Gaussian 09 GINC-KIMIK2023 CBGUSER 000040510 EM64L-G09RevD.01 7-May-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 270.22009999999983 0 1 AuxInfo=1/0/N:22,21,20,5,6,19,18,14,15,3,4,16,12,7,17,13,11,9,8,10,2,1/E:(4,5)(10,11)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:43ONCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s7;s8;s1s8;s9;s9;s12;s11;s10s14;s11;s13s16;s13;s17;s18;s19s20;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s12;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17081.inp" -scrdir="/scratch/" chk=000040510.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 000040510 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 16 14 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 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 22 22 22 10 22 3 4 7 5 23 24 6 25 26 6 27 28 29 30 8 31 32 9 10 11 12 15 14 16 13 33 17 18 15 34 35 17 36 19 20 37 21 38 21 39 40 41 42 43 1.3628 1.4259 1.4626 1.4627 1.4554 1.5215 1.0946 1.0976 1.5217 1.0959 1.0939 1.5255 1.0947 1.0964 1.0964 1.0948 1.4999 1.0969 1.0954 1.4047 1.3951 1.4122 1.4049 1.3912 1.4048 1.4049 1.405 1.0867 1.4123 1.4046 1.395 1.0881 1.0867 1.4048 1.0901 1.4047 1.3951 1.0881 1.3951 1.0881 1.3913 1.086 1.086 1.095 1.0943 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 3 4 2 2 2 5 5 23 2 2 2 6 6 25 3 3 3 6 6 27 4 4 4 5 5 29 2 2 2 8 8 31 7 7 9 8 8 11 1 1 8 9 9 14 9 9 13 12 12 17 11 11 15 10 10 14 11 11 17 13 13 16 13 13 20 17 17 21 18 18 21 19 19 20 1 1 1 41 41 42 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 22 22 22 22 4 7 7 5 23 24 23 24 24 6 25 26 25 26 26 6 27 28 27 28 28 5 29 30 29 30 30 8 31 32 31 32 32 9 10 10 11 12 12 8 15 15 14 16 16 13 33 33 17 18 18 15 34 34 14 35 35 17 36 36 16 19 19 20 37 37 21 38 38 21 39 39 20 40 40 41 42 43 42 43 43 117.0073 105.0478 112.4461 112.4432 102.9237 112.1534 111.8398 111.6024 109.6696 108.5858 102.9599 112.1956 113.77 107.4102 110.0092 110.0873 105.154 111.5209 110.8047 111.7484 109.7595 107.869 105.1709 110.8224 111.6175 109.6834 111.7304 107.8311 112.0319 110.085 110.642 110.5532 111.1125 101.9823 121.3323 117.9312 120.7364 119.2784 121.4175 119.304 120.9836 119.0312 119.9851 119.2683 119.3095 121.4222 121.388 121.8262 116.7727 119.302 121.422 119.276 120.7335 120.525 118.7415 119.9983 120.4515 119.5502 121.3896 119.3005 119.31 119.3069 119.2677 121.4254 120.7365 120.5694 118.694 120.741 120.5206 118.7384 119.9931 119.9743 120.0326 119.9856 119.976 120.0384 112.1845 109.3667 108.306 109.4391 108.7956 108.6795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 22 22 10 10 10 4 4 4 7 7 7 3 3 3 7 7 7 3 3 3 4 4 4 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 2 2 31 31 32 32 7 7 10 10 7 7 9 9 8 8 12 12 8 8 11 11 1 1 8 8 9 9 16 16 9 9 14 14 9 9 33 33 12 12 18 18 12 12 17 17 11 11 34 34 11 11 36 36 13 13 16 16 13 13 37 37 17 17 38 38 18 18 39 39 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 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 20 20 20 20 10 10 22 22 22 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 15 41 42 43 5 23 24 5 23 24 6 25 26 6 25 26 8 31 32 8 31 32 6 27 28 6 27 28 6 27 28 5 29 30 5 29 30 5 29 30 4 29 30 4 29 30 4 29 30 9 10 9 10 9 10 11 12 11 12 1 15 1 15 14 16 14 16 13 33 13 33 14 35 14 35 15 34 15 34 17 36 17 36 17 18 17 18 16 19 16 19 20 37 20 37 10 35 10 35 13 19 13 19 21 38 21 38 21 39 21 39 20 40 20 40 19 40 19 40 -90.0033 89.9514 37.8894 -83.7319 157.9825 -42.2659 -162.3496 75.3804 -164.8672 75.049 -47.221 42.1287 -73.0535 161.1423 164.732 49.5497 -76.2544 -179.9952 56.5536 -55.4067 61.6739 -61.7774 -173.7376 25.2266 146.5216 -93.3014 145.6894 -93.0156 27.1614 -93.9403 27.3547 147.5317 -24.874 93.5825 -146.2117 93.7083 -147.8352 -27.6294 -146.4733 -28.0167 92.189 -0.2159 -119.4357 121.0481 -121.362 119.4181 -0.0981 119.0125 -0.2074 -119.7236 89.9993 -90.105 -146.8132 33.0825 -34.3278 145.568 179.9005 -0.0922 0.0076 -179.985 0.0517 -179.9026 179.9481 -0.0062 -0.0061 -179.9985 179.9867 -0.0057 179.9933 -1.3635 0.0007 178.6439 -179.9519 0.0803 0.0032 -179.9646 0.0033 179.9968 179.9955 -0.011 0.0034 179.9995 -179.9889 0.0073 0.0068 -179.9865 -178.702 1.3047 -0.0091 -179.993 179.9843 0.0004 179.9954 -0.008 0.0022 179.9988 -0.0018 179.9663 -179.9954 -0.0273 0.0041 179.9877 -179.9921 -0.0085 -0.0026 179.9982 -179.9861 0.0146 -0.0026 179.9964 -179.9993 -0.0002 0.0022 -179.9971 -179.9985 0.0021 0.0004 179.9998 -179.9986 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 13431 LenP2D= 42683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.27D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00337 0.00463 0.00559 0.00963 0.00982 0.01529 0.01619 0.01968 0.01989 0.02002 0.02005 0.02007 0.02025 0.02033 0.02038 0.02066 0.02084 0.02088 0.02091 0.02094 0.02154 0.02159 0.02167 0.02172 0.02184 0.02224 0.02366 0.02496 0.02609 0.03574 0.04589 0.05052 0.05174 0.05503 0.05645 0.06013 0.06087 0.06258 0.06366 0.07099 0.07148 0.08157 0.08338 0.09303 0.09629 0.10167 0.10280 0.10730 0.11493 0.13348 0.13812 0.14901 0.15648 0.15919 0.15964 0.15997 0.16000 0.16000 0.16007 0.16017 0.16209 0.17317 0.20262 0.20653 0.22000 0.22333 0.22471 0.23195 0.23253 0.23892 0.24277 0.24634 0.24977 0.25134 0.26140 0.27333 0.28328 0.28807 0.30160 0.32097 0.33214 0.33843 0.34024 0.34077 0.34090 0.34161 0.34266 0.34271 0.34277 0.34280 0.34344 0.34384 0.34511 0.34617 0.34803 0.34874 0.35009 0.35028 0.35034 0.35083 0.35276 0.35279 0.35299 0.35573 0.37732 0.39023 0.39809 0.41015 0.41697 0.42119 0.42878 0.43780 0.43969 0.44655 0.44798 0.45027 0.45645 0.45791 0.45947 0.46156 0.48702 0.49559 0.57374 RFO step: Lambda=-2.21092230D-07. 