007811197 0.000170885 -0.000543074 0.001294771 -0.002108449 0.000151991 -0.004401177 0.006566981 -0.000957047 -0.006063679 -0.002612147 -0.006470799 0.011620275 0.000067388 0.000924997 0.000258671 0.000481432 0.005571327 -0.002052718 -0.026386574 0.002063284 -0.057506806 0.009496157 -0.005986624 -0.021228914 0.013068660 -0.004893677 -0.001896492 -0.014105806 0.005954495 0.007551313 0.005421789 0.000605729 0.020096412 0.015574453 -0.004335879 0.009442591 -0.013523819 0.003977464 -0.006936246 0.009607098 -0.002256164 0.009528896 0.002012323 0.001241884 0.015773872 -0.011733787 0.002820897 -0.010988535 -0.003886661 -0.000691341 -0.016779223 0.001478173 -0.001898198 -0.002392559 0.001633835 -0.001904210 -0.005850596 0.000647889 0.001045365 0.001090879 0.001514870 0.000935593 -0.000558131 0.002570721 -0.000515474 -0.000426352 -0.001565157 0.000265769 0.000135818 0.000162922 0.003507864 -0.000105383 0.006543927 -0.001498256 0.000748977 -0.002875401 -0.004342117 0.001290191 0.001629077 0.001648643 -0.000487546 0.007259844 -0.001602096 -0.001442945 -0.002468139 -0.003419960 -0.004964637 -0.001096444 -0.000654929 0.000457932 0.001012881 -0.001211417 -0.000477289 0.000648470 0.006177473 -0.003462395 -0.004108448 0.000804688 0.005132826 0.006374855 -0.002081056 0.001914410 0.005476393 -0.001036871 0.008271550 -0.002132246 0.000148474 -0.004379517 0.000507071 -0.000915708 -0.005473738 -0.004778803 0.001995151 0.002340754 -0.000610867 0.000587633 0.003086645 -0.003788682 0.001643928 0.002330116 0.000948517 -0.000912102 -0.004639264 -0.003924337 0.001197719 -0.001607819 0.063642225 0.009504322 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -943.012684692530 -943.012703464169 -0.000018771639 -943.012703357463 0.000000106706 -943.012703515203 -0.000000157740 -943.012703526153 -0.000000010949 -943.012703530496 -0.000000004343 -943.012703530719 -0.000000000222 -943.012703530719 -0.000000000001 -943.012703530713 0.000000000006 -943.012703531 9 9.381260514669e+02 -5.634866819657e+03 2.033368751826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441109. IVT= 240584 IEndB= 240584 NGot= 939524096 MDV= 270034108 LenX= 270034108 LenY= 269960767 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794009 -18.748989 -14.044289 -10.049311 -9.972221 -9.957576 -9.924447 -9.919194 -9.915674 -9.912030 -9.909731 -9.908920 -9.904773 -9.900441 -9.897206 -9.889474 -9.888982 -9.885877 -9.885155 -9.883977 -9.883521 -9.876354 -1.003378 -0.925386 -0.871684 -0.792731 -0.748752 -0.739634 -0.712598 -0.700508 -0.674377 -0.666172 -0.655994 -0.626566 -0.605056 -0.595441 -0.567126 -0.562297 -0.541835 -0.526651 -0.515079 -0.509384 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22.642655 22.653936 22.659467 22.679265 22.688719 22.696487 22.717494 22.765272 22.790572 31.500750 41.555196 41.564568 29.115783 29.116983 22.044322 15.959036 15.962031 15.956011 15.953516 15.953797 15.954519 15.955702 15.955468 15.954626 15.955360 15.954323 15.954029 15.956563 15.955337 15.957746 15.958913 15.955376 15.958181 15.957722 2.397123 2.752274 2.017159 1.527168 1.503750 1.504270 1.386304 1.638257 1.639689 1.398095 1.665479 1.353826 1.407352 1.706922 1.489038 1.505152 1.449050 1.566239 1.585310 1.202333 1.372691 1.468340 1.483477 1.232026 1.397503 1.124191 1.242573 1.343884 1.270711 1.198180 1.305834 1.674822 1.426785 1.052403 1.080996 1.333577 1.314341 1.123958 1.200058 1.105941 1.355063 1.186320 1.185674 1.190395 1.578504 1.441345 1.279266 1.479681 1.479690 1.204072 1.212768 1.326174 1.214037 1.385079 2.182377 1.414812 1.184100 2.424183 1.447063 1.477056 1.432017 1.914311 1.907702 2.122109 1.658170 1.709916 1.151433 1.005637 1.012831 