Gaussian 09 GINC-KIMIK2132 CBGUSER 000075352 EM64L-G09RevD.01 10-Jun-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 333.23726099999976 0 1 AuxInfo=1/0/N:26,19,20,21,24,25,13,16,14,17,15,18,22,23,6,9,7,10,8,11,12,3,4,5,2,1/E:(2,3,4)(5,6)(7,8,9,10,11,12)(13,14)(15,16,17,18,19,20)(22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.4/rA:46P4N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s5;s3;s4;s5;s2;s6;s7;s8;s9;s10;s11;s13s16;s14s17;s15s18;s12;s12;s22;s23;s24s25;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31181.inp" -scrdir="/scratch/" chk=000075352.chk nprocshared=8 mem=31GB #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 000075352 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 31 14 12 12 12 12 12 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 30.9737634 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 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 2 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R49 1 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 22 23 23 24 24 25 25 26 2 3 4 5 12 6 9 7 10 8 11 13 27 14 28 15 29 16 30 17 31 18 32 22 23 19 33 20 34 21 35 19 36 20 37 21 38 39 40 41 24 42 25 43 26 44 26 45 46 1.616 1.7717 1.7778 1.7717 1.3985 1.3923 1.3922 1.3891 1.3892 1.3922 1.3923 1.3949 1.085 1.3949 1.086 1.3948 1.0847 1.3949 1.0858 1.3949 1.0823 1.3948 1.0831 1.3951 1.3948 1.3947 1.0861 1.3947 1.086 1.3947 1.086 1.395 1.086 1.3949 1.0861 1.395 1.0862 1.0861 1.0861 1.086 1.3948 1.0873 1.3948 1.0846 1.3948 1.086 1.395 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 1 1 7 1 1 8 3 3 13 4 4 14 5 5 15 3 3 16 4 4 17 5 5 18 2 2 22 6 6 19 7 7 20 8 8 21 9 9 19 10 10 20 11 11 21 13 13 16 14 14 17 15 15 18 12 12 24 12 12 25 22 22 26 23 23 26 24 24 25 1 1 1 1 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 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 23 23 23 24 24 24 25 25 25 26 26 26 3 4 5 4 5 5 12 6 9 9 7 10 10 8 11 11 13 27 27 14 28 28 15 29 29 16 30 30 17 31 31 18 32 32 22 23 23 19 33 33 20 34 34 21 35 35 19 36 36 20 37 37 21 38 38 16 39 39 17 40 40 18 41 41 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 107.3058 105.8041 108.7136 107.608 115.2521 111.6627 118.2621 119.8269 119.7928 120.3803 119.6019 119.5769 120.8211 119.8287 119.791 120.3803 119.8118 121.5158 118.6595 119.5936 120.8991 119.5072 119.81 121.4096 118.7803 119.8057 120.8394 119.3533 119.5799 122.625 117.7526 119.8042 122.2588 117.5594 119.9823 120.0221 119.9956 119.9972 120.007 119.995 119.997 119.9938 120.0092 120.0045 120.0104 119.985 119.9964 120.0034 120.0 120.0031 120.0213 119.9733 120.0039 120.0061 119.9705 120.0086 119.9935 119.9978 120.0052 119.9991 119.9956 119.9971 120.007 119.9947 120.0017 120.761 119.2064 120.0027 121.291 118.6727 119.999 119.9927 120.0069 119.9986 120.0098 119.9898 120.0024 119.9966 120.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 9 9 1 1 6 6 1 1 10 10 1 1 7 7 1 1 11 11 1 1 8 8 3 3 27 27 4 4 28 28 5 5 29 29 3 3 30 30 4 4 31 31 5 5 32 32 2 2 23 23 2 2 22 22 6 6 33 33 7 7 34 34 8 8 35 35 9 9 36 36 10 10 37 37 11 11 38 38 12 12 42 42 12 12 43 43 22 22 44 44 23 23 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 12 12 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 12 12 12 6 9 6 9 6 9 7 10 7 10 7 10 8 11 8 11 8 11 22 23 13 27 13 27 16 30 16 30 14 28 14 28 17 31 17 31 15 29 15 29 18 32 18 32 19 33 19 33 20 34 20 34 21 35 21 35 19 36 19 36 20 37 20 37 21 38 21 38 24 42 24 42 25 43 25 43 16 39 16 39 17 40 17 40 18 41 18 41 13 39 13 39 14 40 14 40 15 41 15 41 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 46 179.9956 65.3197 -54.7425 -143.4653 36.5074 -30.0015 149.9712 95.3016 -84.7257 54.4672 -125.5719 -60.001 119.9599 172.5799 -7.4592 -120.4697 59.503 -0.0029 179.9698 123.1741 -56.8532 89.9993 -89.9693 179.9765 -1.3466 0.0039 178.6809 -179.9725 0.4884 0.0001 -179.539 179.9778 0.0363 0.0174 -179.9241 -179.9798 -2.4073 -0.0194 177.5531 179.9786 -0.1569 0.0061 179.8705 -179.9735 7.2555 -0.001 -172.772 -0.0046 179.6858 -178.7192 0.9712 -0.0104 -179.9681 179.9319 -0.0258 -0.0098 179.8788 -179.8778 0.0109 -0.0035 -179.8722 179.5425 -0.3262 0.0144 179.4658 -177.6755 1.7759 -0.0005 -178.3927 173.1055 -5.2867 -179.9595 2.08 0.0091 -177.9514 179.9595 -2.1757 -0.0091 177.8557 0.0012 179.8997 -179.6892 0.2092 0.0056 -179.871 179.9633 0.0868 0.0083 179.6121 -179.8803 -0.2766 0.0028 -179.8956 179.8715 -0.0269 -0.0076 179.869 -179.4593 0.4173 -0.0032 -179.607 178.3896 -1.2142 -0.0042 -179.563 177.988 -1.5708 0.0042 179.5178 -177.9162 1.5974 -0.0006 -179.8042 179.5581 -0.2455 0.0006 179.8042 -179.513 0.2906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 276 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= 20100 NPrTT= 102080 LenC2= 17880 LenP2D= 55714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.19D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00497 0.00563 0.01216 0.01779 0.01899 0.01938 0.01984 0.02068 0.02131 0.02152 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02158 0.02159 0.02160 0.02160 0.02161 0.02163 0.02165 0.02170 0.02172 0.02176 0.02184 0.02185 0.02198 0.02208 0.02214 0.02230 0.02250 0.02306 0.02451 0.02802 0.03689 0.06632 0.08499 0.08929 0.14569 0.15769 0.15896 0.15956 0.15984 0.15997 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16006 0.16011 0.16020 0.16030 0.16039 0.16070 0.16134 0.16368 0.18614 0.21904 0.21984 0.21998 0.21999 0.22005 0.22013 0.22035 0.22076 0.22903 0.23492 0.23550 0.23741 0.24477 0.25262 0.25679 0.26360 0.26908 0.28259 0.28726 0.34781 0.35146 0.35253 0.35264 0.35264 0.35265 0.35267 0.35271 0.35274 0.35275 0.35278 0.35279 0.35280 0.35289 0.35333 0.35436 0.35513 0.35581 0.35676 0.36020 0.38535 0.41799 0.42276 0.42319 0.42407 0.42429 0.42614 0.42721 0.42968 0.43963 0.46323 0.46420 0.46479 0.46493 0.46496 0.46507 0.46529 0.46548 0.46676 0.46735 0.46862 0.46954 0.47038 0.47325 0.47559 0.52350 0.58594 RFO step: Lambda=-3.47297458D-08. 