1 2 3 0.00110994 0.00000110 0.00000000 0.00000102 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.66775 2.76612 2.80787 2.80908 2.80907 2.93389 2.08926 2.11945 2.92834 2.11631 2.08495 2.96412 2.08658 2.08515 2.08495 2.08645 2.87632 2.10472 2.09669 2.73778 2.65444 2.76267 2.68389 2.72108 2.71439 2.67759 2.67700 2.06806 2.75905 2.72532 2.62339 2.07196 2.06689 2.67400 2.07449 2.72409 2.62948 2.07222 2.62933 2.07297 2.72114 2.07067 2.07063 2.09259 2.09239 2.07931 2.06747 1.82920 1.98019 2.01169 1.81224 1.93258 1.94370 1.97636 1.92127 1.87858 1.79995 1.94288 1.92981 1.92952 1.97953 1.88260 1.82697 1.93900 1.93294 1.96015 1.92648 1.87907 1.82639 1.92288 1.94554 1.92362 1.96366 1.88203 1.98179 1.93829 1.86711 1.89875 1.90150 1.87288 2.11267 2.09903 2.07072 2.09240 2.12693 2.06385 2.03587 2.12411 2.12320 2.07123 2.09298 2.11898 2.12574 2.06966 2.08651 2.08936 2.12583 2.06798 2.11254 2.07541 2.09523 2.09602 2.09923 2.08792 2.12314 2.07746 2.08258 2.07118 2.07621 2.13577 2.11197 2.06866 2.10256 2.10939 2.07193 2.10187 2.10157 2.09862 2.08299 2.09923 2.09998 2.08398 1.94846 1.94814 1.82968 1.91381 1.91119 1.91058 -3.12369 0.01527 1.06701 -1.08188 3.13460 -0.72221 -2.84882 1.34473 -2.93133 1.22524 -0.86439 0.75534 -1.31385 2.87702 2.94484 0.87565 -1.21666 -3.12641 1.01043 -1.02809 1.04757 -1.09877 -3.13729 0.39530 2.51486 -1.68092 2.49250 -1.67112 0.41628 -1.68704 0.43253 2.51993 -0.48199 1.58546 -2.60900 1.59648 -2.61925 -0.53053 -2.56970 -0.50225 1.58647 0.05328 -2.01366 2.16836 -2.05230 2.16394 0.06278 2.13386 0.06691 -2.03425 1.13151 -2.05262 -2.98376 0.11530 -0.94724 2.15182 3.07414 -0.06496 -0.02559 3.11849 0.05557 -3.08339 -3.12754 0.01668 0.01724 -3.12386 -3.12676 0.01533 3.12445 -0.07176 -0.01469 3.07228 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2.06801 2.75917 2.72539 2.62337 2.07194 2.06689 2.67389 2.07451 2.72412 2.62942 2.07224 2.62927 2.07299 2.72120 2.07067 2.07063 2.09262 2.09259 2.07929 2.06749 1.82926 1.98011 2.01175 1.81226 1.93244 1.94378 1.97639 1.92132 1.87857 1.79986 1.94298 1.92973 1.92963 1.97961 1.88250 1.82711 1.93892 1.93302 1.96003 1.92651 1.87903 1.82632 1.92281 1.94553 1.92367 1.96364 1.88212 1.98162 1.93821 1.86683 1.89886 1.90184 1.87299 2.11266 2.09907 2.07070 2.09241 2.12714 2.06363 2.03620 2.12387 2.12312 2.07116 2.09300 2.11903 2.12591 2.06966 2.08633 2.08935 2.12592 2.06791 2.11257 2.07542 2.09519 2.09616 2.09919 2.08783 2.12326 2.07735 2.08258 2.07110 2.07616 2.13589 2.11206 2.06854 2.10258 2.10947 2.07178 2.10193 2.10154 2.09862 2.08302 2.09921 2.09997 2.08400 1.94848 1.94819 1.83015 1.91347 1.91123 1.91036 -3.12452 0.01458 1.06489 -1.08363 3.13282 -0.72167 -2.84825 1.34536 -2.93086 1.22574 -0.86383 0.75559 -1.31372 2.87727 2.94507 0.87576 -1.21644 -3.12529 1.01161 -1.02684 1.04865 -1.09764 -3.13609 0.39424 2.51370 -1.68214 2.49129 -1.67243 0.41491 -1.68821 0.43126 2.51860 -0.48288 1.58456 -2.60984 1.59571 -2.62003 -0.53124 -2.57048 -0.50303 1.58576 0.05445 -2.01241 2.16947 -2.05105 2.16527 0.06397 2.13521 0.06835 -2.03295 1.13101 -2.05308 -2.98440 0.11469 -0.94750 2.15159 3.07474 -0.06423 -0.02503 3.11919 0.05481 -3.08430 -3.12828 0.01580 0.01733 -3.12366 -3.12679 0.01541 3.12419 -0.07216 -0.01483 3.07201 -3.13743 -0.00108 0.00155 3.13790 0.00015 3.14005 3.14112 -0.00217 -0.00440 3.13872 3.13782 -0.00225 0.00321 3.13920 -3.08311 0.05288 0.00812 -3.14076 -3.12806 0.00625 3.14120 -0.00001 -0.00593 3.13605 -0.00967 3.13714 3.13364 -0.00274 -0.00739 -3.14144 3.13267 -0.00137 -0.00256 3.14046 3.13147 -0.00870 0.00179 -3.14037 -3.14019 0.00083 -0.00165 -3.14145 3.13849 -0.00131 0.00210 -3.14127 -3.13892 0.00089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000021 0.006801 0.001110 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.033503e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 22 22 22 10 22 3 4 7 5 23 24 6 25 26 6 27 28 29 30 8 31 32 9 10 11 12 15 14 16 13 33 17 18 15 34 35 17 36 19 20 37 21 38 21 39 40 41 42 43 1.4117 1.4638 1.4859 1.4865 1.4865 1.5525 1.1056 1.1216 1.5496 1.1199 1.1033 1.5685 1.1042 1.1034 1.1033 1.1041 1.5221 1.1138 1.1095 1.4488 1.4047 1.4619 1.4203 1.4399 1.4364 1.4169 1.4166 1.0944 1.46 1.4422 1.3882 1.0964 1.0938 1.415 1.0978 1.4415 1.3915 1.0966 1.3914 1.097 1.44 1.0958 1.0957 1.1074 1.1072 1.1003 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 10 3 3 4 2 2 2 5 5 23 2 2 2 6 6 25 3 3 3 6 6 27 4 4 4 5 5 29 2 2 2 8 8 31 7 7 9 8 8 11 1 1 8 9 9 14 9 9 13 12 12 17 11 11 15 10 10 14 11 11 17 13 13 16 13 13 20 17 17 21 18 18 21 19 19 20 1 1 1 41 41 42 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 22 22 22 22 4 7 7 5 23 24 23 24 24 6 25 26 25 26 26 6 27 28 27 28 28 5 29 30 29 30 30 8 31 32 31 32 32 9 10 10 11 12 12 8 15 15 14 16 16 13 33 33 17 18 18 15 34 34 14 35 35 17 36 36 16 19 19 20 37 37 21 38 38 21 39 39 20 40 40 41 42 43 42 43 43 118.4571 104.8056 113.4566 115.2614 103.8339 110.7287 111.3661 113.2371 110.0809 107.6346 103.1298 111.3187 110.5698 110.5534 113.4189 107.8652 104.6779 111.0967 110.7492 112.3082 110.379 107.663 104.6442 110.1726 111.4712 110.215 112.5094 107.8325 113.5482 111.0561 106.9774 108.7904 108.948 107.3079 121.0469 120.2657 118.6438 119.8855 121.8643 118.2501 116.6469 121.7025 121.6504 118.6726 119.9188 121.4086 121.7957 118.5826 119.5484 119.7115 121.8012 118.4865 121.0396 118.9124 120.0479 120.0931 120.2772 119.6289 121.6468 119.0298 119.3233 118.6698 118.9581 122.3707 121.0071 118.5254 120.4675 120.8589 118.7128 120.4282 120.4112 120.2421 119.3467 120.2771 120.3198 119.403 111.6383 111.6205 104.8331 109.653 109.5029 109.4684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 22 22 10 10 10 4 4 4 7 7 7 3 3 3 7 7 7 3 3 3 4 4 4 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 2 2 31 31 32 32 7 7 10 10 7 7 9 9 8 8 12 12 8 8 11 11 1 1 8 8 9 9 16 16 9 9 14 14 9 9 33 33 12 12 18 18 12 12 17 17 11 11 34 34 11 11 36 36 13 13 16 16 13 13 37 37 17 17 38 38 18 18 39 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 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 20 20 20 10 10 22 22 22 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 15 41 42 43 5 23 24 5 23 24 6 25 26 6 25 26 8 31 32 8 31 32 6 27 28 6 27 28 6 27 28 5 29 30 5 29 30 5 29 30 4 29 30 4 29 30 4 29 30 9 10 9 10 9 10 11 12 11 12 1 15 1 15 14 16 14 16 13 33 13 33 14 35 14 35 15 34 15 34 17 36 17 36 17 18 17 18 16 19 16 19 20 37 20 37 10 35 10 35 13 19 13 19 21 38 21 38 21 39 21 39 20 40 20 40 19 40 19 -178.9745 0.8747 61.1352 -61.9874 179.5991 -41.3793 -163.2253 77.0476 -167.953 70.2011 -49.5261 43.2776 -75.2782 164.8413 168.727 50.1712 -69.7093 -179.1302 57.8937 -58.905 60.0216 -62.9546 -179.7532 22.6488 144.0909 -96.3098 142.8096 -95.7482 23.8511 -96.6601 24.7821 144.3814 -27.6162 90.84 -149.4849 91.4718 -150.0721 -30.397 -147.233 -28.7768 90.8983 3.0529 -115.3745 124.2381 -117.5881 123.9846 3.5972 122.2611 3.8337 -116.5537 64.8306 -117.6066 -170.9568 6.606 -54.2728 123.29 176.1351 -3.7221 -1.4664 178.6764 3.1841 -176.6652 -179.1951 0.9556 0.9877 -178.984 -179.15 0.8783 179.0175 -4.1118 -0.8419 176.0288 -179.7823 -0.1047 0.0594 179.737 0.0352 179.9506 180.0064 -0.0782 -0.2491 179.8353 179.78 -0.1355 0.1755 179.8529 -176.6657 3.0117 0.4713 -179.9486 -179.2168 0.3633 179.9787 0.0003 -0.3402 179.6815 -0.5639 179.7564 179.5216 -0.1581 -0.4271 -179.9921 179.4882 -0.0768 -0.1535 179.932 179.4103 -0.5042 0.0997 -179.9333 -179.9224 0.0447 -0.0914 -179.9895 179.8217 -0.0764 0.1222 -179.9789 -179.8452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.22009999999983 AuxInfo=1/0/N:22,21,20,5,6,19,18,14,15,3,4,16,12,7,17,13,11,9,8,10,2,1/E:(4,5)(10,11)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:43ONCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s7;s8;s1s8;s9;s9;s12;s11;s10s14;s11;s13s16;s13;s17;s18;s19s20;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s12;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.401510 0.000000 4.424473 1.462565 0.000000 2.917545 1.462657 2.321477 0.000000 5.120901 2.334380 1.521469 2.420275 0.000000 4.352605 2.335215 2.419824 1.521692 1.525513 0.000000 2.803612 1.455359 2.425406 2.425441 3.663610 3.663947 0.000000 2.400215 2.450613 3.762624 2.935107 4.763043 4.364794 1.499906 0.000000 3.683181 3.311686 4.610355 3.983658 5.585303 5.260519 2.532584 1.404672 0.000000 1.362825 3.260619 4.549201 3.131700 5.357968 4.642688 2.481178 1.395077 2.433604 0.000000 4.171209 4.547744 5.924372 4.937607 6.777660 6.238116 3.818636 2.430549 1.412177 2.808501 0.000000 4.850473 3.515847 4.557117 4.552875 5.589684 5.589416 2.918139 2.450389 1.404943 3.724709 2.431100 0.000000 6.110252 4.830148 5.820221 5.830097 6.764910 6.772865 4.322727 3.739170 2.450278 4.883871 2.828049 1.404951 0.000000 3.649874 5.017017 6.439420 5.040209 7.194975 6.420864 4.285206 2.785930 2.430509 2.412942 1.404772 3.710879 4.232754 0.000000 2.373401 4.494639 5.859372 4.265128 6.574942 5.712136 3.768624 2.412835 2.808293 1.391233 2.433604 4.213178 5.080947 1.395016 0.000000 5.576059 5.615745 6.934787 6.125881 7.767958 7.309517 4.963686 3.710842 2.431104 4.213312 1.404868 2.787539 2.431140 2.450468 3.724672 0.000000 6.416172 5.748451 6.907802 6.519158 7.778466 7.557217 5.182078 4.232670 2.828065 5.081001 2.450131 2.431179 1.412289 3.739148 4.883724 1.404836 0.000000 7.300851 5.543818 6.276874 6.697678 7.199075 7.446629 5.176435 4.900818 3.739183 6.148797 4.232631 2.450430 1.404650 5.637370 6.456195 3.710833 2.430597 0.000000 7.801522 7.063861 8.167450 7.851530 8.994770 8.810569 6.550509 5.637358 4.232719 6.456339 3.739131 3.710903 2.430556 4.900901 6.148761 2.450433 1.404722 2.785943 0.000000 8.534704 6.895852 7.640877 7.995136 8.497960 8.712218 6.542585 6.148769 4.883842 7.317413 5.080936 3.724724 2.433575 6.456315 7.448408 4.213258 2.808480 1.395064 2.412923 0.000000 8.753191 7.558060 8.486554 8.503350 9.313350 9.326167 7.131161 6.456345 5.081083 7.448585 4.883833 4.213375 2.808482 6.148887 7.317403 3.724755 2.433713 2.412993 1.395088 1.391317 0.000000 1.425928 4.284399 5.040643 4.020929 5.920416 5.381816 3.403368 3.238742 4.484479 2.378124 4.982834 5.570123 6.830129 4.449179 3.209818 6.351264 7.167146 7.973229 8.536984 9.214888 9.463803 0.000000 5.257155 2.131789 1.094570 3.291995 2.176970 3.328185 2.836041 4.190638 4.786927 5.201397 6.166490 4.409929 5.550779 6.882755 6.476174 7.019611 6.776614 5.775511 7.947753 7.116008 8.094792 5.798066 0.000000 4.262935 2.130333 1.097633 2.715166 2.154972 2.947613 2.621844 4.048318 5.087749 4.649795 6.388752 5.170677 6.499390 6.770809 6.027401 7.497183 7.561287 7.007533 8.863438 8.394610 9.229319 4.598849 1.780094 0.000000 2.387719 2.133376 2.698173 1.095857 2.918474 2.124700 2.642677 3.203520 4.472326 3.067922 5.378715 5.190156 6.533256 5.279807 4.267097 6.675427 7.184094 7.458511 8.558191 8.783416 9.270683 3.284862 3.754801 2.637930 0.000000 2.822735 2.150746 3.299475 1.093875 3.318946 2.156669 2.866902 2.802760 3.680756 2.785164 4.376009 4.435831 5.601278 4.348069 3.643506 5.543664 6.080661 6.596291 7.386455 7.809796 8.155463 4.154636 4.163262 3.775649 1.794679 0.000000 5.681792 3.248733 2.176072 3.189229 1.094722 2.182473 4.435706 5.629575 6.555051 6.119341 7.761394 6.582018 7.785320 8.109444 7.379725 8.798431 8.825033 8.184191 10.052369 9.493923 10.351319 6.322657 2.755418 2.343345 3.384931 4.148498 0.000000 5.962875 2.873908 2.168376 3.155276 1.096370 2.158724 4.250027 5.267582 5.858363 6.012782 7.039159 5.653174 6.674012 7.602125 7.152388 7.875207 7.731192 6.942226 8.845157 8.165852 9.037986 6.845178 2.363060 3.017629 3.861302 3.861567 1.771158 0.000000 4.976902 2.877443 3.157248 2.168814 2.157774 1.096395 4.253288 4.730695 5.396912 5.055676 6.258125 5.656200 6.689393 6.494737 5.953835 7.197516 7.401623 7.322949 8.568817 8.497703 9.060882 6.151628 3.873855 3.888468 2.995389 2.339106 2.902194 2.265460 0.000000 4.595828 3.248873 3.186484 2.177502 2.182282 1.094764 4.435056 5.110229 6.129024 5.145712 7.033793 6.581166 7.795572 7.043334 6.181480 8.174229 8.525181 8.516497 9.799107 9.786746 10.368865 5.534836 4.158751 3.417343 2.306312 2.731121 2.336466 2.904525 1.770785 0.000000 2.459865 2.101868 2.658568 2.699257 3.911533 3.929112 1.096947 2.146690 3.376069 2.626138 4.534691 3.892733 5.286710 4.763302 3.990694 5.765854 6.092196 6.141119 7.469618 7.505067 8.084371 2.671317 3.209738 2.383431 2.455224 3.295966 4.459319 4.697413 4.721552 4.481543 0.000000 3.775000 2.107615 2.657897 3.375361 4.080384 4.415776 1.095421 2.152511 2.710887 3.336653 4.088222 2.614756 3.944540 4.807026 4.512028 5.032101 4.992447 4.588632 6.287332 5.971061 6.699310 4.144505 2.635651 2.863152 3.642178 3.862985 4.821375 4.515609 4.964938 5.253566 1.703577 0.000000 5.025179 3.046960 3.810770 4.319318 4.927911 5.198163 2.585389 2.724275 2.182856 4.113408 3.430266 1.086653 2.128405 4.608197 4.880323 