1.252455 1.275170 1.163953 1.425163 1.218212 1.272525 1.258239 1.340449 1.117969 1.779653 1.164511 1.172792 1.021219 1.265236 1.270523 1.068923 1.154929 1.219810 1.356999 1.070039 1.186117 1.091278 1.366428 1.445809 1.145075 1.352542 1.664047 1.032433 1.323438 1.295353 1.637116 1.275866 1.433974 1.221126 1.583626 1.592917 1.389806 1.449907 1.360264 1.531182 1.688813 1.428853 1.356544 1.996939 1.306672 1.425999 1.569335 1.348969 1.614106 1.709619 1.489742 1.613270 1.637668 1.728516 1.460843 1.652111 1.663998 1.532166 2.057621 1.765185 1.874678 1.697316 1.756381 1.655957 1.519103 2.293166 1.894329 2.276217 1.536024 1.552936 1.643269 2.096210 2.527994 2.221198 1.986605 2.115057 1.872133 1.983132 1.997720 2.078645 1.853700 2.498666 1.938835 2.653261 2.094389 2.098722 1.946445 2.240927 1.578464 1.830570 2.387534 2.317192 2.184022 2.588481 2.225790 3.151186 2.607925 2.124690 2.577299 2.985006 2.146116 2.387753 2.705735 1.870982 2.263965 2.537585 2.608329 2.992372 3.040327 2.909480 2.899763 2.751432 2.712558 2.999634 3.008032 3.073426 2.938211 2.954405 3.000184 2.959971 2.930032 2.794238 2.791253 2.936412 2.717374 2.895941 2.816756 2.646438 2.606280 2.667873 2.718565 2.649910 2.660834 2.662818 2.765428 2.717482 2.738230 2.767935 2.786315 2.721462 2.638544 3.049528 2.850130 2.663394 2.689726 2.651974 3.011153 2.889260 3.035827 2.814518 3.000949 3.052161 2.955349 3.609323 2.881951 5.051090 5.380019 57.410842 57.394960 57.406426 57.417805 57.416319 57.399626 57.407772 57.409583 57.408516 57.386709 57.389714 57.393636 57.402147 57.382768 57.401295 57.375058 57.399620 57.389598 57.377083 80.072373 105.842883 105.844277 9.381260514669D+02 PT4506.100S 2018-04-21T00:58:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O 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 H H -0.334237 -0.247678 -0.498767 0.420634 -0.487349 -0.371301 -0.361720 -0.781269 -0.778704 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0.88275 0.89431 0.89861 0.90854 0.93361 0.94332 0.95552 0.95824 0.97008 0.98372 0.99198 1.00586 1.00831 1.01518 1.02490 1.03118 1.05973 1.06169 1.07928 1.08675 1.08977 1.09929 1.10656 1.12468 1.14419 1.14987 1.16334 1.17413 1.18182 1.18765 1.18844 1.19258 1.21372 1.23018 1.23441 1.24551 1.26346 1.27073 1.32547 1.34574 1.36248 1.37455 1.41495 1.46146 1.49061 1.51685 1.73703 1.80277 22.26541 22.39218 22.47771 22.48204 22.55624 22.56794 22.57447 22.60886 22.62031 22.63768 22.64265 22.65394 22.65947 22.67927 22.68872 22.69649 22.71749 22.76527 22.79057 31.50075 41.55520 41.56457 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 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44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13237 0.85932 0.94172 0.92143 1.02849 1.24067 1.15097 0.26678 0.44910 0.36232 1.13250 0.85919 0.97046 0.86046 1.25786 1.09544 1.03638 0.41292 0.41259 0.24049 1.15907 0.83119 0.81848 0.74269 0.98013 1.15486 1.00359 0.14907 0.43248 0.20158 1.17462 0.81384 0.75271 0.47505 0.65902 0.88797 0.90929 0.00872 -0.01964 -0.03845 1.17428 0.81416 0.72169 0.65241 0.89669 0.85881 0.91261 0.18090 0.05315 0.17957 1.17428 0.81420 0.72221 0.62633 0.91270 0.85997 0.88632 0.16534 0.06064 0.15188 1.17431 0.81423 0.72409 0.61750 0.90256 0.86193 0.88589 0.17191 0.04565 0.15191 1.17423 0.81424 0.72527 0.71062 0.91820 0.92884 0.87168 0.21352 0.24075 0.15171 1.17422 0.81426 0.72376 0.71236 0.92416 0.87819 0.91869 0.21470 0.16586 0.21179 1.17431 0.81428 0.72434 0.60792 0.90558 0.85827 0.88532 0.17212 0.06464 0.15201 1.17426 0.81436 0.72497 0.68448 0.90445 0.89053 0.90392 0.21135 0.18094 0.20753 1.17450 0.81428 0.79990 0.14845 0.83624 0.79013 0.84270 0.09527 0.13841 0.08511 1.17437 0.81396 0.76211 