1 2 0.00072541 0.00000031 0.00000016 0.00000005 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 R49 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 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 3.19274 3.52169 3.57058 3.56323 2.66674 2.67337 2.66990 2.67313 2.67491 2.67800 2.67643 2.67035 2.07149 2.66994 2.07112 2.66795 2.07096 2.66951 2.06984 2.67074 2.07118 2.66981 2.07105 2.70568 2.70565 2.67310 2.07015 2.67261 2.06984 2.67344 2.07005 2.67391 2.07027 2.67355 2.07050 2.67171 2.07026 2.07095 2.07071 2.07046 2.65970 2.06976 2.66710 2.07297 2.67940 2.07294 2.67155 2.07310 2.06992 1.79290 2.00844 2.08483 1.86998 1.84371 1.84632 2.17051 2.11099 2.06609 2.10592 2.03839 2.14245 2.10099 2.06085 2.12540 2.09209 2.08709 2.10774 2.08822 2.08947 2.08403 2.10968 2.09449 2.09450 2.09420 2.08526 2.05968 2.13820 2.08867 2.10644 2.08804 2.09334 2.10272 2.08709 2.02224 2.21216 2.04874 2.09585 2.08993 2.09740 2.09663 2.09000 2.09656 2.09671 2.08975 2.09672 2.09863 2.08923 2.09533 2.09652 2.09061 2.09606 2.09775 2.08893 2.09648 2.09361 2.09371 2.09586 2.09409 2.09511 2.09399 2.09185 2.09561 2.09571 2.11404 2.05677 2.11237 2.11319 2.08921 2.08078 2.10934 2.08174 2.09210 2.10873 2.08135 2.09311 2.07231 2.10525 2.10562 -3.07360 1.18399 -1.04179 3.04388 -0.11810 -1.11657 2.00463 0.84615 -2.31583 0.14621 -3.05136 -1.83484 1.25078 2.48741 -0.71016 -1.28194 1.75383 0.72313 -2.52428 2.70239 -0.54503 3.09098 -0.06114 3.11982 -0.03899 -0.00092 3.12345 -3.12010 0.03215 0.00117 -3.12977 3.09168 -0.04648 0.00466 -3.13351 -3.08452 0.06664 -0.00084 -3.13288 3.05541 -0.08320 0.01755 -3.12106 -3.05237 0.09689 -0.01845 3.13081 -0.00186 3.13882 -3.12643 0.01425 -0.00568 3.13540 3.13243 -0.00968 -0.00713 3.13875 3.13148 -0.00583 0.00136 -3.14033 3.13181 -0.00989 -0.00196 3.13934 3.13018 -0.01172 0.00896 -3.13987 -3.14023 -0.00588 3.12514 -0.01683 -0.00695 3.13426 -3.12741 0.01351 0.00352 -3.13875 0.00438 -3.13982 -3.13629 0.00269 0.00291 -3.13899 -3.13817 0.00312 -0.00240 -3.13917 3.13490 -0.00187 -0.00414 3.14007 3.13756 -0.00142 0.00093 -3.14036 -3.14036 0.00154 0.00148 3.13825 -3.13284 0.00393 0.00552 -3.14046 -3.13569 0.00152 0.00141 -3.14014 -3.13951 0.00213 -0.00040 3.13791 -3.13758 0.00073 -0.00303 -3.14134 3.13852 0.00021 0.00001 0.00000 -0.00001 -0.00004 -0.00005 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 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0.00001 0.00000 0.00003 -0.00003 0.00003 -0.00001 -0.00003 -0.00010 0.00010 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00004 -0.00004 0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00018 -0.00016 -0.00028 -0.00006 -0.00008 0.00010 0.00008 0.00018 0.00016 0.00024 0.00006 0.00023 0.00004 0.00019 0.00001 0.00064 0.00051 0.00051 0.00037 0.00047 0.00034 0.00012 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00003 -0.00007 -0.00004 -0.00009 -0.00005 -0.00009 0.00013 0.00009 0.00013 0.00009 -0.00006 -0.00010 -0.00010 -0.00010 0.00003 0.00002 0.00009 0.00008 -0.00005 -0.00007 0.00001 0.00003 0.00003 0.00005 -0.00010 -0.00014 -0.00005 -0.00010 -0.00005 0.00002 -0.00004 0.00003 0.00006 0.00002 0.00010 0.00007 -0.00004 0.00006 -0.00001 0.00010 0.00009 -0.00003 0.00010 -0.00002 -0.00004 -0.00008 0.00008 0.00004 0.00005 0.00001 -0.00008 -0.00013 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00006 0.00003 -0.00002 0.00008 0.00003 0.00001 -0.00004 -0.00004 -0.00002 0.00000 0.00001 0.00008 0.00013 -0.00003 0.00002 -0.00011 -0.00005 0.00002 0.00007 -0.00002 -0.00001 0.00002 0.00004 0.00003 0.00002 0.00008 0.00007 -0.00003 -0.00006 -0.00005 -0.00008 0.00003 0.00006 0.00004 0.00007 -0.00008 -0.00002 -0.00004 -0.00016 -0.00014 -0.00001 0.00003 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00006 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00005 0.00037 -0.00042 -0.00023 0.00005 0.00016 0.00007 -0.00004 0.00009 -0.00006 -0.00004 0.00004 -0.00001 -0.00014 0.00011 0.00001 0.00003 0.00002 -0.00005 0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00003 0.00004 -0.00008 0.00004 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00006 0.00001 -0.00006 0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00005 0.00001 -0.00006 0.00002 0.00002 -0.00004 -0.00001 -0.00004 0.00005 0.00003 0.00001 -0.00004 -0.00002 0.00007 -0.00005 -0.00083 -0.00076 -0.00097 -0.00028 -0.00029 0.00006 0.00005 0.00016 0.00015 0.00054 0.00037 0.00044 0.00026 0.00041 0.00024 0.00058 0.00044 0.00043 0.00029 0.00026 0.00012 -0.00005 0.00006 -0.00003 0.00001 -0.00002 0.00002 0.00005 0.00012 0.00004 0.00011 -0.00025 -0.00029 -0.00008 -0.00012 0.00026 0.00024 0.00008 0.00006 -0.00012 -0.00013 0.00001 0.00000 0.00019 0.00037 0.00004 0.00022 -0.00002 -0.00009 -0.00005 -0.00012 0.00002 0.00002 0.00007 0.00007 -0.00006 -0.00010 -0.00006 -0.00010 -0.00002 -0.00006 -0.00010 -0.00014 -0.00001 0.00003 0.00000 0.00005 -0.00004 -0.00010 -0.00021 -0.00027 0.00031 0.00041 0.00021 0.00031 -0.00032 -0.00061 -0.00021 -0.00050 0.00003 0.00006 0.00010 0.00014 0.00004 0.00007 0.00004 0.00007 0.00007 0.00009 0.00011 0.00013 -0.00001 -0.00004 0.00003 0.00000 -0.00004 -0.00007 -0.00009 -0.00012 -0.00002 -0.00004 0.00004 0.00003 -0.00004 0.00000 -0.00015 -0.00011 0.00004 0.00004 0.00033 0.00033 -0.00013 -0.00012 -0.00017 -0.00016 0.00013 0.00012 0.00013 0.00013 3.19266 3.52166 3.57054 3.56307 2.66660 2.67336 2.66994 2.67313 2.67493 2.67801 2.67641 2.67036 2.07150 2.66995 2.07113 2.66795 2.07097 2.66949 2.06985 2.67073 2.07118 2.66983 2.07105 2.70574 2.70566 2.67311 2.07016 2.67261 2.06984 2.67345 2.07005 2.67392 2.07028 2.67356 2.07050 2.67170 2.07026 2.07095 2.07071 2.07046 2.65970 2.06977 2.66710 2.07298 2.67940 2.07294 2.67155 2.07310 2.06992 1.79295 2.00881 2.08442 1.86975 1.84375 1.84647 2.17058 2.11096 2.06619 2.10586 2.03834 2.14249 2.10098 2.06071 2.12551 2.09210 2.08712 2.10776 2.08817 2.08949 2.08400 2.10968 2.09449 2.09447 2.09422 2.08530 2.05959 2.13824 2.08865 2.10643 2.08807 2.09334 2.10273 2.08709 2.02229 2.21217 2.04868 2.09587 2.08990 2.09741 2.09661 2.09000 2.09658 2.09669 2.08977 2.09672 2.09863 2.08920 2.09536 2.09653 2.09061 2.09604 2.09774 2.08894 2.09648 2.09358 2.09372 2.09588 2.09409 2.09512 2.09398 2.09187 2.09562 2.09569 2.11409 2.05678 2.11231 2.11321 2.08923 2.08074 2.10933 2.08170 2.09215 2.10875 2.08136 2.09307 2.07229 2.10532 2.10557 -3.07444 1.18323 -1.04276 3.04360 -0.11839 -1.11651 2.00468 0.84631 -2.31568 0.14675 -3.05099 -1.83440 1.25104 2.48782 -0.70992 -1.28136 1.75427 0.72356 -2.52399 2.70265 -0.54491 3.09094 -0.06107 3.11979 -0.03899 -0.00094 3.12347 -3.12005 0.03226 0.00121 -3.12967 3.09144 -0.04677 0.00458 -3.13363 -3.08426 0.06687 -0.00077 -3.13282 3.05529 -0.08333 0.01755 -3.12106 -3.05218 0.09725 -0.01841 3.13102 -0.00188 3.13873 -3.12648 0.01412 -0.00566 3.13542 3.13250 -0.00961 -0.00719 3.13864 3.13142 -0.00593 0.00134 -3.14040 3.13171 -0.01003 -0.00197 3.13937 3.13018 -0.01166 0.00893 -3.13997 -3.14044 -0.00614 3.12545 -0.01642 -0.00674 3.13457 -3.12773 0.01289 0.00331 -3.13925 0.00441 -3.13975 -3.13619 0.00283 0.00295 -3.13892 -3.13813 0.00319 -0.00233 -3.13908 3.13501 -0.00175 -0.00415 3.14002 3.13759 -0.00143 0.00089 -3.14043 -3.14045 0.00142 0.00146 3.13821 -3.13280 0.00395 0.00547 -3.14046 -3.13583 0.00142 0.00145 -3.14010 -3.13917 0.00246 -0.00053 3.13779 -3.13775 0.00056 -0.00290 -3.14122 3.13865 