3.873273 3.395966 2.636766 4.557007 4.027345 4.808187 5.672850 3.485168 4.444936 4.965645 4.451804 5.871661 4.950824 5.348723 6.217853 3.558602 2.007906 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3.0766 -7.8444 1.5890 -8.0048 3.3798 70.3423 -32.3446 -1.8055 16.4006 -1.0545 5.2555 -5.4320 -9.3437 2.8625 25.0361 -6542.5513 -2548.3057 -635.7759 98.4150 -128.7175 103.0069 54.4860 7.0825 -13.7385 -1511.0526 -1306.0254 -539.4670 5.9306 -16.6294 17.3696 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22009999999983 AuxInfo=1/0/N:22,21,20,5,6,19,18,14,15,3,4,16,12,7,17,13,11,9,8,10,2,1/E:(4,5)(10,11)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:43ONCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s7;s8;s1s8;s9;s9;s12;s11;s10s14;s11;s13s16;s13;s17;s18;s19s20;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s12;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.830967 0.000000 4.802939 1.485859 0.000000 3.804671 1.486504 2.355061 0.000000 5.818827 2.391939 1.552549 2.467921 0.000000 5.314104 2.378551 2.470799 1.549611 1.568545 0.000000 2.806368 1.486498 2.485123 2.511041 3.761604 3.765496 0.000000 2.396819 2.516805 3.850096 3.053995 4.893641 4.490096 1.522085 0.000000 3.725910 3.186938 4.563076 3.785060 5.447234 5.006853 2.586549 1.448769 0.000000 1.411713 3.582697 4.844606 3.710389 5.839546 5.252988 2.538704 1.404671 2.454196 0.000000 4.262414 4.563228 5.985240 4.910474 6.785769 6.156652 3.921757 2.519304 1.461944 2.850947 0.000000 4.904166 3.156127 4.320629 4.018670 5.093916 4.889107 2.986246 2.507692 1.420253 3.767697 2.473851 0.000000 6.179330 4.464232 5.546521 5.226969 6.151209 5.918457 4.401515 3.810469 2.478718 4.932693 2.859907 1.416607 0.000000 3.748687 5.211513 6.646199 5.325453 7.478988 6.719481 4.393667 2.873091 2.493113 2.450554 1.436393 3.778611 4.296048 0.000000 2.490547 4.830492 6.183834 4.833384 7.084665 6.338458 3.875280 2.483788 2.855182 1.439934 2.459031 4.274592 5.136475 1.388240 0.000000 5.679127 5.544262 6.918459 5.935982 7.608173 6.998652 5.077613 3.811301 2.492250 4.267792 1.416919 2.841056 2.473114 2.488409 3.756295 0.000000 6.518351 5.538445 6.770143 6.100663 7.370674 6.928709 5.301107 4.337654 2.889211 5.145171 2.472624 2.487705 1.460027 3.789905 4.931604 1.415018 0.000000 7.402127 5.099656 5.903685 5.953130 6.350061 6.332973 5.283749 5.005571 3.804422 6.237922 4.301634 2.497971 1.442177 5.737899 6.552916 3.779659 2.494015 0.000000 7.944697 6.851280 8.013545 7.398168 8.513464 8.088881 6.700342 5.778767 4.330169 6.560228 3.802731 3.793217 2.499541 4.991281 6.234730 2.502888 1.441525 2.845838 0.000000 8.634515 6.466109 7.266125 7.239118 7.621556 7.554734 6.645681 6.250440 4.945199 7.399133 5.138647 3.766359 2.466485 6.546682 7.532563 4.271381 2.856790 1.391460 2.455554 0.000000 8.876036 7.239933 8.226043 7.885765 8.624116 8.361053 7.264080 6.580211 5.160334 7.539785 4.936592 4.279798 2.863310 6.230403 7.395593 3.767506 2.464043 2.457269 1.391383 1.439965 0.000000 1.463768 5.245910 6.166383 5.022359 7.101422 6.488312 4.268106 3.737152 4.924882 2.470799 5.140348 6.211236 7.403478 4.254799 2.866627 6.527523 7.548940 8.697097 8.933038 9.869929 9.976884 0.000000 5.437420 2.143124 1.105587 3.327824 2.233195 3.388852 2.840582 4.226636 4.752692 5.363351 6.213478 4.265133 5.386207 7.018020 6.675484 7.026387 6.714479 5.552312 7.882975 6.895078 7.962206 6.844050 0.000000 4.536981 2.163325 1.121566 2.766954 2.205459 3.038971 2.698619 4.147769 5.129553 4.897751 6.513841 5.117803 6.427801 6.982152 6.312997 7.582944 7.581655 6.890071 8.885457 8.269434 9.182905 5.788553 1.797646 0.000000 3.292843 2.162018 2.749257 1.119902 2.992813 2.207717 2.736768 3.318654 4.359180 3.605615 5.403154 4.839059 6.124297 5.553142 4.794299 6.575512 6.913283 6.946735 8.264063 8.250596 8.844834 4.355313 3.805670 2.696940 0.000000 3.752669 2.139966 3.327906 1.103309 3.405683 2.231061 2.864223 2.826385 3.314317 3.369400 4.209337 3.703862 4.789660 4.583925 4.235119 5.185928 5.459031 5.655269 6.735257 6.855800 7.334288 4.880189 4.184658 3.814066 1.797104 0.000000 6.351620 3.296160 2.205377 3.220502 1.104170 2.234810 4.529620 5.753070 6.443734 6.578312 7.783691 6.158551 7.243567 8.387797 7.874272 8.664640 8.464408 7.422013 9.616529 8.687719 9.716708 7.540073 2.827861 2.377599 3.434881 4.225287 0.000000 6.663664 2.959345 2.200400 3.235762 1.103414 2.209809 4.353256 5.415903 5.714943 6.510538 7.048010 5.093281 5.957637 7.910881 7.688804 7.692412 7.255141 5.910828 8.269430 7.101772 8.208138 8.002355 2.417038 3.060006 3.959694 3.996079 1.782149 0.000000 5.958164 2.890481 3.186030 2.190379 2.207626 1.103308 4.303130 4.805799 5.011822 5.662967 6.061292 4.715787 5.528323 6.759114 6.591852 6.709343 6.507944 5.822076 7.544778 6.936654 7.732286 7.145730 3.905770 3.963129 3.074410 2.422761 2.984896 2.335054 0.000000 5.686990 3.311317 3.272045 2.207455 2.237274 1.104104 4.574910 5.261075 5.894338 5.814886 6.957794 5.910946 6.943035 7.366378 6.869439 7.850589 7.875968 7.393346 9.035404 8.586594 9.348938 6.695383 4.257415 3.556220 2.409296 2.799330 2.411217 2.948969 1.783936 0.000000 2.272529 2.154023 2.751965 2.823552 4.057820 4.097239 1.113767 2.156230 3.484811 2.596945 4.668392 4.070066 5.483210 4.849920 4.031884 5.936414 6.303574 6.390578 7.722336 7.750303 8.342083 3.647341 3.239813 2.490186 2.590651 3.325956 4.600170 4.839234 4.843006 4.704195 0.000000 3.611296 2.098543 2.694293 3.429825 4.128791 4.464799 1.109519 2.155112 2.834644 3.268103 4.203030 2.895441 4.224147 4.850083 4.495043 5.202745 5.243222 4.948297 6.576290 6.306773 7.019781 5.033032 2.594343 2.967427 3.748149 3.825799 4.892899 4.536810 4.931883 5.361622 1.790753 0.000000 5.017925 2.477659 3.408768 3.580650 4.204516 4.261400 2.595741 2.723130 2.168404 4.115552 3.463902 1.094370 2.175662 4.656014 4.915131 3.934264 3.479501 2.730633 4.671903 4.115879 4.921373 6.427129 3.236531 4.285036 4.450660 3.553575 5.255457 4.143471 4.162533 5.336361 3.701931 2.368788 0.000000 4.643415 6.283246 7.729324 6.325445 8.516821 7.687231 5.489795 3.969503 3.485175 3.448071 2.188205 4.657713 4.932838 1.096433 2.157241 2.716383 4.127807 6.348895 5.104698 6.978199 