0.32159 0.82820 0.81169 0.93387 -0.05491 0.17442 -0.08868 1.17430 0.81380 0.74673 0.49748 0.89422 0.81284 0.90921 -0.08563 0.17599 -0.09534 1.17436 0.81383 0.75639 0.44467 0.89570 0.78536 0.92321 -0.24196 0.13590 -0.12138 1.17432 0.81408 0.74863 0.56445 0.93809 0.79043 0.90560 0.13012 0.22082 0.09508 1.17435 0.81403 0.74951 0.53352 0.91523 0.79361 0.91050 0.15859 0.25231 0.03688 1.17435 0.81404 0.74999 0.55318 0.92212 0.79434 0.90565 0.21126 0.24889 0.09842 1.17440 0.81410 0.75340 0.54168 0.89883 0.76906 0.93954 -0.01853 0.21668 0.14444 1.17439 0.81400 0.75356 0.55505 0.90777 0.77683 0.92629 0.14545 0.24185 0.13016 1.17441 0.81412 0.75318 0.53832 0.89441 0.77523 0.93575 0.01640 0.21560 0.15691 1.17441 0.81415 0.75420 0.52818 0.90964 0.77558 0.92273 0.12060 0.21987 0.02443 0.51204 0.29025 0.50957 0.23652 0.51336 0.28163 0.51544 0.28840 0.51355 0.30312 0.51300 0.29012 0.51071 0.24960 0.50904 0.28376 0.50986 0.26507 0.50683 0.22593 0.50900 0.27863 0.50916 0.26972 0.51406 0.28761 0.51426 0.29346 0.51138 0.27352 0.51080 0.27673 0.51099 0.28025 0.49243 0.17634 0.50647 0.19298 0.52106 0.28563 0.51573 0.24646 0.51599 0.25738 0.51588 0.24515 0.51617 0.25555 0.51589 0.25429 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O 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 H H -0.353161 -0.278295 -0.473129 0.376881 -0.444258 -0.373859 -0.349978 -0.749074 -0.737988 -0.358788 -0.696796 0.274998 0.323381 0.156398 0.433911 -0.381606 -0.338531 -0.472234 -0.233600 -0.425349 -0.274320 -0.243802 0.197713 0.253902 0.205001 0.196157 0.183338 0.196880 0.239681 0.207208 0.225063 0.267241 0.212364 0.221125 0.198332 0.192278 0.215101 0.212474 0.208761 0.331223 0.300548 0.193309 0.237807 0.226629 0.238971 0.228277 0.229815 0.00000 1.89339268e-01 -1.65523273e-01 -8.77879786e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4813 -0.4207 -2.2313 2.3211 -116.4699 -134.3361 -128.0793 -7.8093 -1.0990 3.8566 9.8252 -8.0410 -1.7842 -7.8093 -1.0990 3.8566 -102.4254 -32.9997 -10.4257 -2.8761 4.9517 -13.0245 -57.8424 1.3808 -2.6559 -6.1053 -9474.5637 -2527.1165 -1390.8970 -426.7549 33.7647 -133.8442 -40.0875 21.4954 -2.4221 -2144.9305 -1832.3286 -692.0765 3.9376 -18.7610 -50.7947 0 -943.0127035 3.738E-9 2.242E-5 7.3047846,-5.9782972,-1.3264874,-5.8060465,-0.817063,2.8672804 C01 [X(C19H25N1O2)] 0.1893393 -0.1655233 -0.8778798 @ -0.000044991 -0.000003595 -0.000006340 0.000000165 -0.000001233 0.000083339 -0.000127818 0.000057576 0.000058174 0.000030594 -0.000037974 0.000000867 0.000032998 0.000013081 0.000004206 -0.000000065 0.000018027 -0.000007330 -0.000003803 -0.000009212 -0.000010109 -0.000029451 -0.000019469 -0.000023688 -0.000032582 -0.000026945 -0.000000162 -0.000001845 -0.000002215 0.000005262 0.000001502 0.000008144 -0.000002235 0.000011143 0.000026666 -0.000079862 0.000085931 -0.000048027 -0.000035360 -0.000039933 0.000021683 0.000009457 0.000023842 -0.000011709 -0.000029605 -0.000030134 0.000003231 -0.000016424 -0.000004077 -0.000001665 0.000011332 0.000003757 0.000004767 0.000018369 -0.000015247 0.000004655 -0.000017450 0.000001007 -0.000002398 -0.000019142 0.000013826 -0.000002551 0.000018282 -0.000007522 0.000005203 0.000010323 -0.000001414 0.000001282 0.000004714 0.000002464 -0.000002863 0.000004060 0.000006370 -0.000007954 0.000004038 0.000001970 -0.000005180 0.000000994 -0.000003075 0.000003711 0.000006250 0.000003466 -0.000000683 -0.000000797 0.000002287 0.000007406 0.000026164 0.000004082 0.000006510 0.000007641 0.000024587 0.000007202 0.000013345 0.000014887 0.000004740 -0.000010546 0.000002357 0.000001449 0.000011495 0.000016152 0.000007589 0.000002572 0.000004503 -0.000000184 -0.000000357 