Gaussian 09 GINC-KIMIK2021 CBGUSER 000170524 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 290.2081999999998 0 1 AuxInfo=1/0/N:23,22,21,16,17,18,19,8,9,10,12,11,13,7,20,6,5,15,14,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:46OOONCC3C3CCCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4s8;s5;s6;s7;s10;s1s11;s2s12s14;s13;s13;s16;s17;s3s18s19;s1;s2;s3;s5;s8;s8;s9;s9;s10;s10;s4;s11;s12;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29218.inp" -scrdir="/scratch/" chk=000170524.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000170524 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 16 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 16 16 17 17 18 18 19 19 21 21 21 22 22 22 23 23 23 14 21 15 22 20 23 5 9 31 6 10 24 7 11 8 12 9 25 26 27 28 13 29 30 14 32 15 33 16 17 15 18 34 19 35 20 36 20 37 38 39 40 41 42 43 44 45 46 1.3618 1.426 1.3625 1.4265 1.3609 1.4267 1.4753 1.4639 1.0207 1.5176 1.5333 1.0992 1.4069 1.4036 1.5064 1.4018 1.5275 1.0974 1.0966 1.0957 1.0957 1.5015 1.0986 1.0983 1.3949 1.0878 1.3942 1.0877 1.3897 1.3897 1.3922 1.3949 1.0864 1.3947 1.0859 1.395 1.0865 1.3949 1.0847 1.0946 1.0947 1.0934 1.0946 1.0946 1.0934 1.0953 1.095 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 20 5 5 9 4 4 4 6 6 10 5 5 7 6 6 8 7 7 7 9 9 25 4 4 4 8 8 27 5 5 5 13 13 29 6 6 14 7 7 15 10 10 16 1 1 11 2 2 12 13 13 18 13 13 19 16 16 20 17 17 20 3 3 18 1 1 1 38 38 39 2 2 2 41 41 42 3 3 3 44 44 45 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 22 23 9 31 31 6 10 24 10 24 24 7 11 11 8 12 12 9 25 26 25 26 26 8 27 28 27 28 28 13 29 30 29 30 30 14 32 32 15 33 33 16 17 17 11 15 15 12 14 14 18 34 34 19 35 35 20 36 36 20 37 37 18 19 19 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 117.0215 117.0449 117.0768 111.8325 108.7016 108.5518 113.7757 110.2739 105.6465 111.5386 106.9809 108.2567 120.7913 120.0224 119.1809 120.5086 119.7422 119.6779 112.5322 108.112 109.927 109.5911 108.8253 107.7396 110.9403 109.0233 110.9688 109.3244 110.3225 106.1265 111.3816 110.4214 111.7061 108.7804 109.837 104.461 120.6264 119.9009 119.4725 120.442 119.8781 119.6796 119.6391 119.6283 120.7326 119.478 120.5101 120.0117 119.4306 120.5756 119.9927 119.6294 120.9886 119.3819 119.6405 121.3275 119.0249 120.0022 119.6634 120.3344 120.0012 116.1842 123.8143 119.9616 120.0443 119.9941 110.6225 110.5055 108.2693 110.0823 108.6438 108.6539 110.6149 110.4994 108.2506 110.1036 108.6445 108.664 111.5558 107.1766 111.5515 106.9655 112.2675 106.97 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 14 14 14 22 22 15 15 15 23 23 20 20 20 9 9 9 31 31 31 5 5 5 31 31 31 4 4 10 10 24 24 4 4 4 6 6 6 24 24 24 5 5 11 11 5 5 7 7 6 6 6 12 12 12 6 6 8 8 7 7 7 25 25 25 26 26 26 5 5 29 29 30 30 6 6 32 32 7 7 33 33 10 10 17 17 10 10 16 16 1 1 11 11 13 13 34 34 13 13 35 35 16 16 36 36 17 17 37 37 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 14 14 21 21 21 15 15 22 22 22 20 20 23 23 23 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 11 15 38 39 40 12 14 41 42 43 18 19 44 45 46 6 10 24 6 10 24 8 27 28 8 27 28 7 11 7 11 7 11 13 29 30 13 29 30 13 29 30 8 12 8 12 14 32 14 32 9 25 26 9 25 26 15 33 15 33 4 27 28 4 27 28 4 27 28 16 17 16 17 16 17 1 15 1 15 2 14 2 14 18 34 18 34 19 35 19 35 2 12 2 12 20 36 20 36 20 37 20 37 3 19 3 19 3 18 3 18 90.1495 -90.0103 60.794 -61.3764 179.7368 89.6172 -90.0035 60.5997 -61.5885 179.5274 -179.9942 0.0484 -63.2012 -179.9765 63.2451 46.4088 -79.7771 163.4614 -73.4239 160.3903 43.6288 -63.2834 176.2708 59.7338 56.6371 -63.8087 179.6544 -16.4927 164.3592 109.0247 -70.1235 -132.7675 48.0843 -55.0712 -176.0484 68.1653 177.495 56.5177 -59.2686 60.0548 -60.9224 -176.7087 3.3411 -179.7381 -177.5036 -0.5828 179.2759 -0.8637 0.114 179.9744 -18.9033 102.2707 -140.37 164.1739 -74.6521 42.7072 0.7824 -179.0298 177.729 -2.0832 48.2442 168.5113 -75.1451 -72.0809 48.1861 164.5298 170.3363 -69.3966 46.9471 -90.0404 89.9967 31.8922 -148.0707 145.6628 -34.3002 -179.994 0.165 0.1451 -179.696 179.8731 -0.504 -0.3143 179.3086 -179.9546 0.166 0.0079 -179.8715 179.9687 0.9417 0.0061 -179.0208 -0.1923 -179.8109 179.647 0.0285 -0.017 -179.9557 179.8643 -0.0744 -0.0111 -179.8063 179.0383 -0.7569 -179.9453 0.0121 -0.007 179.9504 179.9594 0.002 -0.2618 179.7808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 86457 LenC2= 13999 LenP2D= 43716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.90D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00388 0.00541 0.00769 0.01037 0.01205 0.01309 0.01338 0.01345 0.01608 0.01629 0.01651 0.02097 0.02108 0.02116 0.02156 0.02157 0.02159 0.02168 0.02173 0.02183 0.02189 0.02195 0.02205 0.02210 0.02211 0.02356 0.02466 0.03359 0.03426 0.04268 0.04441 0.04997 0.05446 0.05538 0.05637 0.06066 0.06276 0.08293 0.09231 0.09389 0.09476 0.09967 0.10190 0.10204 0.10317 0.10685 0.10731 0.10759 0.12332 0.12818 0.13890 0.15418 0.15889 0.15927 0.15985 0.16000 0.16000 0.16000 0.16001 0.16003 0.16014 0.16033 0.16048 0.16110 0.16288 0.16430 0.17440 0.20044 0.21337 0.21989 0.22403 0.22750 0.23283 0.23543 0.24110 0.24200 0.24892 0.24984 0.24989 0.25097 0.26297 0.27722 0.28707 0.29169 0.30174 0.30988 0.31960 0.32824 0.33762 0.33817 0.33875 0.33915 0.33972 0.34093 0.34101 0.34175 0.34206 0.34215 0.34274 0.34287 0.34305 0.34369 0.34422 0.34455 0.34514 0.34877 0.35072 0.35081 0.35218 0.35243 0.35387 0.35720 0.37167 0.41069 0.41565 0.41673 0.41796 0.42329 0.43548 0.44107 0.44932 0.45962 0.46167 0.46328 0.46717 0.47193 0.47854 0.49775 0.51479 0.52580 0.55631 RFO step: Lambda=-3.48921078D-08. 1 2 0.00077479 0.00000032 0.00000025 0.00000011 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 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 2.67889 2.79970 2.67756 2.79945 2.66075 2.76449 2.80603 2.79589 1.94230 2.91377 2.96965 2.09304 2.69069 2.67808 2.88365 2.67805 2.92433 2.09842 2.09350 2.08846 2.09174 2.87153 2.08835 2.09270 2.65883 2.07232 2.65940 2.07166 2.68668 2.67664 2.69325 2.66072 2.07408 2.67209 2.06797 2.67668 2.06821 2.67721 2.06829 2.08835 2.09156 2.08023 2.08819 2.09164 2.08027 2.09379 2.07904 2.09377 1.99460 1.99769 2.04774 1.98862 1.95585 1.95425 1.97964 1.92317 1.86882 1.93898 1.88741 1.86014 2.12308 2.08406 2.07603 2.11395 2.07865 2.09009 1.94250 1.90870 1.92174 1.90167 1.93006 1.85700 1.96340 1.89769 1.88926 1.93145 1.91129 1.86784 1.98209 1.89107 1.87996 1.91150 1.93670 1.85780 2.12550 2.10752 2.05016 2.12435 2.10295 2.05582 2.10426 2.12342 2.05538 2.06963 2.13172 2.08101 2.06919 2.13288 2.08024 2.12155 2.08439 2.07722 2.12232 2.07009 2.09045 2.08895 2.12285 2.07138 2.08541 2.08388 2.11388 2.01339 2.17703 2.09276 1.93689 1.92128 1.84101 1.91557 1.93015 1.91787 1.93759 1.92112 1.84065 1.91578 1.93019 1.91741 1.94536 1.83598 1.94496 1.91341 1.90910 1.91373 2.04463 -1.14096 1.00910 -1.11505 3.10003 2.05464 -1.13235 0.99878 -1.12600 3.08992 -3.13492 0.00243 -1.07442 3.13638 1.06382 0.71126 -1.47489 2.79192 -1.53033 2.56670 0.55033 -1.05722 3.08033 1.05704 1.18519 -0.96045 -2.98373 -0.19967 2.94896 1.97798 -1.15657 -2.26964 0.87899 -1.24733 2.90792 0.90474 2.82672 0.69878 -1.30439 0.77450 -1.35344 2.92657 0.02408 3.13190 -3.12452 -0.01670 3.14077 -0.00149 0.00603 -3.13623 -0.32843 1.77356 -2.47509 2.84715 -1.33405 0.70049 0.00008 -3.12947 3.10837 -0.02118 0.82803 2.95462 -1.27358 -1.27809 0.84850 2.90349 2.96992 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0.00013 0.00009 0.00012 0.00008 -0.00002 0.00000 -0.00001 -0.00006 -0.00003 -0.00005 -0.00005 -0.00002 -0.00004 -0.00046 -0.00040 -0.00038 -0.00032 -0.00041 -0.00035 -0.00020 0.00006 -0.00019 0.00007 0.00018 -0.00010 0.00022 -0.00006 0.00009 0.00008 0.00003 0.00002 -0.00008 -0.00003 -0.00002 0.00003 -0.00002 0.00028 -0.00029 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00006 -0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00000 0.00004 -0.00005 -0.00001 -0.00007 0.00018 -0.00009 0.00015 -0.00010 -0.00006 0.00016 0.00005 0.00004 -0.00004 -0.00007 0.00001 0.00002 0.00004 0.00005 0.00000 0.00001 0.00000 0.00001 0.00003 0.00000 0.00015 0.00001 0.00001 0.00004 0.00000 0.00006 0.00000 -0.00002 0.00001 -0.00001 0.00005 -0.00001 0.00006 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00003 -0.00007 0.00005 -0.00006 -0.00009 -0.00011 0.00001 -0.00013 -0.00007 0.00011 0.00000 0.00009 0.00004 -0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00004 0.00001 -0.00003 0.00000 -0.00004 0.00002 0.00005 -0.00001 -0.00001 -0.00003 0.00004 -0.00004 0.00004 0.00019 -0.00007 -0.00002 -0.00013 0.00000 0.00001 -0.00007 0.00006 -0.00001 -0.00005 0.00006 0.00001 -0.00004 0.00003 0.00005 -0.00003 -0.00002 0.00007 -0.00008 0.00002 -0.00002 0.00004 -0.00001 -0.00005 0.00002 0.00003 0.00004 -0.00009 0.00005 0.00005 -0.00014 0.00009 0.00005 0.00001 -0.00005 0.00000 -0.00004 -0.00011 0.00003 0.00007 0.00004 -0.00006 -0.00001 -0.00010 0.00005 0.00005 0.00007 0.00001 0.00002 0.00000 -0.00006 0.00009 -0.00006 -0.00023 -0.00039 0.00087 0.00086 0.00089 -0.00017 0.00003 0.00093 0.00092 0.00090 -0.00029 -0.00027 0.00027 0.00032 0.00039 0.00001 -0.00004 -0.00004 0.00029 0.00025 0.00024 0.00005 0.00006 0.00012 -0.00023 -0.00021 -0.00016 0.00005 -0.00006 -0.00003 -0.00014 0.00014 0.00003 -0.00001 -0.00014 -0.00019 0.00000 -0.00014 -0.00019 -0.00010 -0.00024 -0.00029 -0.00021 -0.00016 -0.00010 -0.00005 0.00009 0.00009 -0.00001 -0.00001 0.00026 0.00029 0.00030 0.00021 0.00024 0.00025 0.00010 0.00004 0.00015 0.00009 -0.00014 -0.00014 -0.00019 -0.00019 -0.00019 -0.00024 -0.00018 -0.00018 -0.00023 -0.00093 -0.00082 -0.00068 -0.00056 -0.00077 -0.00066 -0.00012 0.00003 -0.00012 0.00003 0.00011 -0.00009 0.00017 -0.00003 0.00013 0.00012 0.00002 0.00001 -0.00011 -0.00007 0.00000 0.00004 -0.00003 0.00017 -0.00019 0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 0.00004 -0.00007 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00006 -0.00004 2.67882 2.79988 2.67748 2.79960 2.66065 2.76444 2.80619 2.79593 1.94234 2.91373 2.96958 2.09305 2.69071 2.67811 2.88370 2.67805 2.92434 2.09843 2.09351 2.08849 2.09174 2.87168 2.08837 2.09271 2.65888 2.07231 2.65945 2.07166 2.68666 2.67665 2.69323 2.66077 2.07407 2.67215 2.06797 2.67668 2.06822 2.67722 2.06831 2.08835 2.09154 2.08023 2.08820 2.09163 2.08026 2.09378 2.07907 2.09376 1.99464 1.99762 2.04779 1.98856 1.95576 1.95414 1.97965 1.92304 1.86875 1.93909 1.88741 1.86023 2.12312 2.08402 2.07602 2.11394 2.07866 2.09010 1.94254 1.90871 1.92171 1.90167 1.93001 1.85702 1.96345 1.89768 1.88925 1.93141 1.91132 1.86780 1.98214 1.89125 1.87988 1.91148 1.93657 1.85780 2.12551 2.10745 2.05022 2.12434 2.10290 2.05588 2.10427 2.12338 2.05542 2.06968 2.13168 2.08099 2.06926 2.13280 2.08026 2.12153 2.08443 2.07721 2.12227 2.07011 2.09048 2.08899 2.12276 2.07142 2.08546 2.08375 2.11397 2.01344 2.17703 2.09271 1.93689 1.92123 1.84090 1.91559 1.93022 1.91791 1.93752 1.92110 1.84055 1.91583 1.93024 1.91748 1.94537 1.83600 1.94496 1.91335 1.90919 1.91367 2.04440 -1.14135 1.00997 -1.11419 3.10092 2.05447 -1.13232 0.99971 -1.12508 3.09081 -3.13522 0.00216 -1.07416 3.13670 1.06421 0.71127 -1.47493 2.79188 -1.53003 2.56695 0.55057 -1.05717 3.08039 1.05716 1.18496 -0.96066 -2.98389 -0.19962 2.94890 1.97795 -1.15671 -2.26950 0.87902 -1.24734 2.90778 0.90455 2.82672 0.69865 -1.30458 0.77440 -1.35368 2.92628 0.02387 3.13174 -3.12462 -0.01675 3.14086 -0.00140 0.00602 -3.13625 -0.32817 1.77385 -2.47478 2.84736 -1.33380 0.70075 0.00018 -3.12943 3.10852 -0.02109 0.82789 2.95448 -1.27377 -1.27828 0.84831 2.90325 2.96974 -1.18686 0.86807 -1.85516 1.26964 0.26163 -2.89676 2.30749 -0.85089 3.11998 0.02124 -0.02096 -3.11970 3.12488 0.02709 -0.02839 -3.12618 3.12451 -0.02276 -0.00093 3.13498 -3.12493 -0.01076 0.00032 3.11449 0.05256 -3.13450 -3.13347 -0.03734 0.00169 3.13707 -3.13424 0.00113 -0.00048 -3.13934 -3.11433 0.02998 3.13578 -0.00182 0.00021 -3.13738 -3.13598 0.00122 0.00284 3.14004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000008 0.004092 0.000775 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.160929e-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 R47 R48 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 16 16 17 17 18 18 19 19 21 21 21 22 22 22 23 23 23 14 21 15 22 20 23 5 9 31 6 10 24 7 11 8 12 9 25 26 27 28 13 29 30 14 32 15 33 16 17 15 18 34 19 35 20 36 20 37 38 39 40 41 42 43 44 45 46 1.4176 1.4815 1.4169 1.4814 1.408 1.4629 1.4849 1.4795 1.0278 1.5419 1.5715 1.1076 1.4238 1.4172 1.526 1.4172 1.5475 1.1104 1.1078 1.1052 1.1069 1.5195 1.1051 1.1074 1.407 1.0966 1.4073 1.0963 1.4217 1.4164 1.4252 1.408 1.0976 1.414 1.0943 1.4164 1.0944 1.4167 1.0945 1.1051 1.1068 1.1008 1.105 1.1069 1.1008 1.108 1.1002 1.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 15 20 5 5 9 4 4 4 6 6 10 5 5 7 6 6 8 7 7 7 9 9 25 4 4 4 8 8 27 5 5 5 13 13 29 6 6 14 7 7 15 10 10 16 1 1 11 2 2 12 13 13 18 13 13 19 16 16 20 17 17 20 3 3 18 1 1 1 38 38 39 2 2 2 41 41 42 3 3 3 44 44 45 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 22 23 9 31 31 6 10 24 10 24 24 7 11 11 8 12 12 9 25 26 25 26 26 8 27 28 27 28 28 13 29 30 29 30 30 14 32 32 15 33 33 16 17 17 11 15 15 12 14 14 18 34 34 19 35 35 20 36 36 20 37 37 18 19 19 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 114.2824 114.459 117.3267 113.9396 112.062 111.9701 113.4253 110.1894 107.0756 111.0956 108.1409 106.5784 121.6434 119.4079 118.9475 121.1206 119.0981 119.7531 111.2971 109.3604 110.1077 108.9578 110.5841 106.3985 112.4943 108.7297 108.2463 110.6638 109.5086 107.0194 113.5657 108.3502 107.7135 109.5209 110.9649 106.4442 121.7824 120.7521 117.4655 121.7165 120.4904 117.7897 120.5653 121.6633 117.7646 118.5813 122.1385 119.233 118.5556 122.2052 119.1889 121.556 119.427 119.0162 121.5998 118.6076 119.774 119.6879 121.6301 118.6811 119.4854 119.3978 121.1167 115.3588 124.7345 119.9063 110.9758 110.081 105.482 109.7538 110.5893 109.8859 111.0155 110.072 105.4614 109.7659 110.5917 109.8593 111.461 105.194 111.4379 109.6301 109.3835 109.6488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 14 14 14 22 22 15 15 15 23 23 20 20 20 9 9 9 31 31 31 5 5 5 31 31 31 4 4 10 10 24 24 4 4 4 6 6 6 24 24 24 5 5 11 11 5 5 7 7 6 6 6 12 12 12 6 6 8 8 7 7 7 25 25 25 26 26 26 5 5 29 29 30 30 6 6 32 32 7 7 33 33 10 10 17 17 10 10 16 16 1 1 11 11 13 13 34 34 13 13 35 35 16 16 36 36 17 17 37 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 14 14 21 21 21 15 15 22 22 22 20 20 23 23 23 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 11 15 38 39 40 12 14 41 42 43 18 19 44 45 46 6 10 24 6 10 24 8 27 28 8 27 28 7 11 7 11 7 11 13 29 30 13 29 30 13 29 30 8 12 8 12 14 32 14 32 9 25 26 9 25 26 15 33 15 33 4 27 28 4 27 28 4 27 28 16 17 16 17 16 17 1 15 1 15 2 14 2 14 18 34 18 34 19 35 19 35 2 12 2 12 20 36 20 36 20 37 20 37 3 19 3 19 3 18 3 117.1489 -65.3723 57.8174 -63.8877 177.6189 117.722 -64.879 57.2258 -64.515 177.0392 -179.6178 0.1394 -61.56 179.7014 60.9526 40.7525 -84.5051 159.9653 -87.6813 147.0612 31.5315 -60.5741 176.4898 60.5641 67.9064 -55.0296 -170.9554 -11.4404 168.9631 113.3298 -66.2667 -130.041 50.3626 -71.4668 166.6116 51.838 161.959 40.0374 -74.7362 44.3755 -77.5462 167.6802 1.3798 179.4448 -179.022 -0.9569 179.9529 -0.0856 0.3455 -179.693 -18.8176 101.6173 -141.8121 163.1299 -76.4352 40.1353 0.0045 -179.3054 178.0965 -1.2134 47.4428 169.2874 -72.9707 -73.2291 48.6155 166.3575 170.1638 -67.9916 49.7503 -106.2394 72.7917 15.0292 -165.9396 132.2538 -48.715 178.7688 1.2153 -1.1938 -178.7474 179.036 1.557 -1.6363 -179.1153 179.0135 -1.3111 -0.0546 179.6208 -179.0393 -0.6124 0.0179 178.4448 3.0135 -179.6035 -179.5236 -2.1406 0.0981 179.7419 -179.5786 0.0652 -0.0254 -179.8735 -178.4342 1.7176 179.6661 -0.1037 0.0118 -179.758 -179.679 0.0679 0.1665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.2081999999998 