6.441804 4.900262 8.099030 8.071516 6.540816 5.511381 9.432281 8.925941 7.663163 8.295884 5.921646 5.921904 5.611604 0.000000 2.745265 5.713303 7.010760 5.574228 7.891576 7.084853 4.741539 3.467768 3.948902 2.204044 3.447547 5.368303 6.203049 2.150540 1.093750 4.636610 5.899417 7.628088 7.138992 8.571481 8.356518 2.519828 7.564726 7.019066 5.361807 4.986366 8.605429 8.572171 7.397185 7.494809 4.700281 5.398963 5.992867 2.477981 0.000000 6.298030 6.561160 7.964221 6.846120 8.631267 7.932891 6.048273 4.689555 3.483591 4.902053 2.173105 3.938801 3.471043 2.711277 4.094482 1.097774 2.174596 4.664678 2.736840 4.919081 4.121360 6.956175 8.106687 8.594582 7.425440 6.020289 9.679499 8.735276 7.621425 8.728471 6.835535 6.212028 5.031850 2.475980 4.787215 0.000000 7.475370 4.716322 5.276640 5.683391 5.677277 5.885738 5.067863 5.113620 4.139591 6.451700 4.936850 2.722997 2.189242 6.349511 6.986459 4.657388 3.483537 1.096572 3.942407 2.164713 3.456304 8.850454 4.803356 6.296465 6.695371 5.578562 6.706271 5.133459 5.414576 6.968055 6.156397 4.644236 2.496720 7.078531 8.078957 5.618888 0.000000 8.403522 7.701289 8.935126 8.152442 9.443043 8.915324 7.465992 6.396146 4.970608 6.994527 4.148523 4.673675 3.489070 5.111487 6.449820 2.736082 2.191055 3.942805 1.096970 3.455182 2.164558 9.256786 8.861078 9.766402 8.961377 7.403655 10.544392 9.250799 8.372203 9.814404 8.436688 7.401919 5.628450 4.986687 7.243860 2.510716 5.039372 0.000000 9.559483 7.115197 7.750061 7.922897 8.008257 8.069407 7.406904 7.163647 5.921534 8.370890 6.210389 4.656482 3.461257 7.626911 8.579237 5.367087 3.952406 2.161635 3.438866 1.095750 2.195619 10.837525 7.285734 8.786138 8.967720 7.622376 9.032679 7.360571 7.406585 9.099548 8.510851 7.001813 4.823122 8.073411 9.629653 5.996458 2.499357 4.349486 0.000000 9.937905 8.315454 9.275405 8.936035 9.621745 9.355736 8.359407 7.661735 6.233579 8.586897 5.916873 5.375438 3.958888 7.148879 8.368122 4.661378 3.459817 3.440481 2.162376 2.196220 1.095731 11.006810 8.987131 10.248647 9.907563 8.364121 10.708148 9.152173 8.674338 10.328781 9.437149 8.100247 5.997799 7.252751 9.293392 4.833149 4.350475 2.500107 2.514933 0.000000 2.136410 5.939085 6.889440 5.899712 7.945806 7.407218 4.780152 4.105335 5.150875 2.800427 5.182678 6.480292 7.588816 4.172885 2.857024 6.512155 7.609145 8.920699 8.949052 10.035223 10.048775 1.107352 7.448957 6.533912 5.326517 5.715704 8.430989 8.797456 8.022799 7.697553 4.222391 5.375341 6.798499 4.684310 2.327369 6.840901 9.147743 9.196161 11.028919 11.049943 0.000000 2.136108 5.605048 6.629659 5.122339 7.377826 6.544086 4.824008 4.118802 5.158871 2.806065 5.191423 6.484705 7.595684 4.178693 2.856676 6.523039 7.620102 8.924470 8.961239 10.041006 10.058583 1.107244 7.400035 6.339911 4.473566 4.798412 7.835512 8.271727 7.114402 6.655565 4.337938 5.703373 6.784507 4.689810 2.317013 6.852399 9.147792 9.210795 11.033051 11.060619 1.810236 0.000000 2.044010 5.540847 6.233523 5.279827 7.148162 6.639643 4.640391 4.440407 5.751138 3.340570 6.126972 6.947958 8.216390 5.325315 3.940261 7.531818 8.483331 9.445870 9.890593 10.675259 10.878029 1.100323 6.944427 5.672085 4.437591 5.330076 7.431703 8.125517 7.422845 6.729708 3.805370 5.388825 7.021299 5.998560 3.613772 8.012818 9.497485 10.267453 11.603484 11.927424 1.802916 1.802444 0.000000 0.3666737 0.2052693 0.1410714 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= 257 257 257 257 257 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 13388 LenP2D= 42330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.47D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 254 256 256 256 256 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -903.105573332642 -903.227018981299 -0.121445648657 -903.411249910819 -0.184230929520 -903.409230000653 0.002019910166 -903.432833289963 -0.023603289310 -903.436968599790 -0.004135309827 -903.437314736806 -0.000346137017 -903.437342252787 -0.000027515980 -903.437345838306 -0.000003585519 -903.437573537152 -0.000227698846 -903.437573458260 0.000000078892 -903.437573867178 -0.000000408919 -903.437574007481 -0.000000140302 -903.437574015512 -0.000000008031 -903.437574015920 -0.000000000408 -903.437574016004 -0.000000000084 -903.437574016029 -0.000000000025 -903.437574016030 -0.000000000001 -903.437574016 18 9.005272172109e+02 -5.577082766018e+03 2.035455820668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.00315761e-01 -3.16784410e-01 6.60637906e-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 8 7 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 1 -0.030771910 0.008254935 -0.013593161 0.013198764 -0.000971949 0.002548660 0.004177527 0.009756651 -0.002469231 -0.008926380 0.005830299 -0.015993848 -0.006356962 0.018374867 -0.000466575 -0.005065942 0.002402557 -0.017408337 0.006439596 -0.000176079 0.011014887 -0.029228944 0.001296605 0.010986424 0.000694199 0.023461584 0.007986854 0.022894904 0.015918996 0.007638672 0.024741745 -0.009864305 -0.008942389 0.002890177 0.006814126 0.001210286 -0.022660932 0.008053222 0.008318353 -0.019594307 -0.020152348 -0.005316847 0.024106307 -0.025125254 -0.015343915 0.002728141 -0.005423979 -0.002709378 0.000890921 -0.024960488 -0.010567099 0.018761933 0.021373779 0.005365070 0.028373085 0.006227690 -0.002852863 -0.019139123 0.022863243 0.013405461 0.012339208 -0.027117644 -0.013869275 -0.007380794 -0.009492151 0.012116295 0.005415525 0.001900218 0.005175560 -0.008408601 -0.005501182 0.011371109 -0.003008388 -0.010971991 0.006577375 0.004478185 -0.006903213 0.002465552 -0.004734110 0.004320837 0.002498283 0.001814115 0.004765788 -0.000066762 0.001092571 0.000244607 -0.005035584 -0.005102232 -0.002647380 -0.003090370 -0.013262671 -0.008309971 0.004338638 0.007268093 0.006623430 -0.000230373 -0.005229541 0.002045044 0.000824976 0.004488393 -0.002892054 -0.002259163 -0.004919414 -0.003753082 -0.001114772 0.002274159 -0.003598021 -0.001993082 -0.004928073 0.002990445 0.002113475 0.000665773 -0.005560974 -0.002504961 0.002796570 0.005611124 0.001808583 0.006419422 -0.000111667 -0.001309199 0.005304168 0.002165726 0.006353303 0.000284380 -0.010018516 0.003554049 -0.005819536 