0.000001713 -0.000000157 -0.000000868 0.000000907 -0.000005040 0.000001136 0.000007635 0.000000578 -0.000005675 -0.000007992 0.000001604 0.000002147 0.000027431 -0.000022185 -0.000017496 0.000000556 0.000008372 0.000011426 -0.000007526 0.000008264 -0.000008178 0.000004813 -0.000002991 -0.000012198 0.000012206 -0.000001891 -0.000004418 0.000006106 -0.000000567 -0.000000436 -0.000003835 0.000000979 -0.000000337 0.000012053 -0.000006028 -0.000006582 274.2087999999998 AuxInfo=1/0/N:11,8,9,10,7,22,21,6,19,20,18,17,16,5,15,14,13,12,4,3,2,1/E:(2,3)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.1/rA:47OO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s4;s4;s7;s10;s1s2s3;s3;s13;s14;s13;s14;s15;s16s18;s15;s17;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s3;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000298045 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:11,8,9,10,7,22,21,6,19,20,18,17,16,5,15,14,13,12,4,3,2,1/E:(2,3)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.1/rA:47OO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s4;s4;s7;s10;s1s2s3;s3;s13;s14;s13;s14;s15;s16s18;s15;s17;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s3;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26058.inp" -scrdir="/scratch/" chk=000298045-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 000298045 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 16 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 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000125 0.000039 0.083769 0.025191 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.883156e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1720.3593474725 270 628 270 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:11,8,9,10,7,22,21,6,19,20,18,17,16,5,15,14,13,12,4,3,2,1/E:(2,3)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.1/rA:47OO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s4;s4;s7;s10;s1s2s3;s3;s13;s14;s13;s14;s15;s16s18;s15;s17;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s3;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.374032 0.000000 2.241756 2.372120 0.000000 1.524932 2.937223 3.694133 0.000000 2.523339 3.082278 4.319193 1.551883 0.000000 3.041937 3.833758 4.510195 2.624007 1.544809 0.000000 4.437773 4.616265 5.595034 3.980736 2.564373 1.545646 0.000000 2.376394 4.382701 4.571029 1.538615 2.574798 3.136494 4.592275 0.000000 2.495999 3.088274 4.291276 1.542119 2.557541 3.969660 5.113884 2.541323 0.000000 5.421600 5.770103 6.316838 5.201383 3.951703 2.579536 1.545814 5.570994 6.488390 0.000000 6.813912 6.817134 7.578404 6.528699 5.140235 3.958874 2.575927 6.993959 7.686811 1.543976 0.000000 1.402287 1.257554 1.392106 2.542723 3.088361 3.603261 4.696456 3.724497 3.071877 5.686383 6.927023 0.000000 3.631367 3.030863 1.418799 5.022587 5.494432 5.625430 6.497200 5.983013 5.470773 7.115372 8.230693 2.529941 0.000000 4.649791 4.459235 2.457612 6.139389 6.701594 6.657105 7.561229 6.875949 6.675360 7.976050 9.111270 3.794989 1.452311 0.000000 6.011894 5.454567 3.776112 7.465712 7.933090 7.879208 8.634888 8.288016 7.909736 8.988722 9.989959 5.015740 2.492397 1.450712 0.000000 4.373301 2.929226 2.469347 5.543470 5.792750 6.057387 6.690252 6.739503 5.776039 7.404282 8.332120 3.027805 1.404748 2.477939 2.849403 0.000000 4.744386 5.232132 2.908677 6.267379 6.982548 6.809472 7.863940 6.688765 6.952283 8.156548 9.410551 4.288074 2.545969 1.435978 2.475028 3.813185 0.000000 6.471797 5.371424 4.273756 7.805380 8.118389 8.173260 8.757976 8.834429 8.099923 9.200604 10.052839 5.265405 2.855208 2.496880 1.433098 2.456477 3.790663 0.000000 5.782691 4.292106 3.766796 