0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.003794 0.000725 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.573739e-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 R49 1 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 22 23 23 24 24 25 25 26 2 3 4 5 12 6 9 7 10 8 11 13 27 14 28 15 29 16 30 17 31 18 32 22 23 19 33 20 34 21 35 19 36 20 37 21 38 39 40 41 24 42 25 43 26 44 26 45 46 1.6895 1.8636 1.8895 1.8856 1.4112 1.4147 1.4129 1.4146 1.4155 1.4171 1.4163 1.4131 1.0962 1.4129 1.096 1.4118 1.0959 1.4126 1.0953 1.4133 1.096 1.4128 1.096 1.4318 1.4318 1.4145 1.0955 1.4143 1.0953 1.4147 1.0954 1.415 1.0955 1.4148 1.0957 1.4138 1.0955 1.0959 1.0958 1.0956 1.4075 1.0953 1.4114 1.097 1.4179 1.097 1.4137 1.097 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 1 1 7 1 1 8 3 3 13 4 4 14 5 5 15 3 3 16 4 4 17 5 5 18 2 2 22 6 6 19 7 7 20 8 8 21 9 9 19 10 10 20 11 11 21 13 13 16 14 14 17 15 15 18 12 12 24 12 12 25 22 22 26 23 23 26 24 24 25 1 1 1 1 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 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 23 23 23 24 24 24 25 25 25 26 26 26 3 4 5 4 5 5 12 6 9 9 7 10 10 8 11 11 13 27 27 14 28 28 15 29 29 16 30 30 17 31 31 18 32 32 22 23 23 19 33 33 20 34 34 21 35 35 19 36 36 20 37 37 21 38 38 16 39 39 17 40 40 18 41 41 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 102.7258 115.0754 119.4522 107.142 105.6367 105.7863 124.3611 120.9509 118.3784 120.6602 116.791 122.7532 120.3776 118.0781 121.7766 119.8677 119.5816 120.7648 119.6463 119.7179 119.406 120.8757 120.0052 120.0058 119.9888 119.4764 118.0107 122.5099 119.6718 120.6901 119.6359 119.9398 120.4772 119.5815 115.8657 126.7474 117.3844 120.0836 119.7442 120.1722 120.128 119.748 120.1239 120.1324 119.7341 120.1331 120.2424 119.7038 120.0538 120.1215 119.783 120.0955 120.1923 119.6867 120.1196 119.9553 119.9607 120.0839 119.9824 120.0408 119.9768 119.8544 120.0695 120.0755 121.1257 117.8444 121.0299 121.077 119.703 119.2201 120.8561 119.275 119.8685 120.8211 119.2527 119.9262 118.7347 120.6219 120.6432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 9 9 1 1 6 6 1 1 10 10 1 1 7 7 1 1 11 11 1 1 8 8 3 3 27 27 4 4 28 28 5 5 29 29 3 3 30 30 4 4 31 31 5 5 32 32 2 2 23 23 2 2 22 22 6 6 33 33 7 7 34 34 8 8 35 35 9 9 36 36 10 10 37 37 11 11 38 38 12 12 42 42 12 12 43 43 22 22 44 44 23 23 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 12 12 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 12 12 12 6 9 6 9 6 9 7 10 7 10 7 10 8 11 8 11 8 11 22 23 13 27 13 27 16 30 16 30 14 28 14 28 17 31 17 31 15 29 15 29 18 32 18 32 19 33 19 33 20 34 20 34 21 35 21 35 19 36 19 36 20 37 20 37 21 38 21 38 24 42 24 42 25 43 25 43 16 39 16 39 17 40 17 40 18 41 18 41 13 39 13 39 14 40 14 40 15 41 15 41 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 -176.1044 67.8379 -59.6903 174.4015 -6.7666 -63.9748 114.8571 48.481 -132.6872 8.3772 -174.8299 -105.1284 71.6645 142.5179 -40.6892 -73.4497 100.4873 41.4323 -144.6307 154.8353 -31.2278 177.1003 -3.5028 178.7524 -2.2341 -0.0528 178.9607 -178.7684 1.8418 0.067 -179.3228 177.1405 -2.6631 0.2668 -179.5367 -176.7298 3.818 -0.0483 -179.5006 175.0622 -4.767 1.0054 -178.8237 -174.888 5.5514 -1.0573 179.3821 -0.1066 179.841 -179.1313 0.8164 -0.3254 179.645 179.4752 -0.5544 -0.4085 179.8369 179.4207 -0.334 0.0782 -179.9278 179.4394 -0.5666 -0.1121 179.8707 179.346 -0.6713 0.5136 -179.9012 -179.9219 -0.3367 179.0576 -0.9642 -0.3982 179.58 -179.1872 0.7739 0.2017 -179.8372 0.2509 -179.8983 -179.6965 0.1543 0.1665 -179.8508 -179.8038 0.1788 -0.1374 -179.8611 179.6163 -0.1074 -0.2369 179.9125 179.7691 -0.0815 0.0534 -179.9293 -179.9293 0.088 0.0848 179.8084 -179.4986 0.2251 0.316 -179.9351 -179.6615 0.0873 0.0809 -179.9167 -179.8804 0.122 -0.023 179.789 -179.7704 0.0417 -0.1736 -179.9856 179.824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 333.23726099999976 AuxInfo=1/0/N:26,19,20,21,24,25,13,16,14,17,15,18,22,23,6,9,7,10,8,11,12,3,4,5,2,1/E:(2,3,4)(5,6)(7,8,9,10,11,12)(13,14)(15,16,17,18,19,20)(22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.4/rA:46P4N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s5;s3;s4;s5;s2;s6;s7;s8;s9;s10;s11;s13s16;s14s17;s15s18;s12;s12;s22;s23;s24s25;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.615969 0.000000 1.771655 2.730093 0.000000 1.777838 2.708680 2.864448 0.000000 1.771674 2.754502 2.992593 2.936825 0.000000 2.744233 3.937737 1.392255 3.130013 3.840843 0.000000 2.744147 3.182399 3.357179 1.389147 4.223306 3.444693 0.000000 2.744256 3.817358 3.244057 4.013716 1.392234 3.933355 5.271409 0.000000 2.743761 3.084043 1.392247 4.108985 3.746305 2.416057 4.463829 3.774530 0.000000 2.743833 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2.411261 6.167836 6.060379 2.789631 6.058507 4.360136 1.394787 4.298098 7.382795 6.914358 2.415907 7.291711 5.485558 0.000000 4.556006 5.267383 2.784351 5.368256 5.548528 2.415811 5.461838 5.283830 2.416068 6.349708 6.915358 6.659667 1.394664 6.518656 6.493495 1.394978 7.278693 7.878277 0.000000 4.555994 5.232799 5.364361 2.778156 5.463935 5.098036 2.415762 6.493853 6.645158 2.416054 5.565792 5.349264 6.217128 1.394657 7.461955 7.537880 1.394871 6.670056 7.352869 0.000000 4.556034 5.299914 5.548444 5.468086 2.784360 6.228349 6.835237 2.415836 6.078376 5.141116 2.416058 5.289804 7.282831 7.760909 1.394708 7.155016 6.320048 1.394981 7.696690 7.539396 0.000000 3.416152 2.419044 4.878787 4.298396 3.299517 6.100409 5.014344 4.389084 5.118261 4.833677 2.867385 1.395052 7.287919 6.068431 4.999056 6.488075 5.919971 3.734722 7.453360 6.463464 4.725805 0.000000 3.416239 2.419312 4.879081 3.311263 4.184053 5.808917 3.451313 5.531779 5.447432 3.971984 3.911058 1.394803 7.045793 4.207145 6.445021 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2.962700 3.150725 2.158347 4.588141 3.380684 1.085974 5.573780 3.997259 3.403380 5.223185 3.692999 4.360136 2.148758 6.885302 4.853747 3.875518 6.604691 5.007417 3.396531 7.327069 5.057216 3.520711 6.022243 4.804903 5.918066 3.335596 0.000000 2.903834 4.051545 2.754802 4.247183 2.165412 3.319005 5.361109 1.084721 3.136106 4.587296 3.407031 4.933205 4.086856 6.528065 2.139841 3.939775 5.909114 3.874174 4.353689 6.760361 3.390394 5.067238 6.060859 6.278019 7.104248 7.197879 3.667223 5.535115 0.000000 2.893176 2.740310 2.160399 4.465790 3.710529 3.404357 4.876330 3.822624 1.085831 5.597937 4.844493 3.998699 3.875631 6.260822 5.020841 2.147028 6.837801 5.836449 3.395659 7.119311 5.910520 4.474993 5.123923 5.858836 6.368256 6.677574 4.314344 4.372197 3.372094 0.000000 2.920443 4.108381 4.160263 2.173105 2.679076 4.286206 3.410727 3.552665 5.425412 1.082296 