AuxInfo=1/0/N:23,22,21,16,17,18,19,8,9,10,12,11,13,7,20,6,5,15,14,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:46OOONCC3C3CCCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4s8;s5;s6;s7;s10;s1s11;s2s12s14;s13;s13;s16;s17;s3s18s19;s1;s2;s3;s5;s8;s8;s9;s9;s10;s10;s4;s11;s12;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.776617 0.000000 10.685345 11.966670 0.000000 6.139139 6.433011 6.165875 0.000000 4.911299 5.686184 6.363465 1.475251 0.000000 3.668411 4.168694 7.849512 2.506897 1.517564 0.000000 4.162165 3.664904 8.737886 2.859652 2.543313 1.406933 0.000000 5.667703 4.894777 8.462658 2.464676 2.949524 2.529941 1.506398 0.000000 6.429530 6.156441 7.031544 1.463915 2.434282 2.845622 2.523087 1.527491 0.000000 5.375130 6.400014 5.641901 2.468801 1.533299 2.522406 3.530245 3.913197 3.119145 0.000000 2.381137 3.662393 8.528272 3.792320 2.530769 1.403648 2.423928 3.810685 4.241926 3.174328 0.000000 3.660488 2.380524 10.092417 4.253367 3.826762 2.429256 1.401783 2.515011 3.813254 4.709282 2.786771 0.000000 6.735851 7.870932 4.140438 2.893460 2.506802 3.853430 4.821493 4.906966 3.752270 1.501462 4.531363 6.096234 0.000000 1.361847 2.392524 9.906623 4.925824 3.818168 2.431201 2.800364 4.305951 5.109553 4.445804 1.394866 2.412949 5.865651 0.000000 2.391188 1.362490 10.615487 5.110452 4.323717 2.806263 2.426755 3.800917 4.937816 5.080309 2.413772 1.394182 6.535494 1.392154 0.000000 7.066890 8.597628 3.658250 3.888745 3.324163 4.642210 5.805392 6.054240 4.980470 2.499917 5.029148 7.025037 1.389735 6.396969 7.275920 0.000000 7.862217 8.667541 3.658665 3.104115 3.323626 4.673752 5.347032 5.045292 3.642058 2.499780 5.592293 6.680076 1.389735 6.871650 7.340750 2.415927 0.000000 8.438629 9.968986 2.386271 4.816484 4.545735 5.949286 7.048502 7.124413 5.899683 3.781660 6.400522 8.320715 2.407059 7.777046 8.637266 1.394909 2.789618 0.000000 9.114920 10.029173 2.387189 4.208291 4.545168 5.973756 6.675840 6.289315 4.823233 3.781498 6.851727 8.031401 2.407049 8.171807 8.691776 2.789769 1.394741 2.415988 0.000000 9.369215 10.616701 1.360936 4.948956 5.046612 6.516315 7.423877 7.225524 5.833998 4.280965 7.196835 8.764191 2.779503 8.568085 9.268617 2.416122 2.415887 1.394957 1.394869 0.000000 1.426049 3.403116 11.016842 6.920588 5.617036 4.468926 4.974303 6.452641 7.115027 5.718251 3.219558 4.464350 7.076771 2.377582 3.229928 7.397128 8.202435 8.764873 9.454309 9.703501 0.000000 3.403924 1.426471 12.803036 7.115051 6.460337 4.979064 4.463888 5.588995 6.934746 7.382929 4.463694 3.215149 8.798074 3.231906 2.378786 9.445062 9.617322 10.790965 10.941860 11.476210 4.276656 0.000000 11.659743 12.701242 1.426693 6.672024 7.112700 8.593011 9.312862 8.827321 7.325021 6.418833 9.423335 10.689128 4.955948 10.779026 11.353506 4.793266 4.103951 3.670511 2.709441 2.378067 11.995660 13.563053 0.000000 4.969172 6.099142 6.220975 2.063806 1.099199 2.117921 3.292258 3.791444 3.330041 2.148309 2.707633 4.459422 2.732809 4.050108 4.761933 3.091217 3.731188 4.262310 4.746764 4.965442 5.787772 6.712153 7.115266 0.000000 6.070471 5.160389 8.901740 2.813947 3.493595 3.107657 2.121651 1.097416 2.159094 4.693819 4.314172 2.891118 5.571117 4.737727 4.162276 6.618622 5.695809 7.624620 6.838663 7.721091 7.025666 5.586031 9.250082 4.108761 0.000000 6.140611 4.971160 9.121043 3.395025 3.867258 3.344818 2.144223 1.096570 2.148647 4.583524 4.513997 2.706897 5.598146 4.800730 4.065478 6.837475 5.595669 7.893515 6.845807 7.897137 6.785757 5.748627 9.377999 4.796118 1.772037 0.000000 7.467266 7.024652 7.100269 2.095086 3.375670 3.891078 3.451484 2.154436 1.095737 4.024366 5.294318 4.646662 4.368416 6.133896 5.865803 5.578529 3.952002 6.305767 4.925301 6.027582 8.189505 7.717526 7.204981 4.139995 2.410687 2.535023 0.000000 6.553755 6.350721 6.832031 2.119331 2.700393 3.125698 2.904360 2.167089 1.095682 2.820714 4.417657 4.107974 3.470344 5.279593 5.153054 4.819961 3.243785 5.743357 4.502744 5.613176 7.028839 7.307677 7.082398 3.730754 3.058169 2.406861 1.751599 0.000000 4.807485 6.233168 6.084975 3.422282 2.175642 2.751101 3.939277 4.647150 4.089962 1.098595 2.882383 4.908382 2.126825 4.108411 4.976292 2.621327 3.337160 3.988584 4.491531 4.749837 4.992899 7.246668 7.007091 2.493398 5.433366 5.294522 5.057657 3.778035 0.000000 5.613174 6.290944 6.102580 2.812775 2.191540 2.791928 3.443154 3.689949 2.920741 1.098277 3.545613 4.544481 2.140041 4.616986 5.035094 3.338877 2.650364 4.498633 4.014175 4.766676 5.806721 7.401674 6.702894 3.077927 4.635841 4.118050 3.819660 2.273732 1.736586 0.000000 6.277168 6.488469 6.650778 1.020657 2.045408 2.815359 3.054471 2.627433 2.033606 3.327127 4.025947 4.350119 3.698137 5.078288 5.210179 4.484764 3.944110 5.338279 4.892599 5.514452 7.228470 6.974169 7.166783 2.231433 2.561789 3.657433 2.393541 2.952740 4.167135 3.780713 0.000000 2.611142 4.538929 8.108471 4.149907 2.730584 2.162382 3.412010 4.689007 4.861816 3.104713 1.087813 3.874539 4.284172 2.149902 3.395786 4.495425 5.514004 5.853603 6.667729 6.811054 3.286191 5.273249 9.125551 2.586165 5.183887 5.453592 5.903803 4.985333 2.533455 3.703058 4.407415 0.000000 4.538985 2.613450 10.842271 4.877312 4.701446 3.415239 2.160378 2.714531 4.178315 5.583612 3.874432 1.087713 6.924291 3.396398 2.151423 7.938683 7.358465 9.195753 8.699572 9.533748 5.279380 3.278266 11.337860 5.386291 2.928762 2.547722 4.832062 4.487151 5.875767 5.301086 4.920355 4.962167 0.000000 6.431957 8.241555 4.531005 4.288192 3.403438 4.511167 5.814126 6.313087 5.450615 2.717438 4.600696 6.914508 2.160188 5.931786 6.963896 1.086422 3.404614 2.147822 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AuxInfo=1/0/N:23,22,21,16,17,18,19,8,9,10,12,11,13,7,20,6,5,15,14,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:46OOONCC3C3CCCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4s8;s5;s6;s7;s10;s1s11;s2s12s14;s13;s13;s16;s17;s3s18s19;s1;s2;s3;s5;s8;s8;s9;s9;s10;s10;s4;s11;s12;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.935145 0.000000 10.359968 12.113076 0.000000 6.236817 6.553980 6.709580 0.000000 4.980632 5.807677 6.563950 1.484888 0.000000 3.743995 4.265911 8.006199 2.530372 1.541901 0.000000 4.264624 3.742877 9.122351 2.894500 2.590057 1.423850 0.000000 5.790268 4.971160 9.149162 2.517064 3.021631 2.569403 1.525961 0.000000 6.527373 6.240570 7.839814 1.479519 2.485311 2.865672 2.537444 1.547488 0.000000 5.398972 6.536984 5.777096 2.507007 1.571472 2.567337 3.629713 4.057964 3.244410 0.000000 2.428510 3.756487 8.413245 3.831532 2.555732 1.417177 2.447252 3.858116 4.272371 3.174221 0.000000 3.756561 2.427840 10.411020 4.306716 3.878800 2.449135 1.417162 2.546229 3.844355 4.803359 2.799026 0.000000 6.600716 7.986418 4.258434 3.145184 2.586105 3.910786 5.009717 5.246448 4.153794 1.519548 4.442754 6.249469 0.000000 1.417606 2.488231 9.793339 4.991193 3.866133 2.467476 2.847834 4.373442 5.161477 4.473222 1.406994 2.442945 5.806095 0.000000 2.488044 1.416906 10.728610 5.183767 4.391290 2.849814 2.466933 3.853747 4.989465 5.166370 2.443239 1.407292 6.603537 1.425204 0.000000 6.748683 8.585495 3.688984 4.389025 3.577869 4.740017 6.010638 6.466460 5.498056 2.554905 4.897518 7.133411 1.421729 6.226107 7.246936 0.000000 7.847227 8.961419 3.768188 3.203255 3.295534 4.765976 5.639229 5.494666 4.133881 2.564150 5.563950 6.989891 1.416415 6.928311 7.561339 2.429758 0.000000 8.055663 9.964548 2.386859 5.370715 4.784143 6.056723 7.305497 7.637404 6.539760 3.857864 6.246785 8.477246 2.469607 7.583979 8.619206 1.407995 2.818909 0.000000 9.009256 10.298832 2.502538 4.450239 4.580174 6.082725 7.005897 6.831839 5.437335 3.869113 6.791869 8.361434 2.470736 8.180855 8.893216 2.820140 1.414008 2.452427 0.000000 9.099304 10.750328 1.408008 5.396868 5.196293 6.632838 7.739244 7.796912 6.515365 4.373016 7.081957 9.024654 2.853621 8.466162 9.362584 2.442180 2.445100 1.416439 1.416718 0.000000 1.481538 3.125030 11.145720 7.209190 5.956885 4.708135 