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2.720639 4.206155 5.203799 2.856816 5.144669 6.468994 7.578034 5.186229 6.973656 7.578269 6.510932 8.881294 8.349592 9.223205 1.779216 0.000000 2.646952 3.469697 3.680564 2.831588 2.180927 1.108247 2.178392 3.408462 4.241621 2.815895 4.250457 3.032115 4.732085 5.667125 6.881009 5.272347 5.798028 7.246672 6.544411 7.953022 7.025578 8.024217 3.093514 2.569992 0.000000 3.450126 4.737753 5.116677 2.921459 2.192930 1.108667 2.174661 2.850700 4.346886 2.792084 4.235712 4.316625 6.327987 7.233209 8.525409 6.923070 7.179603 8.959171 8.246405 9.548432 8.361071 9.486341 2.505241 3.097897 1.776480 0.000000 5.051757 5.239043 6.453648 4.276352 2.786997 2.183940 1.110655 4.790165 5.238282 2.179776 2.803513 5.420035 7.415075 8.539377 9.633783 7.557110 8.843262 9.718180 8.766392 10.809150 10.093347 11.021399 2.612136 3.028365 3.096319 2.541143 0.000000 4.546879 4.146548 5.387810 4.228454 2.795334 2.180082 1.109704 5.146651 5.173289 2.179987 2.801798 4.474106 6.110904 7.255949 8.209945 6.087787 7.754247 8.166565 7.193986 9.421531 9.005901 9.779837 3.202477 2.514676 2.524393 3.090771 1.776458 0.000000 2.579046 4.734664 4.566501 2.193069 2.853472 2.827884 4.305131 1.102415 3.503651 5.013667 6.504702 3.929284 5.965617 6.722693 8.149603 6.840421 6.401099 8.798390 8.224357 9.072274 7.540382 8.820219 3.227060 3.852446 2.955657 2.294914 4.633549 4.990392 0.000000 3.368980 5.110955 5.601707 2.176802 2.813023 3.455958 4.718865 1.104772 2.844401 5.742724 7.067027 4.637561 7.000028 7.948787 9.348360 7.664737 7.791253 9.838363 9.088549 10.383506 9.001277 10.241743 2.596803 3.803710 4.017602 3.028781 4.659422 5.362926 1.792301 0.000000 2.628082 4.743862 4.627291 2.183683 3.528762 4.156726 5.648275 1.103695 2.733248 6.597198 8.047950 3.964566 6.023354 6.799400 8.221539 6.876938 6.497947 8.853709 8.263500 9.155621 7.644484 8.917080 3.797344 4.336208 4.265408 3.888318 5.884767 6.145551 1.787562 1.793109 0.000000 2.815141 2.459054 4.150655 2.194224 2.774512 4.221609 5.159589 3.504815 1.101493 6.593278 7.671431 2.861822 5.131097 6.450434 7.560673 5.179591 6.950986 7.565886 6.503786 8.861007 8.324994 9.199719 3.095890 2.476159 4.421423 4.834405 5.326359 4.981601 4.355628 3.844614 3.756229 0.000000 3.454215 4.032819 5.370862 2.175855 2.842134 4.303183 5.312471 2.789087 1.105480 6.733259 7.851516 4.120673 6.558952 7.772634 9.008520 6.816228 8.022792 9.172029 8.186331 10.230668 9.357531 10.392302 2.605958 3.114846 4.814170 4.551451 5.204216 5.460080 3.826349 2.643352 3.060436 1.793413 0.000000 2.692298 3.549009 4.285703 2.188290 3.517043 4.795878 6.063319 2.777254 1.104599 7.360919 8.633322 3.308202 5.447820 6.523102 7.767146 5.877613 6.692784 8.053943 7.219601 8.908519 7.975518 9.007703 3.796423 3.725576 4.918088 5.070870 6.253406 6.149155 3.759889 3.208479 2.509113 1.795704 1.789276 0.000000 5.208854 5.543633 5.756059 5.307871 4.241856 2.801671 2.177360 5.721185 6.660725 1.109171 2.181906 5.346682 6.437460 7.173031 8.132633 6.786782 7.331175 8.396826 7.782604 9.072654 8.350741 9.177473 4.797856 4.429205 2.582001 3.104648 3.092988 2.533299 5.075254 6.089768 6.658983 6.729167 7.072818 7.442448 0.000000 5.657406 6.403129 6.765831 5.348708 4.238481 2.807332 2.178900 5.406112 6.713544 1.109425 2.182082 6.161760 7.687614 8.470324 9.568870 8.131394 8.476495 9.912910 9.255854 10.507418 9.515108 10.491911 4.427782 4.741038 3.145875 2.561946 2.532794 3.093974 4.728579 5.483744 6.422464 6.989927 6.879445 7.531235 1.775053 0.000000 7.573531 7.689267 8.219078 7.394049 6.082344 4.778067 3.539636 7.746569 8.633189 2.204609 1.105638 7.704261 8.816997 9.567799 10.401037 8.980988 9.786039 10.522763 9.856323 