2.647302 4.225623 5.624430 3.871029 4.231520 6.534310 2.126761 3.506138 6.617754 3.380794 4.212200 4.783062 4.432484 5.448687 5.143649 5.610504 3.637445 4.318444 4.128392 5.736193 0.000000 2.921436 3.182479 4.643944 3.169457 2.172830 5.453419 4.328072 3.408349 5.468508 2.970686 1.083102 2.616236 6.808015 5.124243 3.867806 6.820085 4.043572 2.125192 7.398240 5.006673 3.377963 2.551496 3.121244 3.012058 3.507739 3.459647 5.257815 4.892345 4.321612 5.275169 2.554611 0.000000 4.898472 6.014372 3.396242 5.059153 5.865984 2.154253 5.086314 5.676890 3.875979 5.731139 7.145966 7.299050 1.086119 5.784587 6.839526 3.400216 6.358956 8.100361 2.153901 6.383000 7.967015 8.234392 7.851728 9.523857 9.194998 9.953649 2.458538 4.942616 4.853722 4.961727 6.057424 7.546726 0.000000 4.898129 5.157314 5.312103 3.391233 6.316916 5.081795 2.153992 7.363091 6.343642 3.875854 6.659879 5.468052 5.958107 1.086026 8.549261 7.065041 3.400096 7.951691 6.895055 2.153968 8.809025 6.802833 4.760411 7.444180 5.639016 6.940929 4.572042 2.472660 7.430966 6.816499 4.956958 6.103743 6.156549 0.000000 4.898360 5.874344 5.187001 6.067299 3.396066 5.683072 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2.511693 7.569521 9.227067 0.000000 5.807262 6.725722 6.584570 6.647972 3.926346 6.490034 7.851471 3.442003 7.671646 6.502095 3.442779 6.926316 7.515936 8.783392 2.180630 8.553597 7.606633 2.179872 8.487836 8.677296 1.095640 8.019669 6.492230 8.630631 7.239138 8.290208 5.856176 8.200826 4.346694 7.963664 5.749358 4.343110 7.734716 9.741952 2.513607 9.458623 7.791277 2.512628 9.353547 9.573580 0.000000 4.264588 2.576752 4.984532 5.392855 5.423699 6.392139 5.144535 5.802870 4.496369 6.779516 6.262759 2.171300 7.229008 6.383854 6.916227 5.626890 7.759476 7.306702 6.905334 7.591184 7.598487 1.095270 3.433149 2.183992 3.914742 3.454426 6.984758 4.199278 5.500284 3.464153 7.237533 6.345351 8.303217 6.558590 7.442693 5.691366 8.807400 8.077466 7.800596 8.543974 8.544555 0.000000 2.886151 2.825257 4.742276 3.086254 3.076593 5.669326 3.270565 4.228414 5.482549 4.013318 2.872900 2.193124 7.032744 4.291021 5.012512 6.882392 4.882186 3.939878 7.555923 4.999645 4.896479 3.447360 1.096969 3.915531 2.169536 3.442456 5.533836 3.145311 4.801317 5.138102 4.417308 2.456204 7.825832 4.855576 5.993878 7.586550 5.764855 4.342532 8.650354 5.940917 5.822138 4.346534 0.000000 6.159615 4.575657 7.272796 6.990653 7.003748 8.654770 6.516837 7.478952 6.959757 8.342680 7.461898 3.459350 9.619011 7.537083 8.344786 8.131333 9.159676 8.330702 9.389622 8.804858 8.741870 2.166604 3.915594 1.096952 3.433614 2.182390 9.094075 5.541939 7.408768 5.953498 8.884190 7.391100 10.670602 7.491149 8.901901 8.185578 10.210164 8.877077 10.303478 9.640698 9.556583 2.508527 5.012474 0.000000 5.279944 4.704245 7.088379 5.397904 5.372580 8.113553 5.156359 6.312772 7.615044 6.287574 4.950563 3.461883 9.450154 5.863480 6.827629 9.026059 6.880364 5.595683 9.856665 6.691180 6.510126 3.916558 2.169946 3.434745 1.097037 2.179345 8.011231 4.784234 6.882900 7.043078 6.767556 4.498451 10.280594 6.053170 7.708799 9.581993 7.726254 5.676001 10.939469 7.425189 7.205795 5.011692 2.482952 4.346562 0.000000 6.561012 5.376550 8.120265 7.010516 7.001450 9.369176 6.538611 7.700289 8.227211 8.164487 6.965891 3.970147 10.559554 7.337468 8.323599 9.562931 8.816542 7.651682 10.647700 8.446157 8.303966 3.450155 3.450420 2.189144 2.185624 1.095355 9.527661 5.792032 7.984602 7.387298 8.713867 6.692818 11.520693 7.288762 9.029763 9.856783 9.777193 7.901949 11.666026 9.178487 8.999261 4.361965 4.345957 2.522124 2.519322 0.000000 0.2041992 0.1545850 0.1494074 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= 295 295 295 295 296 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 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 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= 20100 NPrTT= 102080 LenC2= 17599 LenP2D= 53956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 8.23D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 294 294 294 294 294 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1320.50754748331 -1320.64677415848 -0.139226675177 -1320.57765429591 0.069119862577 -1319.62617430902 0.951479986881 -1319.62641311611 -0.000238807084 -1319.74377370640 -0.117360590294 -1320.11115849600 -0.367384789600 -1315.82551468045 4.285643815550 -1320.62840402050 -4.802889340050 -1320.82708180642 -0.198677785912 -1320.86732070161 -0.040238895197 -1321.01379602644 -0.146475324826 -1321.01574253024 -0.001946503804 -1321.01706588049 -0.001323350243 -1321.01713740884 -0.000071528353 -1321.01713927164 -0.000001862797 -1321.01714040662 -0.000001134988 -1321.01714057036 -0.000000163733 -1321.01714057543 -0.000000005070 -1321.01714057701 -0.000000001584 -1321.01714057724 -0.000000000226 -1321.01714057727 -0.000000000030 -1321.01714057723 0.000000000037 -1321.01714058 23 1.316896825123e+03 -7.865981754210e+03 2.838616341008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1147296697. IVT= 307546 IEndB= 307546 NGot= 4160749568 MDV= 3028204532 LenX= 3028204532 LenY= 3028109227 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= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25277026e+00 1.50679648e-01 1.59551454e+00 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 15 7 6 6 6 6 6 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 -0.005940099 -0.008625453 -0.015409176 -0.002096890 0.002224365 -0.053949121 0.009756893 0.005045992 0.002590899 0.007153540 0.003471151 0.028120916 0.012769978 0.003899093 0.021671916 0.006228056 -0.004372707 0.011836332 0.004758014 -0.010909375 -0.011053657 0.008907103 0.012182190 0.000231942 -0.002960411 0.010330026 -0.012134345 -0.003330648 -0.003729779 0.015647955 -0.016184302 -0.007728926 0.012222032 0.023190422 0.001859340 -0.004479183 0.007839955 -0.004938819 0.006586663 0.002937817 -0.007896680 -0.007303279 0.007958282 0.009603094 0.000382581 0.002360738 0.004537240 -0.008917722 -0.005672111 -0.002646378 0.010623252 -0.008656553 0.001911084 0.002218454 0.012530127 0.000361366 -0.002611505 -0.003218975 -0.010263544 0.008404936 -0.006243829 0.010561912 0.005348585 -0.013859635 0.018595704 -0.008625436 -0.011698814 -0.020070740 -0.001351245 -0.004355398 0.008350075 -0.002339562 -0.002148571 -0.008828085 -0.000192752 -0.018100192 -0.000515119 0.002349119 -0.004415819 -0.004009134 0.004998993 0.001858099 0.002568328 -0.006620397 0.007435446 -0.002169958 -0.002135807 -0.007348806 -0.000283377 -0.002551425 -0.000844650 0.009276059 0.000753214 -0.002279036 -0.005243444 -0.004241635 0.004018163 -0.002912200 0.003857532 0.001785402 -0.005459238 -0.003084716 0.004189974 