5.081294 6.570615 7.318716 6.098118 3.487539 4.406187 7.345156 2.435557 3.110984 7.467901 8.625966 8.792718 9.809197 9.881311 0.000000 3.119542 1.481406 12.780382 7.366275 6.582333 5.085295 4.711691 5.945212 7.234426 7.454047 4.407614 3.493296 8.815098 3.110482 2.437282 9.290419 9.824872 10.621581 11.101862 11.462989 3.517230 0.000000 11.510675 13.057789 1.462907 7.207651 7.342438 8.850545 9.837742 9.650320 8.240001 6.650796 9.429568 11.189290 5.156966 10.828734 11.652442 4.893202 4.303000 3.724252 2.889959 2.452290 12.325471 13.766260 0.000000 5.049021 6.233021 6.202808 2.097019 1.107590 2.160479 3.339972 3.857759 3.383785 2.165532 2.764786 4.512649 2.679230 4.117299 4.836558 3.336079 3.433868 4.422127 4.501801 4.914131 6.186446 6.792053 7.052110 0.000000 6.229924 5.273073 9.573981 2.874915 3.559053 3.164568 2.164510 1.110437 2.178141 4.827203 4.390234 2.958543 5.886440 4.842918 4.248681 7.073022 6.039959 8.172356 7.293378 8.270582 7.148674 6.034536 10.012706 4.164339 0.000000 6.263829 5.016494 9.950932 3.464534 3.967056 3.397850 2.172141 1.107833 2.197154 4.773299 4.565819 2.729751 6.012316 4.863540 4.106900 7.269337 6.219187 8.458418 7.571815 8.592103 6.846228 6.126915 10.408501 4.886518 1.776221 0.000000 7.589768 7.135663 8.079388 2.111979 3.422200 3.927548 3.491198 2.196163 1.105166 4.134334 5.342949 4.709947 4.797058 6.210920 5.945545 6.179636 4.460577 7.072657 5.622830 6.836571 8.396396 8.101493 8.287632 4.189013 2.453200 2.599216 0.000000 6.591716 6.388211 7.694834 2.107066 2.728162 3.103944 2.889427 2.182657 1.106899 2.931842 4.394024 4.103362 3.901505 5.273971 5.160515 5.269763 3.927254 6.344581 5.277112 6.348600 7.195268 7.528398 8.123879 3.769855 3.083815 2.467067 1.778406 0.000000 4.659945 6.139740 6.210086 3.435201 2.187297 2.642267 3.837201 4.609401 4.085170 1.105110 2.731769 4.770035 2.156978 3.942170 4.837709 2.634781 3.450174 4.037232 4.620639 4.851208 5.245498 7.029206 7.245039 2.596907 5.417642 5.268022 5.067306 3.725691 0.000000 5.849868 6.598381 6.283424 2.664387 2.180565 2.907148 3.600202 3.795415 2.893458 1.107412 3.692251 4.752300 2.177053 4.823572 5.284527 3.351635 2.819477 4.557424 4.183114 4.890638 6.372203 7.681479 7.019218 3.062013 4.712868 4.295545 3.737057 2.237278 1.772147 0.000000 6.556170 6.820752 6.967781 1.027820 2.099479 2.994988 3.271285 2.821353 2.093617 3.356333 4.225863 4.604682 3.808030 5.333329 5.485546 4.919151 3.762057 5.779632 4.828262 5.742056 7.665858 7.468456 7.400074 2.265450 2.771664 3.847513 2.405002 2.979873 4.221764 3.663440 0.000000 2.605285 4.629850 7.795368 4.205835 2.764230 2.190955 3.449958 4.755794 4.913181 3.073883 1.096624 3.895273 4.087004 2.146036 3.423305 4.237072 5.345236 5.542939 6.442247 6.523554 3.657720 5.128187 8.917235 2.664062 5.276655 5.525648 5.968939 4.980303 2.423318 3.822771 4.591080 0.000000 4.632997 2.610387 11.302299 4.953204 4.773569 3.449262 2.187861 2.757116 4.230287 5.708665 3.895051 1.096273 7.148567 3.425197 2.149618 8.116439 7.773381 9.446184 9.156112 9.913576 5.133489 3.668303 12.004708 5.453783 3.007328 2.571983 4.921304 4.511363 5.754694 5.526166 5.195030 4.991058 0.000000 6.008105 8.099339 4.551060 4.843281 3.742755 4.607176 5.960798 6.661852 5.908719 2.756441 4.446647 6.924371 2.181573 5.677198 6.828987 1.097555 3.427753 2.164773 3.917643 3.431763 6.666172 8.742420 5.852738 3.457675 7.298661 7.454215 6.721618 5.670140 2.384010 3.627282 5.381389 3.628857 7.961081 0.000000 8.025868 8.777545 4.669279 2.687878 3.220765 4.631866 5.252006 4.840861 3.365596 2.758193 5.654942 6.638178 2.165200 6.960002 7.392874 3.419944 1.094322 3.912993 2.175719 3.436950 8.800788 9.707775 4.963294 3.594454 5.369235 5.487628 3.522365 3.169953 3.802782 2.696560 3.287418 5.647343 7.305803 4.330469 0.000000 8.415275 10.551819 2.563807 6.359600 5.655129 6.826255 8.139717 8.586079 7.558989 4.743891 6.832781 9.239508 3.467715 8.112124 9.249444 2.190101 3.913188 1.094448 3.435191 2.166131 9.116319 11.129300 4.023115 5.195110 9.111735 9.422496 8.129349 7.367948 4.736657 5.489686 6.727737 6.006603 10.247131 2.514492 5.007281 0.000000 9.954785 11.072852 2.793266 4.913508 5.319924 6.837039 7.626096 7.251575 5.777175 4.735146 7.671189 9.017017 3.452539 9.052127 9.665814 3.914483 2.171795 3.451785 1.094493 2.192633 10.770451 11.898797 2.587312 5.291375 7.644661 7.940908 5.755239 5.652080 5.578863 4.906310 5.205881 7.403431 9.734818 5.012012 2.494845 4.346824 0.000000 2.142056 2.433777 11.929660 7.492866 6.378819 4.994200 5.056519 6.477659 7.399014 6.618360 3.965296 4.126990 7.971265 2.714086 2.844894 8.247128 9.177899 9.609405 10.431648 10.623174 1.105106 2.964522 13.050088 6.728512 7.034263 6.597885 8.435759 7.279805 5.863736 6.753859 7.945519 4.387411 4.650760 7.521246 9.233626 10.009074 11.344233 0.000000 2.132133 3.781363 10.563546 6.989032 5.703375 4.603619 5.089224 6.520508 7.085895 5.570954 3.460329 4.618700 6.786386 2.746567 3.522050 6.883965 8.084237 8.207351 9.251096 9.303295 1.106804 4.452031 11.749294 6.022551 7.237856 6.767754 8.178652 6.809780 4.643975 5.768850 7.570486 3.522139 5.397298 6.075759 8.294903 8.530751 10.222652 1.809161 0.000000 2.068195 3.926597 11.672774 8.125047 6.816030 5.635839 6.094787 7.602357 8.332658 6.929058 4.324135 5.417344 8.073962 3.331117 4.069792 8.035726 9.403668 9.297146 10.517328 10.467644 1.100813 3.978168 12.915128 6.922316 8.131714 7.916755 9.414762 8.231144 6.015374 7.288245 8.537478 4.303687 6.129099 7.145540 9.662249 9.505899 11.514554 1.813468 1.807115 0.000000 2.425178 2.142371 12.381256 7.433864 6.480918 5.055684 4.992953 6.359089 7.504408 7.281216 4.124472 3.967188 8.559584 2.841116 2.712955 8.874228 9.661476 10.171333 10.876520 11.105990 2.963445 1.105024 13.443050 6.553080 6.489389 6.683790 8.435539 7.782371 6.749490 7.640290 7.535750 4.640398 4.393925 8.236183 9.666949 10.587629 11.733851 2.711966 3.996211 3.227409 0.000000 3.780142 2.131940 12.816101 7.161652 6.536077 5.101498 4.615353 5.694919 7.043424 7.601714 4.628196 3.473650 8.919343 3.527546 2.753687 9.463613 9.828729 10.757035 11.088060 11.511462 4.454765 1.106850 13.733975 6.686132 5.583774 5.933198 7.819726 7.489566 7.314499 7.860961 7.122373 5.399620 3.536623 9.004268 9.652944 11.306657 11.827545 3.999621 5.351577 4.936185 1.809266 0.000000 3.917639 2.067821 13.818412 8.378550 7.615320 6.097708 5.639463 6.809168 8.149486 8.426428 5.416310 4.329625 9.816792 4.066902 3.331541 10.288144 10.836280 11.633064 12.130527 12.494235 3.973549 1.100829 14.814263 7.867576 6.906202 6.862299 8.994031 8.394856 7.966082 8.590454 8.504715 6.120963 4.316582 9.709853 10.700824 12.126161 12.928254 3.222714 4.929860 4.292219 1.813440 1.806872 0.000000 11.483857 12.900205 2.133959 6.822446 7.115484 8.649900 9.570324 9.286144 7.884093 6.648418 9.322727 10.948001 5.213443 10.729680 11.484905 5.128318 4.232305 4.097577 2.878970 2.779008 12.397828 13.563170 1.107985 6.777363 9.537926 10.078958 7.838496 7.902253 7.349315 7.044597 6.880802 8.878868 11.724894 6.129761 4.755700 4.525004 2.382407 13.085631 11.899362 13.018156 13.278599 13.443490 14.629747 0.000000 12.368328 14.030595 2.047958 8.266884 8.352827 9.848761 10.876447 10.725527 9.328391 7.649511 10.360192 12.215368 6.138940 11.754430 12.630585 5.719292 5.370544 4.434633 3.963545 3.331163 13.178767 14.700766 1.100180 8.001897 11.073062 11.497555 9.377818 9.217002 8.178351 8.052731 8.427657 9.786313 13.051595 6.598953 6.060277 4.493229 3.681127 13.944768 12.597708 13.716344 14.332199 14.676031 15.751582 1.804731 0.000000 11.735432 13.141351 2.133665 7.233540 7.452110 8.948547 9.851293 9.574857 8.104850 6.640954 9.605476 11.210726 5.201522 10.990554 11.742776 5.117660 4.221769 4.090605 2.872131 2.774334 12.465969 13.953154 1.107974 7.324556 10.007884 10.239288 8.100483 7.875010 7.277674 6.837415 7.532123 9.166163 11.979010 6.116822 4.755097 4.518291 2.378006 13.139099 11.827621 13.111303 13.690962 13.952291 