11.318199 10.742787 11.480897 6.286559 6.204337 4.941674 4.920572 3.819850 3.818653 7.141588 7.849042 8.775393 8.658968 8.828838 9.538238 2.530665 2.530318 0.000000 6.917622 6.543278 7.452938 6.719138 5.298173 4.280147 2.841994 7.402779 7.766000 2.197494 1.106389 6.810099 7.952222 8.877530 9.640172 7.880787 9.335110 9.558254 8.728719 10.702532 10.408943 11.057156 5.547355 5.128236 4.465924 4.799700 3.166264 2.614935 7.005800 7.546502 8.436802 7.593446 7.992919 8.732012 2.546917 3.108022 1.787182 0.000000 7.263689 7.289823 8.262771 6.751660 5.295226 4.284085 2.842948 7.160905 7.811348 2.198257 1.106588 7.471033 9.000523 9.961872 10.886770 9.071301 10.265259 10.922158 10.072018 11.950886 11.370851 12.177568 5.228134 5.400943 4.816472 4.466299 2.617327 3.163536 6.757964 7.063698 8.250647 7.826376 7.820852 8.808136 3.108432 2.548619 1.787445 1.785837 0.000000 2.240159 3.209116 1.020074 3.763524 4.562369 4.610194 5.840540 4.300013 4.523300 6.441126 7.805315 2.028327 2.101707 2.603929 4.045683 3.370606 2.504340 4.826430 4.554553 4.996439 3.852976 4.932607 5.597739 4.645718 3.747886 5.009883 6.701699 5.815452 4.155545 5.388788 4.234995 4.620588 5.570997 4.392673 5.853073 6.736521 8.374080 7.810713 8.497465 0.000000 4.116751 2.188496 2.701094 5.049519 5.161880 5.595621 6.138651 6.392799 5.149738 7.015392 7.881945 2.714708 2.159191 3.463856 3.940709 1.091313 4.699696 3.442031 2.191099 5.375389 5.923635 6.211470 6.113220 4.419803 4.964787 6.542323 6.912193 5.455952 6.605846 7.220987 6.624127 4.420476 6.125370 5.386604 6.535020 7.792646 8.628625 7.390836 8.529334 3.711552 0.000000 4.023294 4.977654 2.613474 5.514457 6.325095 6.141835 7.320706 5.762386 6.292750 7.638657 8.988410 3.869431 2.821546 2.212760 3.483921 4.215081 1.096853 4.700791 4.974878 3.921320 2.136889 3.428686 7.352690 6.466307 5.176935 6.392309 8.255389 7.344642 5.431300 6.864592 5.536917 6.443108 7.323445 6.012639 6.882104 7.848880 9.383093 9.025537 9.788014 1.870906 4.925059 0.000000 7.565044 6.382928 5.369496 8.886020 9.162908 9.199595 9.709860 9.929440 9.145711 10.101849 10.871507 6.343775 3.950990 3.484240 2.186398 3.453837 4.659539 1.095785 2.171660 2.715388 4.907008 4.106597 10.214459 8.582495 8.270943 10.001897 10.673985 9.072120 9.888895 10.930234 9.943670 8.570486 10.210156 9.094442 9.273442 10.845854 11.301784 10.319926 11.761565 5.904521 4.352781 5.642475 0.000000 6.487603 4.690347 4.639915 7.534612 7.611250 7.880975 8.239513 8.825750 7.600645 8.889300 9.555228 5.103128 3.434060 3.950594 3.445994 2.173852 5.385518 2.163860 1.095401 4.654732 6.195495 5.892640 8.565151 6.829686 7.144082 8.834478 9.074069 7.447377 8.960675 9.696621 8.987947 6.826965 8.574640 7.735516 8.256463 9.749053 10.166066 8.901911 10.309156 5.506084 2.503490 6.054151 2.508960 0.000000 8.122380 7.625388 5.909206 9.602557 10.078183 9.926370 10.626835 10.336142 10.054788 10.821124 11.747170 7.185808 4.670258 3.474009 2.180256 4.904429 3.921973 2.703194 4.091871 1.096574 3.441566 2.166836 11.174715 9.736263 8.886849 10.524961 11.662139 10.200732 10.129019 11.416017 10.208786 9.716959 11.157550 9.848232 9.880245 11.383599 12.035171 11.373136 12.709261 6.040226 5.978014 5.017886 2.460998 4.797893 0.000000 6.457904 7.319644 4.953694 7.928658 8.726929 8.395709 9.490695 8.022391 8.694801 9.569779 10.850252 6.279530 4.705824 3.461022 3.943873 5.926851 2.162936 5.376965 6.195923 3.431277 1.095344 2.190198 9.751415 8.877931 7.382324 8.556820 10.476055 9.526250 7.586751 9.108397 7.700395 8.851652 9.716839 8.321536 8.688075 9.722145 11.070645 10.892434 11.739833 4.313724 6.852504 2.447683 5.984311 7.273707 4.344446 0.000000 8.182959 8.409771 6.234038 9.706646 10.366379 