0.004748700 0.001889948 0.001412929 0.003124075 -0.005265367 -0.002691815 -0.000023700 0.006126812 -0.006020721 -0.000643173 0.000786489 0.006573677 0.000324514 -0.001403380 -0.000915898 -0.005789649 0.003407246 -0.002318673 0.005229404 0.003675866 0.005462096 0.002449662 -0.000178954 0.006686221 -0.002479533 0.000257448 -0.004212777 0.006087748 -0.000612894 -0.003114903 -0.006666971 0.000300210 -0.007183407 -0.000535142 0.000172216 0.053949121 0.008970664 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1321.07199892862 -1321.07201226814 -0.000013339524 -1321.07201185640 0.000000411739 -1321.07201235653 -0.000000500125 -1321.07201237171 -0.000000015177 -1321.07201237673 -0.000000005025 -1321.07201237683 -0.000000000095 -1321.07201237672 0.000000000103 -1321.07201238 8 1.314758783426e+03 -7.670062350504e+03 2.741787449095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1147296697. IVT= 307546 IEndB= 307546 NGot= 4160749568 MDV= 3028204532 LenX= 3028204532 LenY= 3028109227 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= 47586 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74219 1.22735 0.95447 1.02517 0.96687 0.58859 1.83192 1.83093 1.83028 0.16435 0.16485 0.16460 0.59929 0.58627 0.58548 0.33410 0.38504 0.18369 1.15974 0.83033 0.84809 0.96513 0.96607 1.06602 0.89112 0.20949 0.41453 0.20487 1.17438 0.81396 0.73672 0.58266 0.87184 0.80148 0.92996 0.00698 0.25024 -0.06621 1.17440 0.81396 0.73432 0.58760 0.81047 0.88111 0.90104 0.20507 0.02321 -0.11330 1.17440 0.81397 0.73572 0.58857 0.84898 0.89683 0.84888 0.11723 -0.04194 0.03644 1.17439 0.81403 0.75416 0.53522 0.91235 0.76110 0.93798 -0.05673 0.22230 0.19709 1.17441 0.81401 0.75651 0.55946 0.76581 0.90121 0.93768 0.20471 -0.04096 0.23367 1.17440 0.81403 0.75584 0.55157 0.83289 0.89966 0.87388 0.21630 -0.02038 0.18273 1.17441 0.81401 0.75707 0.56405 0.93907 0.73007 0.93433 0.00637 0.20489 0.14842 1.17439 0.81402 0.75401 0.54722 0.78111 0.93001 0.90008 0.23037 0.07601 0.08679 1.17440 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0.80715 0.90983 -0.00055 0.27561 0.13714 1.17443 0.81417 0.75603 0.51417 0.91349 0.75763 0.92910 -0.03035 0.24989 0.12452 1.17443 0.81413 0.75508 0.52497 0.92021 0.75866 0.92199 0.07841 0.25320 0.04625 1.17438 0.81423 0.74962 0.52470 0.92420 0.78890 0.90128 0.13976 0.26078 -0.00164 0.51596 0.25027 0.51021 0.19830 0.51338 0.22149 0.50487 0.18063 0.51598 0.23566 0.51455 0.22171 0.51567 0.25273 0.51485 0.24806 0.51509 0.24975 0.51517 0.25174 0.51549 0.25105 0.51535 0.24939 0.51544 0.25310 0.51524 0.25107 0.51520 0.25020 0.51468 0.24982 0.51952 0.27214 0.51722 0.26748 0.51735 0.26960 0.51671 0.26440 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 P N C C C C C 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 0.834566 -0.555385 -0.102008 -0.017880 -0.019058 -0.251897 -0.306519 -0.280921 -0.272695 -0.294017 -0.305583 0.233024 -0.241729 -0.221711 -0.227286 -0.222719 -0.243049 -0.243339 -0.228578 -0.228844 -0.228224 -0.384563 -0.278425 -0.203095 -0.247319 -0.276203 0.233775 0.291484 0.265131 0.314494 0.248359 0.263742 0.231596 0.237092 0.235160 0.233085 0.233452 0.235254 0.231462 0.233687 0.234607 0.235499 0.208341 0.215299 0.213049 0.218889 0.00000 1.17812374e+00 -5.16845294e-02 1.78057772e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9945 -0.1314 4.5258 5.4283 -152.2946 -146.8861 -146.8362 5.0693 -7.4608 0.8990 -3.6223 1.7862 1.8361 5.0693 -7.4608 0.8990 65.3981 -19.7127 4.3887 -1.4925 16.9655 -1.6098 7.9515 4.5832 47.9639 -15.9089 -5064.3097 -3170.4167 -3376.9394 14.6546 -418.2489 -83.3481 -32.6450 -400.6694 -99.6465 -1694.2094 -1403.7124 -1127.9983 -18.6536 -156.1168 -104.0437 0 -1321.0720124 9.428E-9 1.297E-5 -2.6930863,1.3279873,1.365099,3.7688826,-5.5469509,0.6683529 C01 [X(C24H20N1P1)] 1.1781237 -0.0516845 1.7805777 @ -0.000014692 0.000004313 0.000031872 -0.000060275 0.000043403 -0.000006412 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-0.000004875 -0.000009018 0.000000174 0.000000611 -0.000000197 0.000004802 -0.000001205 0.000012755 0.000001446 0.000009512 0.000000207 0.000000641 -0.000004864 -0.000003459 0.000001052 0.000003220 0.000006083 -0.000000223 -0.000000903 -0.000005223 -0.000005488 -0.000007109 0.000000823 0.000000204 0.000001716 0.000003355 0.000004103 -0.000000070 -0.000001167 -0.000005843 -0.000006831 0.000002491 0.000001441 0.000003805 0.000004478 0.000002429 -0.000000665 -0.000004715 -0.000008344 -0.000002749 -0.000002940 -0.000019417 0.000002329 -0.000000541 -0.000003131 0.000002618 -0.000002277 0.000003209 0.000006051 -0.000004574 0.000005365 0.000012590 333.23726099999976 AuxInfo=1/0/N:26,19,20,21,24,25,13,16,14,17,15,18,22,23,6,9,7,10,8,11,12,3,4,5,2,1/E:(2,3,4)(5,6)(7,8,9,10,11,12)(13,14)(15,16,17,18,19,20)(22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.4/rA:46P4N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s5;s3;s4;s5;s2;s6;s7;s8;s9;s10;s11;s13s16;s14s17;s15s18;s12;s12;s22;s23;s24s25;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000075352 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C24H20NP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 333.23726099999976 0 1 AuxInfo=1/0/N:26,19,20,21,24,25,13,16,14,17,15,18,22,23,6,9,7,10,8,11,12,3,4,5,2,1/E:(2,3,4)(5,6)(7,8,9,10,11,12)(13,14)(15,16,17,18,19,20)(22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.4/rA:46P4N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s5;s3;s4;s5;s2;s6;s7;s8;s9;s10;s11;s13s16;s14s17;s15s18;s12;s12;s22;s23;s24s25;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28955.inp" -scrdir="/scratch/" chk=000075352-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000075352 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 31 14 12 12 12 12 12 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 30.9737634 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 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 2 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000158 0.000046 0.077392 0.025567 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.752771e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2292.4441085305 308 716 308 93 93 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 0 333.23726099999976 AuxInfo=1/0/N:26,19,20,21,24,25,13,16,14,17,15,18,22,23,6,9,7,10,8,11,12,3,4,5,2,1/E:(2,3,4)(5,6)(7,8,9,10,11,12)(13,14)(15,16,17,18,19,20)(22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.4/rA:46P4N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s5;s3;s4;s5;s2;s6;s7;s8;s9;s10;s11;s13s16;s14s17;s15s18;s12;s12;s22;s23;s24s25;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.689526 0.000000 1.863596 2.777529 