0.002256473 -0.000534679 0.030771910 0.010924249 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -903.472973696658 -903.473010810303 -0.000037113645 -903.473133600435 -0.000122790133 -903.473126569486 0.000007030949 -903.473135317219 -0.000008747733 -903.473135382393 -0.000000065174 -903.473135446597 -0.000000064204 -903.473135477080 -0.000000030483 -903.473135477701 -0.000000000620 -903.473135477781 -0.000000000080 -903.473135477781 0.000000000000 -903.473135478 11 8.988021045819e+02 -5.509744780200e+03 2.002976058035e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 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= 34453 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 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 -18.791542 -13.977313 -9.961848 -9.953304 -9.910952 -9.909888 -9.909638 -9.908956 -9.908239 -9.907966 -9.907327 -9.907257 -9.905237 -9.902061 -9.900180 -9.899888 -9.899483 -9.898991 -9.897842 -9.889257 -9.886540 -9.884244 -0.965946 -0.836737 -0.793700 -0.767312 -0.723326 -0.715634 -0.692732 -0.679336 -0.666570 -0.646862 -0.642109 -0.624219 -0.596348 -0.574263 -0.546612 -0.529775 -0.525163 -0.509538 -0.497691 -0.485725 -0.467953 -0.456218 -0.434401 -0.425964 -0.423784 -0.416268 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0.428113 0.431612 0.436838 0.441082 0.446612 0.453456 0.460409 0.465139 0.471567 0.477430 0.484454 0.497200 0.506573 0.525325 0.531703 0.544279 0.549730 0.559340 0.575788 0.584979 0.590918 0.603587 0.616824 0.625635 0.627908 0.644472 0.654087 0.670365 0.693205 0.700724 0.729720 0.756767 0.767158 0.793825 0.809046 0.821233 0.830999 0.838566 0.847705 0.868278 0.882890 0.895004 0.908945 0.920461 0.938775 0.946819 0.952749 0.970147 0.979957 0.990261 0.994203 1.003161 1.012045 1.017870 1.036240 1.044735 1.048755 1.055966 1.071497 1.085424 1.096423 1.119275 1.123831 1.142972 1.160784 1.164742 1.171460 1.188500 1.195999 1.202843 1.219133 1.243149 1.257512 1.282832 1.293658 1.317155 1.345063 1.387235 1.408056 1.452955 1.465682 1.501361 1.528386 1.611128 1.800518 22.292373 22.445824 22.510896 22.520512 22.521689 22.574809 22.582186 22.603423 22.621388 22.626413 22.653181 22.671331 22.690798 22.693623 22.733553 22.758692 22.769190 22.799522 22.806699 22.829798 31.553576 41.565472 29.116483 22.048866 15.955603 15.958308 15.956906 15.953080 15.952691 15.953756 15.953316 15.958333 15.953896 15.953133 15.953420 15.958130 15.955500 15.955455 15.954998 15.952802 15.954452 15.952196 15.958278 15.958108 2.531352 1.671915 1.490375 1.520273 1.561247 1.511097 1.554465 1.606684 1.665621 1.623919 1.449410 1.657712 1.578004 1.519049 1.588521 1.345411 1.494475 1.377710 1.418250 1.667103 1.215567 1.227027 1.312874 1.211813 1.015599 1.279221 1.171842 1.350760 1.239422 1.274028 1.276160 1.280076 1.281184 1.193768 1.225293 1.147778 1.280769 1.321440 1.129296 1.325803 1.319462 1.415367 1.475134 1.412911 1.375587 1.377884 1.392812 1.712314 1.610603 1.253290 1.123006 1.304300 1.208233 1.479353 1.428087 1.652687 1.393863 1.508122 1.509548 1.387414 1.673230 1.915675 1.207576 1.155466 1.210353 1.299030 1.478991 1.241301 1.288470 1.138377 1.120176 1.416696 1.252698 1.081251 1.206296 1.267196 1.280437 1.509595 1.338602 1.297504 1.256732 1.525037 1.302671 1.350062 1.517513 1.418415 1.358029 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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 O N 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 H -0.277046 -0.099836 -0.368089 -0.340172 -0.436971 -0.451251 -0.554930 0.215982 0.207588 0.143820 0.477241 -0.619087 0.410753 -0.505858 -0.375682 -0.714096 0.398472 -0.442571 -0.424451 -0.245921 -0.247709 -0.537707 0.221060 0.177846 0.187606 0.231631 0.206696 0.224741 0.227742 0.203611 0.251613 0.220604 0.294793 0.240095 0.237372 0.244488 0.243938 0.238222 0.225031 0.225151 0.220879 0.220297 0.244104 0.00000 -7.69087596e-01 -7.28047347e-01 -1.95559215e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9548 -1.8505 -0.0497 2.6922 -115.0743 -108.9869 -134.0534 5.9677 -4.1451 1.3040 4.2972 10.3847 -14.6819 5.9677 -4.1451 1.3040 51.5026 -66.7063 -33.3709 -8.2253 -30.3100 -26.8977 2.1223 -4.7566 -3.6352 13.1851 -5846.0233 -3202.0451 -652.3625 44.7797 120.5420 72.2601 210.5773 280.8797 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AuxInfo=1/0/N:22,21,20,5,6,19,18,14,15,3,4,16,12,7,17,13,11,9,8,10,2,1/E:(4,5)(10,11)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:43ONCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s7;s8;s1s8;s9;s9;s12;s11;s10s14;s11;s13s16;s13;s17;s18;s19s20;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s12;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000040510 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C20H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.22009999999983 0 1 AuxInfo=1/0/N:22,21,20,5,6,19,18,14,15,3,4,16,12,7,17,13,11,9,8,10,2,1/E:(4,5)(10,11)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:43ONCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s7;s8;s1s8;s9;s9;s12;s11;s10s14;s11;s13s16;s13;s17;s18;s19s20;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s12;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27060.inp" -scrdir="/scratch/" chk=000040510-Freq.chk nprocshared=8 mem=31GB #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 000040510 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 16 14 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 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 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 (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| 0.000293 0.000076 0.066303 0.016861 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.283234e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1704.4934893004 262 612 262 78 78 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 43 43 43 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 0 270.22009999999983 AuxInfo=1/0/N:22,21,20,5,6,19,18,14,15,3,4,16,12,7,17,13,11,9,8,10,2,1/E:(4,5)(10,11)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:43ONCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s7;s8;s1s8;s9;s9;s12;s11;s10s14;s11;s13s16;s13;s17;s18;s19s20;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s12;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.830967 