14.978035 1.808343 1.804929 0.000000 0.5894462 0.0990813 0.0871301 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= 263 263 263 263 263 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 86457 LenC2= 13835 LenP2D= 43056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.20D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 262 263 263 263 263 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1016.47484130750 -1016.59021142486 -0.115370117361 -1016.78728079373 -0.197069368877 -1016.80748285478 -0.020202061045 -1016.82992728490 -0.022444430116 -1016.83124527599 -0.001317991096 -1016.83127498223 -0.000029706238 -1016.83128441116 -0.000009428931 -1016.83135238451 -0.000067973350 -1016.83135226273 0.000000121783 -1016.83135288546 -0.000000622727 -1016.83135300480 -0.000000119345 -1016.83135302467 -0.000000019870 -1016.83135302517 -0.000000000497 -1016.83135302519 -0.000000000025 -1016.83135302519 0.000000000004 -1016.83135303 16 1.013430045665e+03 -6.116038186452e+03 2.213480943047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.08200265e-01 -9.17932407e-01 1.51767393e-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 8 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 0.020929441 0.021695748 -0.029192583 0.026099548 0.006384812 0.031618141 -0.024700684 0.023019101 -0.016408523 -0.003375912 0.002608114 0.001558868 0.002965816 0.000237138 -0.007273614 -0.000812130 0.002560297 0.001040281 -0.000734765 -0.005243974 0.000633980 0.001572504 -0.003491566 0.007837668 0.000664801 -0.009674045 -0.001339058 -0.004703641 0.008320821 0.007149888 -0.008161696 -0.002808376 0.000692982 -0.004960073 -0.004216223 -0.000713251 0.026240518 -0.001254242 0.010811575 -0.019815336 -0.000452721 0.002023650 -0.008705769 -0.016553756 -0.003991629 -0.008930364 0.004859910 -0.005054700 -0.007838018 -0.001986401 0.001649082 -0.003539801 0.015679324 -0.010165222 0.010067683 -0.016240191 0.010762200 0.008459655 -0.010839637 0.006568221 0.003641743 0.007954159 0.012793255 0.009610447 0.000204133 -0.011654849 -0.018862425 -0.003716155 -0.001057084 -0.004043644 0.005687080 -0.003233718 0.000491467 -0.006613670 -0.005479059 0.005328998 -0.005708512 0.003560842 -0.004448941 -0.005523641 -0.001085160 -0.001736308 0.005160504 0.004360455 0.005744640 0.004009018 -0.002652945 0.003771818 -0.006159204 0.002499442 -0.002821132 -0.003451594 -0.010059969 -0.000998581 0.006083451 -0.001567218 0.004283098 -0.003890268 0.001893968 0.004514194 0.004770869 -0.001226959 0.004386487 -0.003776455 0.001968316 -0.005557805 0.003224740 -0.002405424 -0.007077112 -0.001881793 -0.000112125 0.003189733 -0.003786479 0.007714596 -0.008191108 0.002420072 0.005626512 0.002812121 0.003622359 -0.003724230 -0.001076874 0.005003656 -0.007623580 -0.001330032 -0.008150096 -0.006234657 0.004173115 0.000496221 0.004119843 0.004176407 -0.008455329 0.000803660 -0.003750667 0.004577637 -0.003129248 0.003048585 -0.004704834 0.007697378 0.031618141 0.008764810 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1016.85977204256 -1016.85982230696 -0.000050264395 -1016.86015153584 -0.000329228881 -1016.86015110544 0.000000430400 -1016.86015236921 -0.000001263774 -1016.86015240316 -0.000000033947 -1016.86015245991 -0.000000056749 -1016.86015246127 -0.000000001362 -1016.86015246150 -0.000000000226 -1016.86015246153 -0.000000000030 -1016.86015246 10 1.011785645261e+03 -6.040153328555e+03 2.176631414271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.782217 -18.777641 -18.777248 -13.980600 -9.955221 -9.954835 -9.951950 -9.943919 -9.937689 -9.937359 -9.932862 -9.921684 -9.912473 -9.908165 -9.900996 -9.900539 -9.899321 -9.895781 -9.894648 -9.894605 -9.891127 -9.890977 -9.889807 -0.959141 -0.956899 -0.939463 -0.833609 -0.772303 -0.764774 -0.714363 -0.696296 -0.683415 -0.667493 -0.664481 -0.641786 -0.626411 -0.619614 -0.598492 -0.565539 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22.517039 22.519003 22.533621 22.540071 22.551320 22.579633 22.590840 22.609666 22.634052 22.662270 22.691173 22.710722 22.718328 22.729221 22.734462 22.800944 22.814479 31.518345 41.555977 41.568606 41.569503 29.116599 29.117587 29.117599 22.048871 15.955571 15.955258 15.957236 15.958410 15.958547 15.958524 15.958785 15.958588 15.954766 15.953838 15.952947 15.953116 15.956316 15.955405 15.954139 15.955549 15.954601 15.955792 15.954419 2.435081 2.538158 2.617902 1.656837 1.600664 1.524864 1.472898 1.679186 1.669700 1.605204 1.617708 1.583580 1.622750 1.625379 1.686464 1.569801 1.544145 1.460256 1.450377 1.542405 1.507820 1.401914 1.428242 1.413849 1.402241 1.396018 1.337757 1.207311 1.368663 1.150935 1.341459 1.225804 1.184011 1.238020 1.280103 1.318972 1.198336 1.322232 1.192470 1.249994 1.319422 1.278337 1.357474 1.256161 1.246224 1.279905 1.428265 1.615804 1.662548 1.496505 1.486643 1.818733 1.947170 1.580452 1.962108 1.718558 1.132526 1.909449 1.695927 1.677987 1.790649 1.437344 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2.487564 2.510213 2.491720 2.356577 2.381845 2.699270 2.572023 2.687826 2.791998 2.832910 2.918716 2.753894 2.874454 2.787005 2.944864 2.774155 2.721351 2.718812 2.806492 2.908471 2.909096 2.964967 2.946342 2.816907 2.550433 3.014746 2.818148 2.728237 2.686695 2.833982 2.882767 2.867603 2.779294 2.730086 2.817747 2.662677 2.708085 2.783150 2.816865 2.815829 2.742944 2.658226 2.687956 3.007651 2.810705 2.713809 2.768968 2.928834 2.803331 2.830924 2.944632 2.942561 3.130077 3.565027 5.411576 5.407723 5.379075 57.409658 57.405713 57.391576 57.391008 57.406342 57.402108 57.410221 57.406389 57.408618 57.405937 57.406476 57.392086 57.394922 57.386114 57.397480 57.397717 57.398354 57.382697 57.387856 80.072034 105.842635 105.841276 105.840340 1.011785645261D+03 PT6234.300S Wed Sep 6 10:52:46 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O N C C C C C C C C C C C C C C C C C C C H H 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13234 0.85941 0.94060 0.91717 1.27187 1.04606 1.10623 0.40515 0.26448 0.35936 1.13234 0.85941 0.94064 0.91633 0.99050 1.34138 1.09269 0.22125 0.46349 0.34322 1.13233 0.85936 0.94507 0.90183 0.97718 1.15038 1.30089 0.17940 0.35027 0.47363 1.15934 0.83102 0.83163 0.75178 1.19843 0.89664 0.95213 0.47754 0.07639 0.11673 1.17438 0.81397 0.72565 0.65719 0.86376 0.80357 0.91696 0.06907 0.03975 0.21254 1.17438 0.81380 0.74877 0.44877 0.90046 0.90578 0.78025 -0.16151 -0.16244 0.19050 1.17438 0.81386 0.74883 0.44376 0.91061 0.89465 0.77930 -0.19414 -0.10395 0.19655 1.17425 0.81416 0.72170 0.65276 0.88281 0.87860 0.91807 0.10738 0.15838 0.23014 1.17431 0.81424 0.72741 0.65053 0.85583 0.89769 0.87893 0.10866 0.21169 0.17332 1.17427 0.81403 0.72109 0.71215 0.87136 0.91527 0.88363 0.10738 0.25989 0.17029 1.17433 0.81394 0.74530 0.57939 0.91062 0.93208 0.79134 0.18716 0.16997 0.25607 1.17434 0.81394 0.74592 0.58208 0.92697 0.91176 0.79213 0.12413 0.21222 0.25675 1.17438 0.81399 0.75308 0.39511 0.89444 0.90521 0.78718 -0.14495 -0.26796 0.17848 1.17441 0.81389 0.76159 0.36287 0.92667 0.77880 0.83720 -0.04227 -0.00300 0.20259 1.17441 0.81390 0.76280 0.36051 0.76023 0.94019 0.84147 -0.02231 -0.02124 0.19805 1.17441 0.81403 0.75114 0.55695 0.91678 0.91781 0.77236 0.14549 0.13657 0.24708 1.17440 0.81396 0.75298 0.56509 0.90586 0.93732 0.76376 0.01582 0.18798 0.24125 1.17434 0.81411 0.74863 0.53993 0.90885 0.92041 0.79894 0.05239 0.15148 0.24517 1.17432 0.81411 0.74485 0.53221 0.92550 0.90238 0.80957 0.08791 0.09677 0.27726 1.17448 0.81404 0.77566 0.32567 0.76863 0.94585 0.81127 -0.04962 -0.06749 0.18782 1.17438 0.81431 0.74638 0.69589 0.91727 0.91479 0.79359 0.18078 0.17329 0.11993 1.17438 0.81431 0.74643 0.69570 0.89743 0.95641 0.77197 0.17049 0.19527 0.10851 1.17435 0.81432 0.74799 0.68473 0.83158 0.83960 0.96362 0.15064 0.13852 0.19270 0.51572 0.23834 0.51152 0.26787 0.51147 0.27050 0.51650 0.25566 0.51591 0.26495 0.51594 0.25350 0.51292 