0.000000 1.889470 3.021665 3.019732 0.000000 1.885578 3.089133 2.987085 3.010645 0.000000 2.861144 4.116946 1.414686 3.566515 3.384492 0.000000 2.824981 3.260453 3.924711 1.414561 4.214830 4.674283 0.000000 2.842373 3.758544 3.278987 4.288197 1.417137 3.506497 5.495079 0.000000 2.823477 2.940218 1.412852 4.031458 4.143062 2.456825 4.582361 4.244953 0.000000 2.909934 4.330522 3.677485 1.415500 3.386973 3.684061 2.455554 4.616696 4.889736 0.000000 2.893789 4.030554 4.244348 3.302337 1.416307 4.496568 4.431928 2.452198 5.462122 3.357666 0.000000 2.745410 1.411180 4.156543 3.685746 3.711043 5.445695 3.624485 4.461618 4.324637 5.003582 4.283038 0.000000 4.173862 5.209021 2.443746 4.847127 4.720078 1.413089 5.825133 4.597940 2.832786 4.904364 5.859260 6.596287 0.000000 4.157556 4.664849 5.110181 2.445140 5.372215 5.643561 1.412870 6.703177 5.782788 2.830789 5.358332 4.912803 6.705672 0.000000 4.168868 5.042455 4.645652 5.427847 2.450014 4.664854 6.664641 1.411819 5.609474 5.551574 2.828565 5.538641 5.646081 7.792939 0.000000 4.146691 4.340537 2.440469 5.196462 5.287808 2.829408 5.750531 5.180552 1.412642 5.860602 6.626160 5.707449 2.449879 6.821744 6.445581 0.000000 4.215733 5.465140 4.921805 2.445745 4.753337 4.855199 2.830471 6.006827 6.026895 1.413292 4.515016 6.001738 5.922675 2.449826 6.869021 6.912112 0.000000 4.204393 5.248717 5.369677 4.689805 2.449340 5.446831 5.821389 2.827251 6.577595 4.560353 1.412805 5.397018 6.711275 6.674134 2.447779 7.654175 5.613702 0.000000 4.683649 5.300502 2.820532 5.535197 5.527165 2.449831 6.288224 5.332399 2.451771 5.868371 6.796501 6.707578 1.414542 7.232024 6.465141 1.414973 6.868133 7.715171 0.000000 4.710665 5.602247 5.525396 2.824003 5.594147 5.720104 2.449967 6.920850 6.411243 2.450681 5.395046 5.965305 6.748624 1.414286 7.883079 7.340871 1.414781 6.586895 7.491120 0.000000 4.712115 5.671970 5.536013 5.593941 2.830706 5.519505 6.804412 2.449488 6.642239 5.530195 2.450287 5.943406 6.621599 7.782933 1.414722 7.579552 6.702470 1.413807 7.574038 7.740778 0.000000 4.016295 2.409230 5.123651 4.992226 5.015244 6.497241 4.720628 5.558622 4.930137 6.357687 5.644941 1.431786 7.501583 5.928901 6.592690 6.196988 7.297910 6.666547 7.375153 7.116428 7.090777 0.000000 3.231787 2.541469 4.973067 3.712489 3.711930 6.088646 3.647966 4.673395 5.445284 4.843430 3.783016 1.431771 7.377062 4.741493 5.523688 6.856126 5.712639 4.796269 7.707841 5.670674 5.579127 2.446588 0.000000 5.213944 3.718046 6.478984 5.997868 6.009555 7.828738 5.587889 6.583407 6.337016 7.321835 6.404558 2.472709 8.879926 6.641313 7.458564 7.600432 8.152549 7.302603 8.781897 7.856969 7.789119 1.407453 2.818674 0.000000 4.642794 3.807995 6.364629 4.992640 4.980770 7.498075 4.725885 5.859647 6.747407 6.063861 4.853129 2.475502 8.778999 5.616793 6.537231 8.148087 6.781335 5.655415 9.065504 6.586891 6.449561 2.819560 1.411368 2.436453 0.000000 5.486246 4.281656 7.025929 6.015042 6.012002 8.282163 5.605952 6.728935 7.143199 7.212346 6.086356 2.874792 9.465507 6.518051 7.448652 8.488846 7.941249 6.875882 9.558255 7.636276 7.518370 2.457296 2.456659 1.417875 1.413722 0.000000 3.006749 4.535523 2.188478 3.403946 3.059267 1.096186 4.684794 3.303203 3.452710 3.150017 3.918606 5.735415 2.175054 5.536085 4.279067 3.925488 4.317140 4.768876 3.440430 5.385642 4.923313 6.932896 6.132385 8.188066 7.528655 8.464914 0.000000 2.898868 2.721330 4.019462 2.173612 4.481785 5.032743 1.095987 5.662280 4.383966 3.443192 4.855413 2.920713 6.131992 2.187850 6.890097 5.611972 3.926361 6.245899 6.378662 3.448556 7.140683 3.813996 3.179370 4.676029 4.182019 4.846820 5.233120 0.000000 2.942685 3.632247 2.840162 4.616372 2.182339 3.148473 5.750938 1.095905 3.542173 5.085215 3.445486 4.536047 4.030541 7.028944 2.177370 4.343035 6.497073 3.923118 4.554280 7.348118 3.442147 5.465128 5.062684 6.607835 6.281866 6.978127 3.268742 5.801448 0.000000 2.892590 2.364736 2.156246 4.178397 4.371112 3.432900 4.475619 4.556207 1.095311 5.273495 5.647225 3.623273 3.927380 5.744097 5.929326 2.204183 6.382584 6.802694 3.459940 6.583843 6.924687 4.002517 4.895278 5.403933 6.095391 6.323895 4.336043 4.023159 3.893470 0.000000 3.067175 4.686324 3.611424 2.188281 3.011224 3.299208 3.451858 4.064182 4.964493 1.096021 2.968721 5.453253 4.513862 3.926752 4.854895 5.838160 2.174989 3.984416 5.654585 3.440932 4.823286 6.843578 5.305934 7.851556 6.564475 7.747906 2.502210 4.351122 4.595668 5.498270 0.000000 3.039694 4.129429 4.584057 2.840671 2.186684 4.899161 3.795554 3.448891 5.797050 2.836397 1.095952 4.232673 6.299353 4.546475 3.924487 7.017422 3.787821 2.173906 7.233085 4.545502 3.439841 5.633059 3.515629 6.301105 4.520281 5.850021 4.309709 4.322761 4.356132 5.918531 2.726223 0.000000 5.036541 6.211004 3.436202 5.531112 5.341866 2.175526 6.575581 5.159636 3.928260 5.329665 6.351636 7.575827 1.095478 7.330263 6.025059 3.443796 6.236912 7.070495 2.181436 7.181209 6.928092 8.539663 8.263334 9.904699 9.672020 10.430343 2.498846 7.001061 4.685398 5.022767 4.797440 6.805067 0.000000 4.998803 5.216303 5.940412 3.436987 6.314447 6.575068 2.175234 7.638949 6.436940 3.926096 6.303687 5.297433 7.574752 1.095312 8.750923 7.454370 3.443178 7.616014 7.970947 2.180550 8.743489 6.114343 5.135428 6.685244 5.812662 6.561413 6.555543 2.518823 7.924857 6.269064 5.022049 5.462027 8.237515 0.000000 5.014593 5.765353 5.219945 6.398244 3.441121 5.163252 7.634865 2.174232 6.030623 6.534325 3.923977 6.300775 5.935740 8.798621 1.095426 6.701140 7.866163 3.441640 6.662373 8.901747 2.181134 7.223871 6.406121 8.093616 7.376056 8.176012 4.875105 7.809839 2.502898 6.378009 5.796648 5.019898 6.249311 9.753166 0.000000 4.997972 4.885377 3.433000 6.069243 6.216428 3.924949 6.458896 6.062785 2.174741 6.833335 7.574244 6.164222 3.442987 7.518750 7.313737 1.095542 7.839488 8.606481 2.180606 8.148358 8.496027 6.420083 7.425961 7.790449 8.638212 8.814223 5.021015 6.179364 5.159023 2.544340 6.882515 7.956910 4.349930 8.040826 7.500137 0.000000 5.085216 6.450746 5.650255 3.438352 5.363201 5.340772 3.926129 6.531239 6.821900 2.176278 4.997991 7.013100 6.308538 3.443233 7.249391 7.599072 1.095660 5.907955 7.375383 2.180978 6.978258 8.339908 6.665343 9.187802 7.711026 8.923410 4.652245 5.022004 7.073977 7.282708 2.499518 4.316774 6.441497 4.349525 8.219555 8.565660 0.000000 5.066956 6.083103 6.335205 5.260504 3.440312 6.380948 6.291614 3.922765 7.571805 4.989633 2.174697 6.077584 7.657120 6.975702 3.441790 8.670997 5.834838 1.095534 8.711504 6.776767 2.180257 7.342237 5.262066 7.835547 5.940321 7.228352 5.625923 6.779016 5.018612 7.773846 4.465376 2.496411 7.962020 7.881762 4.348974 9.634344 6.017959 0.000000 