0.000000 4.802939 1.485860 0.000000 3.804670 1.486503 2.355061 0.000000 5.818827 2.391939 1.552549 2.467920 0.000000 5.314104 2.378551 2.470799 1.549612 1.568544 0.000000 2.806368 1.486498 2.485124 2.511041 3.761604 3.765496 0.000000 2.396819 2.516806 3.850096 3.053995 4.893641 4.490096 1.522085 0.000000 3.725911 3.186938 4.563076 3.785059 5.447233 5.006853 2.586549 1.448769 0.000000 1.411714 3.582697 4.844607 3.710389 5.839546 5.252988 2.538704 1.404671 2.454196 0.000000 4.262414 4.563227 5.985240 4.910473 6.785769 6.156652 3.921756 2.519304 1.461944 2.850946 0.000000 4.904167 3.156127 4.320630 4.018670 5.093916 4.889107 2.986246 2.507692 1.420252 3.767697 2.473851 0.000000 6.179330 4.464231 5.546521 5.226969 6.151209 5.918457 4.401514 3.810469 2.478717 4.932692 2.859906 1.416607 0.000000 3.748688 5.211513 6.646200 5.325453 7.478988 6.719481 4.393667 2.873091 2.493114 2.450554 1.436394 3.778611 4.296048 0.000000 2.490548 4.830492 6.183835 4.833384 7.084665 6.338459 3.875279 2.483788 2.855182 1.439934 2.459031 4.274593 5.136475 1.388240 0.000000 5.679128 5.544262 6.918460 5.935982 7.608173 6.998652 5.077613 3.811300 2.492250 4.267792 1.416919 2.841056 2.473114 2.488409 3.756295 0.000000 6.518351 5.538445 6.770144 6.100663 7.370674 6.928710 5.301107 4.337654 2.889211 5.145171 2.472624 2.487706 1.460027 3.789905 4.931605 1.415018 0.000000 7.402126 5.099655 5.903685 5.953130 6.350060 6.332973 5.283748 5.005570 3.804421 6.237921 4.301633 2.497971 1.442177 5.737899 6.552916 3.779659 2.494015 0.000000 7.944697 6.851279 8.013545 7.398168 8.513463 8.088881 6.700341 5.778767 4.330169 6.560227 3.802731 3.793217 2.499540 4.991281 6.234730 2.502888 1.441524 2.845838 0.000000 8.634515 6.466109 7.266124 7.239119 7.621556 7.554735 6.645681 6.250440 4.945198 7.399133 5.138646 3.766358 2.466485 6.546682 7.532563 4.271381 2.856790 1.391460 2.455554 0.000000 8.876035 7.239933 8.226043 7.885765 8.624115 8.361053 7.264080 6.580210 5.160333 7.539784 4.936591 4.279797 2.863310 6.230403 7.395593 3.767506 2.464042 2.457269 1.391382 1.439965 0.000000 1.463768 5.245910 6.166383 5.022358 7.101422 6.488313 4.268106 3.737153 4.924882 2.470799 5.140348 6.211237 7.403478 4.254799 2.866628 6.527523 7.548941 8.697097 8.933038 9.869929 9.976883 0.000000 5.437420 2.143124 1.105587 3.327824 2.233195 3.388852 2.840583 4.226637 4.752692 5.363351 6.213478 4.265133 5.386207 7.018020 6.675484 7.026387 6.714479 5.552311 7.882974 6.895078 7.962206 6.844050 0.000000 4.536980 2.163325 1.121566 2.766954 2.205460 3.038971 2.698619 4.147769 5.129553 4.897751 6.513841 5.117803 6.427800 6.982152 6.312997 7.582944 7.581655 6.890070 8.885456 8.269434 9.182904 5.788553 1.797646 0.000000 3.292842 2.162018 2.749257 1.119901 2.992812 2.207717 2.736769 3.318654 4.359181 3.605616 5.403153 4.839059 6.124297 5.553142 4.794299 6.575512 6.913284 6.946735 8.264062 8.250596 8.844834 4.355313 3.805670 2.696940 0.000000 3.752669 2.139966 3.327906 1.103309 3.405682 2.231061 2.864222 2.826385 3.314317 3.369400 4.209336 3.703862 4.789660 4.583926 4.235119 5.185928 5.459032 5.655268 6.735257 6.855800 7.334287 4.880189 4.184657 3.814065 1.797104 0.000000 6.351620 3.296160 2.205377 3.220502 1.104171 2.234810 4.529620 5.753070 6.443735 6.578313 7.783690 6.158552 7.243567 8.387797 7.874273 8.664640 8.464409 7.422013 9.616529 8.687719 9.716708 7.540073 2.827861 2.377600 3.434881 4.225286 0.000000 6.663664 2.959345 2.200400 3.235762 1.103414 2.209809 4.353256 5.415903 5.714942 6.510538 7.048009 5.093281 5.957637 7.910881 7.688805 7.692412 7.255142 5.910828 8.269430 7.101772 8.208138 8.002355 2.417038 3.060005 3.959694 3.996078 1.782150 0.000000 5.958163 2.890480 3.186030 2.190379 2.207625 1.103307 4.303130 4.805799 5.011821 5.662967 6.061291 4.715787 5.528322 6.759114 6.591852 6.709343 6.507944 5.822075 7.544778 6.936654 7.732285 7.145729 3.905770 3.963128 3.074409 2.422761 2.984896 2.335054 0.000000 5.686989 3.311317 3.272045 2.207454 2.237274 1.104104 4.574909 5.261075 5.894337 5.814886 6.957793 5.910946 6.943034 7.366378 6.869439 7.850589 7.875968 7.393345 9.035403 8.586594 9.348938 6.695382 4.257415 3.556219 2.409296 2.799329 2.411217 2.948969 1.783936 0.000000 2.272529 2.154023 2.751966 2.823552 4.057819 4.097239 1.113768 2.156230 3.484812 2.596946 4.668392 4.070066 5.483210 4.849921 4.031884 5.936414 6.303575 6.390578 7.722337 7.750304 8.342083 3.647342 3.239813 2.490185 2.590651 3.325956 4.600170 4.839233 4.843006 4.704194 0.000000 3.611296 2.098543 2.694293 3.429825 4.128791 4.464799 1.109520 2.155112 2.834644 3.268104 4.203030 2.895442 4.224147 4.850083 4.495044 5.202746 5.243223 4.948297 6.576291 6.306774 7.019781 5.033032 2.594343 2.967426 3.748149 3.825799 4.892899 4.536810 4.931882 5.361621 1.790753 0.000000 5.017924 2.477659 3.408768 3.580649 4.204515 4.261400 2.595740 2.723130 2.168404 4.115552 3.463902 1.094370 2.175661 4.656015 4.915131 3.934264 3.479501 2.730633 4.671903 4.115879 4.921373 6.427130 3.236531 4.285035 4.450660 3.553574 5.255457 4.143471 4.162533 5.336361 3.701932 2.368789 0.000000 4.643415 6.283246 7.729324 6.325445 8.516820 7.687232 5.489794 3.969503 3.485175 3.448071 2.188205 4.657713 4.932837 1.096432 2.157241 2.716383 4.127807 6.348895 5.104698 6.978199 6.441803 4.900262 8.099029 8.071516 6.540816 5.511382 9.432281 8.925941 7.663163 8.295884 5.921647 5.921904 5.611604 0.000000 2.745265 5.713303 7.010760 5.574227 7.891575 7.084853 4.741538 3.467767 3.948902 2.204043 3.447547 5.368303 6.203048 2.150540 1.093749 4.636610 5.899417 7.628087 7.138991 8.571480 8.356517 2.519828 7.564726 7.019065 5.361807 4.986366 8.605428 8.572171 7.397184 7.494808 4.700281 5.398963 5.992867 2.477981 0.000000 6.298030 6.561160 7.964222 6.846120 8.631266 7.932891 6.048272 4.689555 3.483591 4.902052 2.173105 3.938801 3.471043 2.711276 4.094482 1.097774 2.174596 4.664678 2.736840 4.919081 4.121360 6.956174 8.106687 8.594582 7.425439 6.020289 9.679499 8.735276 7.621425 8.728471 6.835535 6.212029 