10.067584 10.966939 10.078537 10.337723 11.019550 12.119209 7.625067 5.415103 3.963564 3.461049 6.212834 3.439685 4.659614 5.889413 2.167154 2.190706 1.095264 11.449020 10.289127 8.998983 10.421550 12.011479 10.787306 9.718909 11.181491 9.820170 10.264494 11.420413 10.006767 10.050757 11.355969 12.307064 11.965027 13.088049 5.943231 7.287433 4.319868 4.805654 6.815372 2.504917 2.518241 0.000000 C19H25NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:11,8,9,10,7,22,21,6,19,20,18,17,16,5,15,14,13,12,4,3,2,1/E:(2,3)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.1/rA:47OO1NCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s4;s4;s7;s10;s1s2s3;s3;s13;s14;s13;s14;s15;s16s18;s15;s17;s20s21;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s3;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3792544 0.1227777 0.1132856 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= 16653 NPrTT= 83973 LenC2= 13912 LenP2D= 42549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.04D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 255 256 256 256 257 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -942.498224291488 -942.486184660860 0.012039630628 -942.807452330710 -0.321267669849 -941.810533236081 0.996919094629 -942.930123306186 -1.119590070105 -943.008780337039 -0.078657030853 -943.012163072994 -0.003382735955 -943.012435067973 -0.000271994979 -943.012528251111 -0.000093183137 -943.012531807889 -0.000003556778 -943.012683576498 -0.000151768609 -943.012683624547 -0.000000048050 -943.012683921805 -0.000000297257 -943.012684058207 -0.000000136402 -943.012684097363 -0.000000039156 -943.012684098288 -0.000000000925 -943.012684098355 -0.000000000067 -943.012684098381 -0.000000000026 -943.012684098 18 9.381261156553e+02 -5.634866982954e+03 2.033368835728e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441561. IVT= 241036 IEndB= 241036 NGot= 939524096 MDV= 270033656 LenX= 270033656 LenY= 269960315 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= 36585 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679214310. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 5.40D+02 1.44D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 1.31D+02 2.21D+00. 141 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 4.72D-01 8.13D-02. 141 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 1.32D-04 1.24D-03. 76 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 3.27D-08 1.74D-05. 7 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 3.91D-12 1.52D-07. 1 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 1.40D-15 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 648 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.758 -39.380 170.275 18.256 15.264 231.408 481.868 -91.626 253.350 47.977 50.483 499.268 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4573.100S 2018-04-21T01:17:43.000+02:00 -18.79400 -18.74899 -14.04429 -10.04931 -9.97222 -9.95757 -9.92445 -9.91919 -9.91568 -9.91203 -9.90973 -9.90892 -9.90477 -9.90044 -9.89720 -9.88947 -9.88898 -9.88588 -9.88515 -9.88398 -9.88352 -9.87635 -1.00338 -0.92538 -0.87168 -0.79273 -0.74875 -0.73963 -0.71260 -0.70051 -0.67438 -0.66617 -0.65599 -0.62656 -0.60506 -0.59544 -0.56713 -0.56230 -0.54184 -0.52665 -0.51508 -0.50938 -0.48582 -0.45985 -0.44375 -0.44054 -0.42745 -0.42381 -0.41677 -0.40330 -0.39763 -0.39422 -0.38885 -0.38123 -0.37369 -0.37077 -0.36510 -0.35867 -0.35436 -0.35195 -0.34524 -0.33840 -0.33386 -0.32735 -0.31697 -0.31433 -0.30894 -0.30269 -0.30220 -0.29926 -0.28958 -0.28365 -0.27837 -0.27735 -0.27165 -0.26873 -0.24614 -0.23386 -0.22361 -0.22287 -0.18171 -0.07174 -0.04274 -0.02549 0.01335 0.04349 0.05192 0.05811 