0.26067 0.50585 0.23293 0.51211 0.23013 0.51194 0.23294 0.51695 0.25515 0.51342 0.22866 0.51225 0.24300 0.51633 0.24927 0.50967 0.23727 0.51277 0.26604 0.51422 0.25762 0.50949 0.23646 0.51284 0.26656 0.51425 0.25775 0.51194 0.26963 0.51343 0.24462 0.51185 0.26944 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 O 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 -0.302665 -0.301252 -0.270350 -0.291639 -0.276856 0.361241 0.336155 -0.538245 -0.492608 -0.629378 -0.560203 -0.540231 0.511047 0.187245 0.191988 -0.432622 -0.358406 -0.354252 -0.364880 0.313700 -0.530609 -0.530895 -0.538051 0.245936 0.220616 0.218025 0.227835 0.219139 0.230558 0.226414 0.261221 0.257765 0.255117 0.227897 0.257922 0.244753 0.234398 0.253064 0.221195 0.228161 0.254046 0.220600 0.228003 0.218433 0.241952 0.218716 0.00000 3.12364251e-01 -8.72486318e-01 -1.25857138e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7940 -2.2176 -0.3199 2.3771 -119.8212 -125.2320 -138.0399 13.2481 -2.1098 3.4465 7.8765 2.4657 -10.3422 13.2481 -2.1098 3.4465 -66.7129 5.7033 -16.3579 32.1370 -31.7351 -42.4125 11.7290 -4.4993 5.7643 12.8393 -10893.9568 -2051.6493 -392.9143 729.3267 -168.6895 84.1326 91.0781 34.2185 78.4825 -2485.6595 -2278.9214 -428.8359 79.7462 66.3770 33.1434 0 -1016.8601525 8.235E-9 1.679E-5 5.8559818,1.8331731,-7.6891549,9.8496321,-1.5686167,2.5623653 C01 [X(C19H23N1O3)] 0.3123643 -0.8724863 -0.1258571 @ -0.000015238 -0.000055292 -0.000028102 -0.000051752 0.000002575 0.000023648 0.000022494 -0.000034101 0.000024697 -0.000020824 -0.000023793 0.000015928 0.000014118 0.000047604 0.000014284 -0.000022582 -0.000008216 -0.000001441 0.000024762 -0.000002081 0.000000839 -0.000000731 -0.000010715 0.000001492 -0.000001589 0.000011346 -0.000007751 0.000044293 -0.000013886 -0.000014682 -0.000008325 -0.000001249 -0.000003430 -0.000015149 -0.000016476 -0.000003501 -0.000034422 0.000019274 -0.000004837 0.000021781 0.000048480 -0.000006590 0.000050840 0.000003104 0.000008465 0.000024498 -0.000001437 0.000006018 0.000019534 -0.000018812 0.000004030 -0.000015378 -0.000011783 -0.000002341 -0.000013586 0.000017634 -0.000006223 -0.000053318 0.000029640 -0.000019784 0.000023329 0.000025293 0.000034935 0.000023924 -0.000001585 -0.000039376 0.000032941 0.000020271 -0.000004710 0.000002098 -0.000005047 -0.000006904 -0.000002926 -0.000003107 0.000000552 -0.000000983 0.000000661 0.000005914 -0.000003692 -0.000007422 0.000002732 -0.000003235 -0.000000695 0.000005062 -0.000004793 0.000007414 0.000005742 -0.000005098 -0.000004455 -0.000000968 -0.000002265 -0.000002469 -0.000004912 -0.000002342 -0.000002412 0.000000463 -0.000002691 -0.000004952 0.000000962 -0.000001859 0.000003216 -0.000002829 0.000000081 -0.000001887 0.000002899 0.000006679 0.000008735 -0.000000791 0.000002640 -0.000007982 0.000005399 0.000002579 -0.000002379 0.000000464 0.000001279 -0.000007353 -0.000000408 -0.000006399 -0.000001578 -0.000008861 -0.000002008 0.000003112 -0.000000170 -0.000007044 -0.000000582 -0.000001700 -0.000001961 -0.000008830 0.000006068 -0.000003121 0.000002266 -0.000001583 -0.000009211 0.000003255 -0.000002621 -0.000005347 0.000006696 0.000003925 290.2081999999998 AuxInfo=1/0/N:23,22,21,16,17,18,19,8,9,10,12,11,13,7,20,6,5,15,14,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:46OOONCC3C3CCCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4s8;s5;s6;s7;s10;s1s11;s2s12s14;s13;s13;s16;s17;s3s18s19;s1;s2;s3;s5;s8;s8;s9;s9;s10;s10;s4;s11;s12;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000170524 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2081999999998 0 1 AuxInfo=1/0/N:23,22,21,16,17,18,19,8,9,10,12,11,13,7,20,6,5,15,14,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:46OOONCC3C3CCCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4s8;s5;s6;s7;s10;s1s11;s2s12s14;s13;s13;s16;s17;s3s18s19;s1;s2;s3;s5;s8;s8;s9;s9;s10;s10;s4;s11;s12;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30072.inp" -scrdir="/scratch/" chk=000170524-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 000170524 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 16 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000117 0.000035 0.111352 0.025460 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.758534e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1834.8761168894 276 644 276 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 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 0 290.2081999999998 AuxInfo=1/0/N:23,22,21,16,17,18,19,8,9,10,12,11,13,7,20,6,5,15,14,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:46OOONCC3C3CCCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4s8;s5;s6;s7;s10;s1s11;s2s12s14;s13;s13;s16;s17;s3s18s19;s1;s2;s3;s5;s8;s8;s9;s9;s10;s10;s4;s11;s12;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.935146 0.000000 10.359967 12.113076 0.000000 6.236817 6.553980 6.709581 0.000000 4.980633 5.807677 6.563950 1.484887 0.000000 3.743995 4.265912 8.006198 2.530372 1.541901 0.000000 4.264624 3.742877 9.122351 2.894499 2.590057 1.423850 0.000000 5.790268 4.971160 9.149162 2.517064 3.021631 2.569403 1.525961 0.000000 6.527374 6.240570 7.839815 1.479520 2.485311 2.865672 2.537444 1.547488 0.000000 5.398972 6.536984 5.777097 2.507007 1.571472 2.567337 3.629713 4.057964 3.244411 0.000000 2.428510 3.756488 8.413245 3.831532 2.555732 1.417177 2.447252 3.858116 4.272372 3.174220 0.000000 3.756562 2.427841 10.411020 4.306715 3.878800 2.449135 1.417162 2.546228 3.844355 4.803359 2.799026 0.000000 6.600716 7.986418 4.258434 3.145183 2.586104 3.910785 5.009716 5.246447 4.153794 1.519548 4.442753 6.249469 0.000000 1.417607 2.488232 9.793339 4.991193 3.866133 2.467476 2.847834 4.373442 5.161477 4.473221 1.406995 2.442945 5.806094 0.000000 2.488044 1.416907 10.728610 5.183766 4.391290 2.849814 2.466932 3.853747 4.989464 5.166369 2.443239 1.407292 6.603536 1.425204 0.000000 6.748683 8.585495 3.688984 4.389025 3.577869 4.740016 6.010638 6.466460 5.498056 2.554905 4.897518 7.133411 1.421730 6.226106 7.246936 0.000000 7.847226 8.961419 3.768189 3.203255 3.295533 4.765976 5.639229 5.494665 4.133881 2.564150 5.563949 6.989890 1.416414 6.928311 7.561338 2.429758 0.000000 8.055663 9.964549 2.386858 5.370715 4.784143 6.056723 7.305497 7.637403 6.539761 3.857864 6.246785 8.477246 2.469608 7.583979 8.619206 1.407995 2.818909 0.000000 9.009255 10.298832 2.502539 4.450239 4.580174 6.082725 7.005897 6.831838 5.437335 3.869113 6.791868 8.361434 2.470736 8.180854 8.893215 2.820141 1.414008 2.452428 0.000000 9.099304 10.750328 1.408009 5.396868 5.196293 6.632838 7.739243 7.796911 6.515364 4.373016 7.081956 9.024653 2.853621 8.466162 9.362584 2.442179 2.445100 1.416439 1.416719 0.000000 1.481537 3.125030 11.145720 7.209189 5.956885 4.708134 5.081294 6.570615 7.318716 6.098118 3.487538 4.406187 7.345156 2.435557 3.110984 7.467900 8.625965 8.792717 9.809196 9.881310 0.000000 3.119543 1.481406 12.780383 7.366275 6.582333 5.085295 4.711692 5.945213 7.234427 7.454047 4.407615 3.493296 8.815097 3.110482 2.437282 9.290419 9.824872 10.621581 11.101862 11.462989 3.517229 0.000000 11.510675 13.057789 1.462907 7.207651 7.342438 8.850545 9.837742 9.650320 8.240002 6.650797 9.429568 11.189290 5.156966 10.828734 11.652442 4.893202 4.303000 3.724252 2.889960 2.452290 12.325471 13.766260 0.000000 5.049020 6.233021 6.202808 2.097019 1.107590 2.160479 3.339971 3.857758 3.383786 2.165532 2.764785 4.512649 2.679229 4.117298 4.836557 3.336079 3.433868 4.422127 4.501801 4.914131 6.186445 6.792052 7.052111 0.000000 6.229924 5.273074 9.573981 2.874915 3.559053 3.164568 2.164510 1.110438 2.178141 4.827203 4.390234 2.958543 5.886440 4.842918 4.248680 7.073022 6.039958 8.172356 7.293378 8.270581 7.148674 6.034537 10.012706 4.164339 0.000000 6.263829 5.016494 9.950932 3.464534 3.967056 3.397850 2.172141 1.107833 2.197153 4.773299 4.565818 2.729751 6.012314 4.863540 4.106900 