5.779483 6.348703 3.916432 6.579453 6.576233 3.442125 7.294403 6.292953 3.444270 6.844928 7.838048 7.749323 2.179514 8.170878 7.345130 2.181226 7.770106 8.703130 1.095900 8.387140 8.487956 8.343800 8.785061 9.750334 10.132519 10.581581 4.343630 7.382866 5.473809 4.371231 6.604609 8.292959 2.512431 8.876703 7.439504 2.512974 8.210628 9.699424 0.000000 5.806092 6.657090 6.567628 3.919774 6.649367 6.691400 3.442535 7.977588 7.419149 3.442821 6.360957 6.958289 7.641654 2.180037 8.894734 8.283577 2.179795 7.481965 8.384483 1.095771 8.678659 8.057377 6.601635 8.719171 7.405806 8.437835 6.329132 4.355533 8.424428 7.595359 4.343920 5.462661 8.000243 2.512555 9.919464 9.064422 2.511693 7.569521 9.227067 0.000000 5.807262 6.725722 6.584571 6.647971 3.926346 6.490034 7.851472 3.442004 7.671646 6.502096 3.442780 6.926316 7.515936 8.783392 2.180630 8.553598 7.606633 2.179872 8.487836 8.677297 1.095641 8.019669 6.492230 8.630632 7.239138 8.290208 5.856177 8.200827 4.346694 7.963664 5.749358 4.343110 7.734716 9.741952 2.513608 9.458624 7.791277 2.512628 9.353548 9.573581 0.000000 4.264588 2.576751 4.984531 5.392855 5.423699 6.392139 5.144535 5.802870 4.496368 6.779516 6.262759 2.171300 7.229008 6.383853 6.916227 5.626890 7.759475 7.306702 6.905333 7.591184 7.598487 1.095270 3.433148 2.183993 3.914741 3.454426 6.984757 4.199277 5.500284 3.464152 7.237532 6.345352 8.303216 6.558589 7.442693 5.691366 8.807399 8.077465 7.800596 8.543973 8.544555 0.000000 2.886151 2.825258 4.742277 3.086254 3.076592 5.669327 3.270566 4.228415 5.482550 4.013318 2.872899 2.193124 7.032745 4.291022 5.012512 6.882393 4.882187 3.939877 7.555924 4.999645 4.896479 3.447360 1.096969 3.915531 2.169535 3.442456 5.533837 3.145311 4.801317 5.138102 4.417308 2.456205 7.825832 4.855577 5.993878 7.586550 5.764855 4.342532 8.650355 5.940918 5.822138 4.346534 0.000000 6.159615 4.575657 7.272796 6.990652 7.003748 8.654769 6.516837 7.478952 6.959757 8.342680 7.461898 3.459350 9.619011 7.537083 8.344786 8.131333 9.159675 8.330702 9.389622 8.804858 8.741869 2.166604 3.915594 1.096951 3.433613 2.182389 9.094075 5.541939 7.408768 5.953498 8.884190 7.391100 10.670602 7.491149 8.901901 8.185578 10.210164 8.877077 10.303479 9.640697 9.556583 2.508528 5.012474 0.000000 5.279945 4.704245 7.088379 5.397904 5.372580 8.113553 5.156359 6.312772 7.615044 6.287574 4.950563 3.461883 9.450154 5.863481 6.827629 9.026059 6.880364 5.595683 9.856665 6.691180 6.510126 3.916557 2.169946 3.434745 1.097037 2.179344 8.011232 4.784234 6.882900 7.043078 6.767556 4.498451 10.280594 6.053171 7.708799 9.581994 7.726255 5.676001 10.939470 7.425190 7.205795 5.011691 2.482952 4.346561 0.000000 6.561012 5.376551 8.120266 7.010516 7.001450 9.369176 6.538611 7.700289 8.227211 8.164488 6.965891 3.970147 10.559555 7.337469 8.323599 9.562932 8.816543 7.651683 10.647701 8.446158 8.303966 3.450155 3.450420 2.189144 2.185624 1.095355 9.527661 5.792033 7.984602 7.387298 8.713867 6.692819 11.520694 7.288763 9.029764 9.856784 9.777194 7.901949 11.666027 9.178488 8.999261 4.361965 4.345957 2.522124 2.519322 0.000000 C24H20NP 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 0 333.23726099999976 AuxInfo=1/0/N:26,19,20,21,24,25,13,16,14,17,15,18,22,23,6,9,7,10,8,11,12,3,4,5,2,1/E:(2,3,4)(5,6)(7,8,9,10,11,12)(13,14)(15,16,17,18,19,20)(22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.4/rA:46P4N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s5;s3;s4;s5;s2;s6;s7;s8;s9;s10;s11;s13s16;s14s17;s15s18;s12;s12;s22;s23;s24s25;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2041992 0.1545850 0.1494074 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= 20100 NPrTT= 102080 LenC2= 17599 LenP2D= 53956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 8.23D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 291 291 291 291 292 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1320.59388783668 -1320.74698099675 -0.153093160077 -1320.77999804695 -0.033017050196 -1319.81057705098 0.969420995969 -1320.98083137040 -1.170254319423 -1321.04108911281 -0.060257742407 -1321.06816368860 -0.027074575786 -1321.07168286541 -0.003519176815 -1321.07201241693 -0.000329551523 -1321.07203692023 -0.000024503298 -1321.07192687061 0.000110049619 -1321.07193561620 -0.000008745588 -1321.07193214797 0.000003468227 -1321.07193678332 -0.000004635342 -1321.07193690921 -0.000000125899 -1321.07193691489 -0.000000005678 -1321.07193691513 -0.000000000234 -1321.07193691516 -0.000000000035 -1321.07193691521 -0.000000000050 -1321.07193692 19 1.314759239086e+03 -7.670063148631e+03 2.741787864100e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307438 IEndB= 307438 NGot= 402653184 MDV= 402457559 LenX= 402457559 LenY= 402362254 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 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= 402652412 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 8.44D+02 1.29D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 1.74D+02 1.83D+00. 141 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 7.65D-01 8.54D-02. 138 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 2.36D-04 1.54D-03. 107 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 7.19D-08 3.60D-05. 14 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 1.27D-11 2.52D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 3.78D-15 5.93D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 685 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 300.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.368 -15.592 250.573 10.164 -5.983 299.076 641.706 -55.241 428.053 38.556 -25.169 639.836 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12087.900S 2017-06-10T12:33:32.000+02:00 -76.42867 -13.95738 -9.93198 -9.93016 -9.92860 -9.92491 -9.92441 -9.92282 -9.92228 -9.92154 -9.92134 -9.92133 -9.92102 -9.92068 -9.91873 -9.91869 -9.91838 -9.91753 -9.91723 -9.91430 -9.91125 -9.88182 -9.87999 -9.87634 -9.87361 -9.87149 -6.40406 -4.62033 -4.61941 -4.61922 -0.80956 -0.78914 -0.78746 -0.78398 -0.73637 -0.70757 -0.69180 -0.68910 -0.68684 -0.68510 -0.68402 -0.64711 -0.63720 -0.59518 -0.56305 -0.56092 -0.55556 -0.55180 -0.54757 -0.52947 -0.51693 -0.49731 -0.47957 -0.47720 -0.46109 -0.43919 -0.42156 -0.41994 -0.41579 -0.41252 -0.41051 -0.40731 -0.39366 -0.38982 -0.38764 -0.38629 -0.38261 -0.37900 -0.37249 -0.35536 -0.34674 -0.34412 -0.33767 -0.33495 -0.33228 -0.31832 -0.31718 -0.31311 -0.31024 -0.30428 -0.30109 -0.29199 -0.27698 -0.25082 -0.24323 -0.24261 -0.23989 -0.23817 -0.23450 -0.23349 -0.19882 -0.19718 -0.14622 -0.07042 -0.06569 -0.05621 -0.05298 -0.04956 -0.04173 -0.00972 0.00046 0.02522 0.04156 0.05401 0.05955 0.08170 