0.07984 0.08958 0.09925 0.10704 0.10954 0.11502 0.11620 0.11986 0.12230 0.12911 0.13060 0.13402 0.13690 0.14747 0.14920 0.15095 0.15464 0.15912 0.16473 0.17018 0.17892 0.18165 0.18210 0.18618 0.18708 0.19313 0.19555 0.20243 0.20705 0.20952 0.22151 0.22217 0.22707 0.23018 0.23224 0.23555 0.24411 0.24845 0.25340 0.25658 0.26143 0.26686 0.27208 0.27717 0.28032 0.28455 0.29007 0.29902 0.30502 0.30799 0.31305 0.32111 0.32311 0.32628 0.33129 0.33540 0.34218 0.34704 0.35281 0.35618 0.36149 0.36722 0.37226 0.37447 0.38034 0.38180 0.38606 0.39436 0.39643 0.40020 0.40252 0.40659 0.40986 0.41964 0.42304 0.42608 0.43283 0.43844 0.44260 0.45362 0.46400 0.48222 0.48778 0.49299 0.49906 0.50257 0.52037 0.52918 0.53386 0.54687 0.55706 0.57070 0.57883 0.58173 0.60369 0.61187 0.62629 0.63491 0.64070 0.64515 0.66901 0.68487 0.71090 0.73827 0.74655 0.76586 0.77553 0.79347 0.82395 0.83591 0.86706 0.87080 0.88276 0.89431 0.89861 0.90856 0.93361 0.94332 0.95553 0.95824 0.97007 0.98372 0.99198 1.00587 1.00832 1.01518 1.02491 1.03118 1.05973 1.06169 1.07927 1.08675 1.08977 1.09929 1.10655 1.12468 1.14415 1.14986 1.16334 1.17413 1.18183 1.18765 1.18843 1.19258 1.21369 1.23017 1.23441 1.24552 1.26346 1.27074 1.32547 1.34574 1.36248 1.37454 1.41497 1.46148 1.49060 1.51686 1.73703 1.80277 22.26541 22.39218 22.47771 22.48204 22.55624 22.56794 22.57446 22.60887 22.62032 22.63768 22.64265 22.65394 22.65947 22.67927 22.68872 22.69649 22.71749 22.76527 22.79057 31.50075 41.55520 41.56457 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O 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 H H -0.353121 -0.278304 -0.473075 0.376542 -0.444002 -0.373841 -0.349957 -0.748970 -0.737859 -0.358812 -0.696684 0.275015 0.323412 0.156481 0.433932 -0.381732 -0.338540 -0.472308 -0.233605 -0.425381 -0.274286 -0.243790 0.197655 0.253864 0.204955 0.196123 0.183319 0.196869 0.239636 0.207177 0.225076 0.267237 0.212377 0.221131 0.198333 0.192276 0.215082 0.212441 0.208733 0.331213 0.300561 0.193306 0.237830 0.226623 0.238982 0.228273 0.229814 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N C C C C C C C C C C C C C C C C C C C -0.353121 -0.278304 -0.141862 0.376542 0.007516 0.027237 0.030231 -0.077082 -0.037115 0.031798 -0.060428 0.275015 0.323412 0.156481 0.433932 -0.081172 -0.145234 -0.234478 -0.006982 -0.186398 -0.046014 -0.013975 0.00000 1.86874776e-01 -2.31315577e-01 -8.63449063e-01 2.89758332e+02 -3.93798294e+01 1.70275207e+02 1.82555739e+01 1.52644365e+01 2.31407701e+02 -6.4686 -6.1232 -0.0007 -0.0006 -0.0002 8.1867 11.6840 16.8261 32.6832 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9438 16.7483 32.3786 47.9200 69.1453 73.3784 85.3110 98.7882 116.7072 125.9121 152.9530 172.3845 177.1526 196.1952 212.9867 223.9180 229.9227 241.2526 264.8281 272.1652 303.2404 330.1823 335.0801 399.3276 418.2985 420.9758 432.8917 448.9055 471.8036 507.5439 513.5181 526.5890 558.4501 599.7567 627.4448 646.6680 687.3692 702.9631 712.0006 725.1881 739.4654 752.4838 782.0571 782.9122 795.8406 807.3111 826.6237 849.4940 869.2862 870.8496 896.3389 920.0192 922.0152 929.5151 951.0022 958.5634 966.3282 984.4255 991.4155 997.3119 1021.0481 1033.1131 1058.0868 1061.0319 1075.9565 1078.5320 1094.7564 1109.0436 1142.1237 1154.7923 1175.9200 1182.2616 1194.7809 1197.4474 1217.0209 1235.7879 1244.3653 1253.5807 1272.2830 1279.2133 1288.2945 1289.0357 1301.6054 1318.7744 1351.4647 1361.2492 1365.1655 1377.2439 1388.8643 1394.7567 1409.1209 1419.8226 1443.3512 1448.8754 1454.3782 1460.8652 1464.6260 1469.2212 1470.0424 1473.0069 1477.1184 1480.4848 1488.0928 1490.7746 1493.4547 1538.9739 1592.0036 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