7.269337 6.219187 8.458417 7.571814 8.592102 6.846227 6.126915 10.408501 4.886517 1.776222 0.000000 7.589769 7.135663 8.079388 2.111979 3.422200 3.927549 3.491198 2.196163 1.105165 4.134335 5.342949 4.709946 4.797058 6.210920 5.945544 6.179637 4.460577 7.072658 5.622829 6.836571 8.396395 8.101493 8.287632 4.189013 2.453199 2.599215 0.000000 6.591716 6.388211 7.694835 2.107066 2.728161 3.103944 2.889427 2.182657 1.106899 2.931842 4.394023 4.103361 3.901504 5.273971 5.160515 5.269762 3.927254 6.344580 5.277111 6.348600 7.195267 7.528399 8.123879 3.769855 3.083815 2.467067 1.778407 0.000000 4.659945 6.139741 6.210086 3.435201 2.187298 2.642267 3.837201 4.609402 4.085171 1.105110 2.731769 4.770035 2.156977 3.942170 4.837709 2.634781 3.450173 4.037232 4.620639 4.851208 5.245498 7.029206 7.245039 2.596906 5.417642 5.268022 5.067306 3.725691 0.000000 5.849868 6.598381 6.283424 2.664387 2.180565 2.907148 3.600202 3.795415 2.893458 1.107412 3.692251 4.752300 2.177052 4.823572 5.284527 3.351635 2.819477 4.557424 4.183113 4.890637 6.372203 7.681479 7.019218 3.062013 4.712868 4.295545 3.737058 2.237278 1.772148 0.000000 6.556171 6.820753 6.967781 1.027820 2.099479 2.994988 3.271285 2.821354 2.093618 3.356333 4.225862 4.604682 3.808029 5.333329 5.485545 4.919150 3.762057 5.779632 4.828261 5.742054 7.665858 7.468456 7.400074 2.265450 2.771664 3.847513 2.405003 2.979874 4.221764 3.663440 0.000000 2.605285 4.629850 7.795368 4.205835 2.764230 2.190955 3.449958 4.755794 4.913182 3.073882 1.096623 3.895273 4.087003 2.146036 3.423304 4.237072 5.345235 5.542939 6.442247 6.523554 3.657720 5.128187 8.917236 2.664061 5.276655 5.525647 5.968940 4.980303 2.423318 3.822772 4.591080 0.000000 4.632997 2.610387 11.302299 4.953204 4.773569 3.449262 2.187861 2.757116 4.230287 5.708665 3.895051 1.096273 7.148566 3.425196 2.149617 8.116439 7.773381 9.446184 9.156112 9.913575 5.133489 3.668303 12.004708 5.453782 3.007328 2.571983 4.921304 4.511363 5.754695 5.526167 5.195031 4.991058 0.000000 6.008105 8.099339 4.551060 4.843281 3.742754 4.607175 5.960798 6.661851 5.908719 2.756440 4.446646 6.924370 2.181573 5.677198 6.828987 1.097554 3.427753 2.164774 3.917643 3.431763 6.666172 8.742420 5.852739 3.457674 7.298661 7.454214 6.721618 5.670139 2.384009 3.627282 5.381388 3.628857 7.961080 0.000000 8.025868 8.777545 4.669279 2.687879 3.220764 4.631866 5.252007 4.840861 3.365596 2.758194 5.654942 6.638178 2.165200 6.960002 7.392874 3.419944 1.094322 3.912993 2.175718 3.436949 8.800788 9.707775 4.963295 3.594454 5.369235 5.487628 3.522365 3.169953 3.802782 2.696560 3.287418 5.647343 7.305803 4.330468 0.000000 8.415274 10.551819 2.563807 6.359600 5.655128 6.826254 8.139716 8.586078 7.558988 4.743890 6.832780 9.239508 3.467715 8.112124 9.249444 2.190101 3.913187 1.094447 3.435192 2.166131 9.116319 11.129300 4.023115 5.195110 9.111734 9.422495 8.129349 7.367947 4.736656 5.489685 6.727736 6.006603 10.247130 2.514492 5.007281 0.000000 9.954785 11.072853 2.793267 4.913508 5.319923 6.837038 7.626096 7.251574 5.777175 4.735147 7.671188 9.017017 3.452539 9.052127 9.665813 3.914483 2.171795 3.451785 1.094493 2.192633 10.770450 11.898797 2.587313 5.291375 7.644661 7.940907 5.755239 5.652079 5.578863 4.906309 5.205881 7.403431 9.734817 5.012012 2.494845 4.346824 0.000000 2.142055 2.433777 11.929659 7.492866 6.378819 4.994200 5.056519 6.477659 7.399014 6.618360 3.965296 4.126990 7.971264 2.714086 2.844895 8.247127 9.177898 9.609405 10.431648 10.623173 1.105106 2.964522 13.050088 6.728512 7.034264 6.597884 8.435759 7.279805 5.863736 6.753859 7.945519 4.387411 4.650760 7.521245 9.233626 10.009073 11.344232 0.000000 2.132133 3.781363 10.563547 6.989032 5.703375 4.603619 5.089224 6.520508 7.085895 5.570953 3.460329 4.618700 6.786386 2.746568 3.522051 6.883965 8.084236 8.207351 9.251096 9.303295 1.106804 4.452031 11.749294 6.022550 7.237856 6.767753 8.178652 6.809779 4.643975 5.768850 7.570486 3.522139 5.397298 6.075759 8.294903 8.530751 10.222651 1.809161 0.000000 2.068194 3.926597 11.672774 8.125047 6.816030 5.635839 6.094787 7.602356 8.332658 6.929058 4.324135 5.417344 8.073962 3.331117 4.069792 8.035726 9.403667 9.297146 10.517328 10.467643 1.100813 3.978168 12.915128 6.922316 8.131714 7.916754 9.414761 8.231144 6.015374 7.288245 8.537477 4.303686 6.129099 7.145540 9.662249 9.505899 11.514554 1.813467 1.807115 0.000000 2.425178 2.142371 12.381256 7.433863 6.480919 5.055683 4.992953 6.359089 7.504408 7.281215 4.124472 3.967188 8.559583 2.841116 2.712955 8.874228 9.661476 10.171333 10.876520 11.105990 2.963445 1.105023 13.443050 6.553079 6.489389 6.683790 8.435539 7.782371 6.749490 7.640289 7.535750 4.640397 4.393924 8.236182 9.666949 10.587628 11.733851 2.711965 3.996211 3.227409 0.000000 3.780143 2.131941 12.816101 7.161651 6.536077 5.101497 4.615352 5.694919 7.043424 7.601714 4.628196 3.473650 8.919342 3.527546 2.753686 9.463612 9.828729 10.757034 11.088059 11.511461 4.454765 1.106850 13.733974 6.686131 5.583774 5.933198 7.819726 7.489565 7.314498 7.860961 7.122373 5.399619 3.536623 9.004267 9.652944 11.306656 11.827544 3.999621 5.351577 4.936185 1.809266 0.000000 3.917639 2.067820 13.818412 8.378550 7.615320 6.097707 5.639462 6.809168 8.149486 8.426427 5.416310 4.329626 9.816792 4.066902 3.331541 10.288144 10.836280 11.633064 12.130526 12.494234 3.973549 1.100829 14.814263 7.867575 6.906202 6.862299 8.994030 8.394856 7.966082 8.590454 8.504715 6.120962 4.316582 9.709852 10.700824 12.126161 12.928254 3.222714 4.929860 4.292218 1.813440 1.806873 0.000000 11.483857 12.900205 2.133960 6.822446 7.115483 8.649899 9.570324 9.286144 7.884093 6.648418 9.322726 10.948000 5.213443 10.729680 11.484904 5.128318 4.232305 4.097577 2.878970 2.779008 12.397828 13.563170 1.107985 6.777364 9.537926 10.078957 7.838496 7.902252 7.349315 7.044597 6.880802 8.878868 11.724894 6.129761 4.755700 4.525004 2.382407 13.085631 11.899362 13.018156 13.278598 13.443489 14.629747 0.000000 12.368328 14.030595 2.047958 8.266885 8.352827 9.848761 10.876447 10.725527 9.328391 7.649511 10.360192 12.215368 6.138941 11.754430 12.630584 5.719292 5.370545 4.434633 3.963546 3.331163 13.178766 14.700766 1.100180 8.001898 11.073062 11.497554 9.377819 9.217002 8.178350 8.052730 8.427656 9.786313 13.051595 6.598953 6.060277 4.493230 3.681127 13.944767 12.597708 13.716344 14.332199 14.676031 15.751582 1.804731 0.000000 11.735432 13.141352 2.133665 7.233540 7.452110 8.948546 9.851293 9.574856 8.104850 6.640954 9.605475 11.210726 5.201522 10.990554 11.742775 5.117660 4.221770 4.090605 2.872131 2.774333 12.465968 13.953154 1.107974 7.324557 10.007884 10.239288 8.100483 7.875010 7.277673 6.837415 7.532122 9.166162 11.979010 6.116821 4.755097 4.518291 2.378007 13.139098 11.827621 13.111303 13.690961 13.952290 14.978035 1.808343 1.804929 0.000000 C19H23NO3 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 0 290.2081999999998 AuxInfo=1/0/N:23,22,21,16,17,18,19,8,9,10,12,11,13,7,20,6,5,15,14,4,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3/rA:46OOONCC3C3CCCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4s8;s5;s6;s7;s10;s1s11;s2s12s14;s13;s13;s16;s17;s3s18s19;s1;s2;s3;s5;s8;s8;s9;s9;s10;s10;s4;s11;s12;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5894462 0.0990813 0.0871301 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 86457 LenC2= 13835 LenP2D= 43056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.20D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 262 263 263 263 263 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1016.53964793655 -1016.63809683161 -0.098448895060 -1016.80777682487 -0.169679993263 -1016.46705543321 0.340721391664 -1016.82274026791 -0.355684834702 -1016.85967941580 -0.036939147888 -1016.85985775767 -0.000178341869 -1016.85986782100 -0.000010063337 -1016.86011404320 -0.000246222196 -1016.86011277938 0.000001263817 -1016.86011488656 -0.000002107181 -1016.86011490810 -0.000000021532 -1016.86011494589 -0.000000037794 -1016.86011494709 -0.000000001197 -1016.86011494729 -0.000000000200 -1016.86011494728 0.000000000004 -1016.86011495 16 1.011785900785e+03 -6.040153915318e+03 2.176631782697e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510421. IVT= 250942 IEndB= 250942 NGot= 939524096 MDV= 208640504 LenX= 208640504 LenY= 208563887 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= 38226 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741273104. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 5.11D+02 9.10D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 1.49D+02 1.80D+00. 138 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 5.26D-01 5.56D-02. 138 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 2.81D-04 1.21D-03. 84 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 2.56D-08 7.97D-06. 7 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 2.40D-12 1.17D-07. 2 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 1.18D-15 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 7.84D-15 Solved reduced A of dimension 645 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.359 8.836 229.975 -11.217 4.852 128.831 503.678 8.774 451.045 -37.422 27.244 220.194 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4704.400S Wed Sep 6 11:12:40 2017 -18.78221 -18.77764 -18.77724 -13.98060 -9.95522 -9.95483 -9.95194 -9.94392 -9.93769 -9.93736 -9.93286 -9.92169 -9.91247 -9.90816 -9.90099 -9.90054 -9.89932 -9.89577 -9.89464 -9.89459 -9.89112 -9.89098 -9.88979 -0.95914 -0.95690 -0.93946 -0.83361 -0.77230 -0.76477 -0.71436 -0.69629 -0.68341 -0.66749 -0.66448 -0.64178 -0.62641 -0.61961 -0.59849 -0.56554 -0.55428 -0.54221 -0.54009 -0.50987 -0.49393 -0.46803 -0.46553 -0.45728 -0.43856 -0.42968 -0.42179 -0.40837 -0.40508 -0.40435 -0.40263 -0.39641 -0.39316 -0.38606 -0.38180 -0.37920 -0.37513 -0.36729 -0.36247 -0.35842 -0.35114 -0.34162 -0.33901 -0.32276 -0.32041 -0.31601 -0.31305 -0.29948 -0.29497 -0.29210 -0.28690 -0.27542 -0.26821 -0.25896 -0.24323 -0.22235 -0.21543 -0.20406 -0.19420 -0.17836 -0.16847 -0.03730 -0.02932 -0.02638 -0.01245 0.03483 0.05153 0.05917 0.06688 0.08252 0.08874 0.09612 0.09797 0.10338 0.10670 0.11309 0.11550 0.12051 0.12565 0.13161 0.14522 0.14981 0.15414 0.15604 0.15958 0.16297 0.16631 0.16759 0.16965 0.17051 0.17409 0.17447 0.17759 0.18155 0.18510 0.18894 0.19585 0.20293 0.20603 0.21333 0.21715 0.22107 0.22704 0.23350 0.23783 0.23852 0.24560 0.25076 0.25745 0.26565 0.28104 0.28352 0.29001 0.29521 0.29634 0.30134 0.30667 0.30842 0.31270 0.31871 0.32331 0.32962 0.33256 0.34023 0.34543 0.35587 0.36179 0.36914 0.37281 0.37614 0.38032 0.38474 0.39057 0.39310 0.39817 0.40000 0.41213 0.42181 0.42489 0.42927 0.43246 0.44075 0.44326 0.44596 0.44950 0.45341 0.46658 0.46887 0.48560 0.49167 0.49622 0.50700 0.51046 0.52150 0.52617 0.53841 0.57423 0.57948 0.58577 0.60475 0.60683 0.61011 0.62236 0.63715 0.65216 0.65635 0.67420 0.68635 0.71962 0.72699 0.73383 0.74827 0.76369 0.77994 0.79342 0.80088 0.80288 0.82186 0.84025 0.84620 0.86163 0.86650 0.87124 0.88421 0.91179 0.92701 0.92771 0.93979 0.94547 0.95737 0.96556 0.98030 0.98904 0.98976 1.00829 1.01967 1.03166 1.05193 1.06214 1.06419 1.07162 1.07894 1.08672 1.09947 1.10666 1.11383 1.11757 1.13356 1.13616 1.14222 1.15115 1.16218 1.17180 1.18799 1.19861 1.20516 1.22456 1.25199 1.29556 1.33672 1.36061 1.37219 1.41393 1.42276 1.47950 1.49177 1.55103 1.72964 1.76393 1.79549 22.29342 22.35451 22.51704 22.51900 22.53362 22.54007 22.55133 22.57963 22.59085 22.60967 22.63406 22.66227 22.69117 22.71073 22.71833 22.72923 22.73447 22.80095 22.81448 31.51834 41.55598 41.56861 41.56951 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 O 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 -0.302660 -0.301242 -0.270365 -0.291731 -0.276648 0.361165 0.336167 -0.538337 -0.492625 -0.629410 -0.560108 -0.540192 0.511160 0.187286 0.191960 -0.432606 -0.358479 -0.354227 -0.364825 0.313687 -0.530616 -0.530911 -0.538056 0.245907 0.220646 0.218033 0.227848 0.219159 0.230547 0.226402 0.261219 0.257737 0.255096 0.227872 0.257886 0.244735 0.234365 0.253063 0.221194 0.228159 0.254042 0.220601 0.228001 0.218430 0.241952 0.218717 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N C C C C C C C C C C C C C C C C C C C -0.302660 -0.301242 -0.270365 -0.030512 -0.030741 0.361165 0.336167 -0.099658 -0.045619 -0.172462 -0.302371 -0.285096 0.511160 0.187286 0.191960 -0.204734 -0.100593 -0.109492 -0.130460 0.313687 0.171801 0.171734 0.141043 0.00000 -3.15533871e-01 8.59844454e-01 -1.89520749e-01 3.30359130e+02 8.83572373e+00 2.29975361e+02 -1.12167448e+01 4.85212388e+00 1.28831067e+02 -10.0284 -4.6650 -0.0011 -0.0006 0.0005 3.6071 12.2325 24.9981 34.6959 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.2551 24.8632 34.6470 56.0322 61.7015 94.1691 102.8712 104.8056 118.7315 139.3961 167.6159 170.5901 172.9257 195.6912 200.8014 240.4133 245.2966 263.0478 280.9841 288.6927 306.0301 334.6339 355.2887 382.9855 409.9975 413.8948 421.1794 445.0909 464.4046 484.8479 502.3626 512.6811 536.9979 576.3094 630.9180 634.5135 640.8554 657.4224 705.5046 714.5057 720.9888 730.0669 743.0729 786.8902 807.3634 819.5779 842.4210 850.5891 871.4522 893.0875 903.0782 909.5095 933.0764 952.8578 956.4068 959.1897 975.8564 990.7238 1004.0089 1007.5085 1068.2475 1079.4148 1106.7694 1112.0300 1113.1661 1115.5550 1129.8579 1148.1633 1150.0537 1155.9198 1162.0364 1173.1320 1176.4698 1177.9977 1199.4919 1214.5764 1225.4869 1227.3962 1237.4370 1259.3377 1267.9507 1302.8088 1307.7516 1313.6535 1338.2706 1359.9180 1372.3364 1382.2836 1388.3792 1413.9366 1423.8007 1435.5772 1442.1088 1443.5859 1454.6251 1457.5753 1458.9280 1460.9381 1465.7120 1472.2576 1474.2596 1478.0503 1485.3619 1488.6355 1500.4234 1566.1173 1583.2810 1614.0806 1621.8297 2954.8386 2954.9858 2969.2509 2971.0574 2987.4256 2990.4442 3000.7796 3017.7181 3040.3279 3052.4103 3054.4696 3065.6297 3067.3989 3115.8843 3118.5516 3118.7716 3120.0094 3130.0784 3136.4695 3142.7053 3161.5361 3166.1751 3455.5932 3.6995 4.6581 4.3535 4.1875 3.4850 3.2105 3.5149 3.1558 3.5964 3.6958 1.1180 3.0730 1.1275 2.9464 3.2633 1.4418 2.3078 4.4847 3.0974 5.0494 3.4638 2.9356 3.6648 3.3012 4.3419 2.9383 4.7007 3.2030 2.5833 3.6801 3.9434 3.9100 2.6660 3.3599 4.0846 4.0103 2.4731 4.4401 3.8032 5.8323 3.9147 4.1334 3.2356 3.4643 1.8072 1.5882 2.3203 2.6202 2.0037 1.6106 1.7382 2.9122 1.4800 3.8279 1.4450 3.4452 2.2066 8.6482 2.7717 2.7496 2.5172 2.8030 1.4569 1.2613 1.2448 1.2428 2.8615 1.4381 1.5233 1.3517 1.3673 1.4908 1.7653 1.6510 1.3660 1.9929 1.4456 3.5389 1.3538 1.2708 4.1924 1.3479 1.4256 1.5517 1.3606 2.2114 2.5203 4.3798 2.7981 3.1795 1.1763 1.1729 1.2549 1.2226 1.1542 1.0543 1.0746 1.0951 1.0505 1.0953 1.0811 1.0571 2.8669 1.0591 2.4673 8.2838 7.0806 7.1375 6.5026 1.0425 1.0535 1.0310 1.0313 1.0667 1.0652 1.0784 1.0934 1.1036 1.0998 1.1032 1.1033 1.1034 1.0893 1.1028 1.1027 1.0990 1.0907 1.0916 1.0875 1.0946 1.0960 1.0751 0.0001 0.0017 0.0031 0.0077 0.0078 0.0168 0.0219 0.0204 0.0299 0.0423 0.0185 0.0527 0.0199 0.0665 0.0775 0.0491 0.0818 0.1828 0.1441 0.2480 0.1911 0.1937 0.2726 0.2853 0.4300 0.2966 0.4913 0.3739 0.3283 0.5097 0.5863 0.6055 0.4529 0.6575 0.9580 0.9513 0.5984 1.1307 1.1153 1.7543 1.1990 1.2980 1.0526 1.2638 0.6941 0.6285 0.9702 1.1169 0.8965 0.7569 0.8352 1.4193 0.7592 2.0477 0.7788 1.8676 1.2381 5.0013 1.6461 1.6444 1.6924 1.9242 1.0515 0.9190 0.9088 0.9112 2.1522 1.1170 1.1870 1.0641 1.0878 1.2088 1.4396 1.3498 1.1580 1.7321 1.2791 3.1411 1.2213 1.1874 3.9711 1.3479 1.4365 1.5777 1.4357 2.4096 2.7965 4.9306 3.1779 3.7452 1.4049 1.4241 1.5376 1.5011 1.4389 1.3198 1.3476 1.3770 1.3297 1.3988 1.3844 1.3606 3.7268 1.3828 3.2727 11.9710 10.4576 10.9559 10.0774 5.3628 5.4198 5.3555 5.3635 5.6088 5.6125 5.7212 5.8664 6.0106 6.0374 6.0642 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