0.08779 0.09489 0.09661 0.11253 0.11694 0.11993 0.12256 0.12432 0.12742 0.12821 0.13036 0.13281 0.13658 0.14074 0.14239 0.15008 0.15311 0.15670 0.16177 0.16499 0.17244 0.18278 0.18911 0.19881 0.20394 0.20780 0.21738 0.22220 0.22976 0.23319 0.23828 0.24653 0.25005 0.25428 0.25550 0.26126 0.26667 0.26943 0.27559 0.28097 0.28208 0.29143 0.29259 0.29607 0.30291 0.30388 0.31177 0.31611 0.32610 0.32988 0.33384 0.33788 0.34090 0.34441 0.34975 0.35194 0.35351 0.35743 0.36028 0.36473 0.36836 0.37195 0.37314 0.37992 0.38282 0.38568 0.38895 0.39233 0.39569 0.40189 0.40217 0.40556 0.40630 0.41321 0.41578 0.42061 0.42681 0.42994 0.43317 0.43691 0.43767 0.44471 0.45008 0.45451 0.45915 0.46684 0.46758 0.47924 0.48965 0.49448 0.50215 0.51050 0.51699 0.52209 0.54200 0.54252 0.55992 0.56967 0.58178 0.58855 0.59068 0.60527 0.60678 0.60957 0.61796 0.62239 0.62682 0.63189 0.63845 0.63985 0.64952 0.66179 0.67416 0.67647 0.67957 0.69563 0.70237 0.70655 0.71937 0.72582 0.73296 0.73512 0.76691 0.78211 0.80699 0.84478 0.85616 0.87891 0.88893 0.89487 0.90151 0.90897 0.91710 0.92358 0.93576 0.94023 0.95350 0.95957 0.97438 0.98317 0.98802 1.00086 1.00519 1.02062 1.03784 1.04553 1.04786 1.06189 1.06695 1.08985 1.10470 1.11696 1.12869 1.14548 1.15536 1.16742 1.18060 1.20987 1.21390 1.24777 1.28125 1.30234 1.33116 1.35372 1.36074 1.38337 1.39423 1.48846 1.49742 1.51648 1.52930 1.57278 4.84731 4.90460 4.95944 6.56907 22.30242 22.31018 22.31109 22.32526 22.52890 22.53575 22.54447 22.55237 22.55950 22.56270 22.57937 22.58285 22.62658 22.63685 22.65223 22.66295 22.67111 22.67378 22.67853 22.70836 22.76269 22.76705 22.77603 22.80345 31.62145 166.99792 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 P N C C C C C 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 0.834637 -0.555462 -0.102081 -0.017772 -0.018917 -0.251982 -0.306484 -0.280894 -0.272525 -0.293987 -0.305601 0.233015 -0.241676 -0.221771 -0.227308 -0.222671 -0.243101 -0.243408 -0.228612 -0.228887 -0.228186 -0.384419 -0.278609 -0.203149 -0.247282 -0.276220 0.233797 0.291502 0.265111 0.314440 0.248311 0.263740 0.231575 0.237112 0.235166 0.233067 0.233457 0.235258 0.231468 0.233702 0.234577 0.235468 0.208380 0.215312 0.213022 0.218887 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 24 25 26 P N C C C C C C C C C C C C C C C C C C C C C C C C 0.834637 -0.555462 -0.102081 -0.017772 -0.018917 -0.018185 -0.014982 -0.015783 0.041915 -0.045676 -0.041861 0.233015 -0.010101 0.015340 0.007858 0.010396 -0.009644 -0.008149 0.002857 0.004815 0.006391 -0.148951 -0.070230 0.012163 -0.034260 -0.057333 -0.00008 -1.65357397e+00 3.40650899e-02 -1.35137246e+00 3.50368056e+02 -1.55919698e+01 2.50573377e+02 1.01643780e+01 -5.98314632e+00 2.99075574e+02 -10.0286 -5.5765 -1.0017 -0.1121 -0.1110 7.5001 26.4719 30.5285 40.2163 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 26.0965 30.5270 40.2081 42.4244 48.7874 57.0049 59.0686 71.9675 76.2719 137.8291 152.6367 178.7948 202.2005 226.6661 228.1379 230.5194 266.3652 271.0329 280.0917 394.0884 401.4355 402.3603 410.8871 418.8178 436.7142 448.4774 490.9490 506.6702 512.6190 518.6807 565.7449 610.4722 611.3813 612.4608 614.5304 659.6115 682.1470 688.5563 694.2338 699.9380 700.9487 705.2054 715.2577 754.2657 755.9496 757.3955 763.8660 813.2717 854.9066 860.2669 866.1196 875.9018 921.3184 931.3725 934.0320 941.1993 952.5020 972.6198 977.6317 981.8306 985.3615 986.8296 988.2089 989.0365 990.1141 1001.7829 1004.3025 1014.6503 1018.2698 1018.5908 1020.4605 1021.8946 1071.7253 1074.7712 1075.4520 1078.7694 1081.4047 1083.3440 1090.4331 1162.0900 1172.0142 1175.0028 1175.1847 1179.1603 1184.2413 1191.7429 1194.2251 1273.6146 1303.6217 1307.4853 1312.7178 1316.5918 1368.0767 1374.4308 1377.8200 1381.7327 1423.0010 1427.1184 1427.9717 1439.1243 1464.1179 1465.8824 1466.8589 1468.2474 1564.2824 1582.5009 1586.4465 1587.7417 1592.8728 1593.1063 1595.9433 1602.1754 3110.7850 3118.6856 3123.6950 3125.5115 3126.5852 3131.3245 3132.1857 3133.3444 3133.7935 3141.1527 3142.0383 3143.9011 3147.3818 3151.6821 3152.1586 3153.4163 3161.3855 3165.4681 3166.4903 3166.9414 4.2001 4.4618 4.9100 5.0691 4.2871 4.7795 4.0832 4.6333 4.2412 5.2105 5.3761 4.6989 4.7179 4.9012 5.8566 5.3401 5.2789 4.8769 5.9286 2.7694 2.8374 2.8527 2.9179 5.8343 5.7247 5.2574 4.6320 3.2263 4.8680 4.2111 7.9108 6.5004 6.4619 6.4559 6.4913 6.7243 5.5694 1.8507 6.0999 2.0375 2.1486 2.1441 5.3741 1.6708 1.7032 1.7311 1.6290 1.2674 1.2530 1.2468 1.2417 1.5192 5.0851 1.5026 1.3679 1.3662 1.3564 1.2987 4.3030 1.5462 1.6200 4.1729 5.4593 2.1610 2.1989 1.3219 1.3209 1.3410 3.2638 3.2888 2.7703 2.1282 1.7038 2.1362 1.7769 1.9926 1.8702 1.6753 2.5311 1.0521 1.0625 1.0550 1.0552 1.1100 1.1242 1.1268 1.1282 3.6925 1.3894 1.4415 1.3453 1.3180 4.5574 7.2238 8.3124 9.0688 2.1021 2.1254 2.1266 2.7139 2.0568 2.0244 2.1709 2.1695 5.8980 5.8293 6.0876 6.1494 5.7951 5.8151 5.8842 6.1759 1.0839 1.0866 1.0857 1.0851 1.0850 1.0874 1.0879 1.0920 1.0888 1.0920 1.0919 1.0920 1.0942 1.0963 1.0963 1.0960 1.1007 1.1015 1.1015 1.1015 0.0017 0.0024 0.0047 0.0054 0.0060 0.0092 0.0084 0.0141 0.0145 0.0583 0.0738 0.0885 0.1136 0.1484 0.1796 0.1672 0.2207 0.2111 0.2740 0.2534 0.2694 0.2721 0.2902 0.6030 0.6433 0.6230 0.6578 0.4880 0.7537 0.6675 1.4918 1.4273 1.4231 1.4268 1.4443 1.7237 1.5269 0.5170 1.7322 0.5881 0.6220 0.6282 1.6199 0.5600 0.5735 0.5851 0.5600 0.4939 0.5395 0.5436 0.5488 0.6867 2.5431 0.7680 0.7031 0.7131 0.7251 0.7239 2.4231 0.8782 0.9267 2.3943 3.1411 1.2455 1.2700 0.7816 0.7850 0.8134 1.9939 2.0104 1.6997 1.3094 1.1530 1.4539 1.2108 1.3662 1.2886 1.1585 1.7732 0.8371 0.8599 0.8582 0.8586 0.9094 0.9289 0.9429 0.9480 3.5290 1.3912 1.4519 1.3659 1.3461 5.0257 8.0402 9.2974 10.2011 2.5080 2.5504 2.5549 3.3116 2.5978 2.5629 2.7521 2.7556 8.5032 8.6011 9.0270 9.1336 8.6631 8.6955 8.8303 9.3405 6.1797 6.2269 6.2419 6.2454 6.2493 6.2822 6.2880 6.3165 6.2998 6.3481 6.3514 6.3595 6.3863 6.4160 6.4180 6.4212 6.4812 6.5029 6.5072 6.5091 0.0497 0.0341 0.2851 0.0593 0.1154 0.1518 0.2283 0.3147 0.2423 4.2785 1.1409 2.1622 1.9428 4.5515 1.4327 1.0061 4.2102 1.5268 2.6982 0.0173 0.4066 0.1167 0.1263 11.6252 4.7308 11.0664 20.1682 5.1274 55.9115 99.1219 42.6963 1.5515 0.0537 0.5669 1.9780 0.1180 8.4885 47.5808 5.5130 43.5685 39.2578 69.2078 39.1983 17.7380 27.2316 53.0092 44.3071 0.2513 0.5698 0.2084 0.1727 6.3567 81.0263 11.8036 1.6889 0.8163 0.0624 0.4248 6.6167 2.2206 0.5842 1.5186 2.7835 0.2797 0.1785 0.0871 0.0093 1.2999 1.8337 2.6331 15.5389 12.5881 12.4219 33.8397 23.6429 15.7477 6.5161 6.4498 17.7157 0.9938 2.0059 0.2139 0.8915 17.4138 9.5885 11.7346 5.6884 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