5.031850 2.475979 4.787214 0.000000 7.475370 4.716321 5.276640 5.683391 5.677277 5.885738 5.067863 5.113620 4.139590 6.451700 4.936849 2.722997 2.189243 6.349512 6.986459 4.657389 3.483537 1.096572 3.942407 2.164713 3.456304 8.850454 4.803356 6.296465 6.695370 5.578561 6.706271 5.133459 5.414576 6.968055 6.156397 4.644236 2.496720 7.078531 8.078957 5.618889 0.000000 8.403523 7.701290 8.935127 8.152442 9.443043 8.915325 7.465991 6.396146 4.970607 6.994527 4.148523 4.673675 3.489071 5.111487 6.449820 2.736082 2.191055 3.942805 1.096971 3.455183 2.164558 9.256786 8.861078 9.766402 8.961378 7.403656 10.544393 9.250799 8.372204 9.814405 8.436688 7.401920 5.628450 4.986687 7.243860 2.510717 5.039372 0.000000 9.559483 7.115197 7.750061 7.922897 8.008257 8.069407 7.406903 7.163647 5.921533 8.370889 6.210389 4.656481 3.461257 7.626910 8.579237 5.367086 3.952405 2.161635 3.438865 1.095750 2.195619 10.837525 7.285733 8.786138 8.967719 7.622375 9.032679 7.360571 7.406585 9.099547 8.510851 7.001813 4.823122 8.073410 9.629653 5.996458 2.499357 4.349486 0.000000 9.937905 8.315453 9.275405 8.936035 9.621745 9.355736 8.359406 7.661734 6.233578 8.586896 5.916873 5.375438 3.958888 7.148878 8.368122 4.661378 3.459817 3.440481 2.162376 2.196220 1.095731 11.006810 8.987131 10.248647 9.907563 8.364121 10.708149 9.152173 8.674338 10.328781 9.437150 8.100248 5.997799 7.252751 9.293391 4.833149 4.350475 2.500107 2.514933 0.000000 2.136411 5.939085 6.889440 5.899712 7.945806 7.407218 4.780152 4.105335 5.150876 2.800428 5.182678 6.480292 7.588816 4.172886 2.857024 6.512155 7.609145 8.920699 8.949052 10.035223 10.048775 1.107352 7.448958 6.533912 5.326518 5.715705 8.430989 8.797456 8.022799 7.697553 4.222392 5.375341 6.798499 4.684310 2.327369 6.840901 9.147743 9.196162 11.028918 11.049943 0.000000 2.136108 5.605049 6.629660 5.122339 7.377826 6.544087 4.824008 4.118802 5.158872 2.806066 5.191423 6.484706 7.595684 4.178693 2.856676 6.523039 7.620102 8.924470 8.961239 10.041007 10.058582 1.107244 7.400036 6.339912 4.473566 4.798413 7.835512 8.271727 7.114402 6.655565 4.337939 5.703373 6.784507 4.689810 2.317013 6.852398 9.147792 9.210795 11.033051 11.060618 1.810236 0.000000 2.044010 5.540847 6.233523 5.279826 7.148161 6.639643 4.640391 4.440407 5.751139 3.340571 6.126972 6.947958 8.216390 5.325315 3.940261 7.531819 8.483331 9.445870 9.890592 10.675259 10.878029 1.100323 6.944427 5.672085 4.437591 5.330075 7.431702 8.125517 7.422844 6.729707 3.805370 5.388825 7.021299 5.998560 3.613772 8.012817 9.497485 10.267453 11.603484 11.927424 1.802916 1.802444 0.000000 C20H21NO 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 0 270.22009999999983 AuxInfo=1/0/N:22,21,20,5,6,19,18,14,15,3,4,16,12,7,17,13,11,9,8,10,2,1/E:(4,5)(10,11)/CRV:2.3,3.3,6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:43ONCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s7;s8;s1s8;s9;s9;s12;s11;s10s14;s11;s13s16;s13;s17;s18;s19s20;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s12;s14;s15;s16;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3666737 0.2052694 0.1410714 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= 15225 NPrTT= 77553 LenC2= 13388 LenP2D= 42330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.47D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 255 256 256 256 256 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -903.174533397886 -903.283142681901 -0.108609284015 -903.427875951424 -0.144733269523 -903.424917472819 0.002958478605 -903.468657245853 -0.043739773034 -903.472326845557 -0.003669599704 -903.472906125641 -0.000579280085 -903.472951163986 -0.000045038345 -903.472957543119 -0.000006379132 -903.473073677978 -0.000116134859 -903.473073570895 0.000000107083 -903.473074021820 -0.000000450924 -903.473074153767 -0.000000131948 -903.473074172696 -0.000000018928 -903.473074174451 -0.000000001755 -903.473074174636 -0.000000000186 -903.473074174662 -0.000000000025 -903.473074174662 0.000000000000 -903.473074175 18 8.988022853900e+02 -5.509744957453e+03 2.002976108588e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602846095. IVT= 228672 IEndB= 228672 NGot= 4160749568 MDV= 3566999066 LenX= 3566999066 LenY= 3566929981 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= 34453 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 4160748872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602630063. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 1.07D+03 1.91D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 2.21D+02 2.92D+00. 129 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 1.35D+00 7.57D-02. 129 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 3.97D-04 1.57D-03. 80 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 5.38D-08 1.56D-05. 5 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 5.15D-12 1.46D-07. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 2.94D-15 4.85D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 603 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.830 -48.114 260.875 -11.500 -25.364 133.226 713.589 -123.516 542.084 -39.458 -91.752 232.092 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3312.800S Sun May 7 04:30:00 2017 -18.79155 -13.97730 -9.96186 -9.95331 -9.91095 -9.90989 -9.90964 -9.90895 -9.90824 -9.90796 -9.90732 -9.90726 -9.90524 -9.90206 -9.90018 -9.89989 -9.89948 -9.89899 -9.89784 -9.88926 -9.88653 -9.88424 -0.96595 -0.83673 -0.79370 -0.76731 -0.72332 -0.71563 -0.69273 -0.67934 -0.66657 -0.64686 -0.64211 -0.62422 -0.59635 -0.57426 -0.54661 -0.52978 -0.52516 -0.50954 -0.49769 -0.48573 -0.46795 -0.45622 -0.43440 -0.42596 -0.42378 -0.41627 -0.41271 -0.40511 -0.39018 -0.38380 -0.38126 -0.37772 -0.36234 -0.35857 -0.35281 -0.35130 -0.34838 -0.33908 -0.32817 -0.32129 -0.31823 -0.30770 -0.30420 -0.29257 -0.29070 -0.28957 -0.28738 -0.28267 -0.27087 -0.26727 -0.25799 -0.24524 -0.21814 -0.20046 -0.16396 -0.15252 -0.08333 -0.03425 -0.02576 0.00655 0.03021 0.03960 0.08092 0.08611 0.09715 0.10028 0.10420 0.10649 0.11303 0.11605 0.12084 0.12648 0.13255 0.13451 0.13751 0.14309 0.14606 0.14761 0.15187 0.15483 0.16636 0.16788 0.16907 0.17853 0.18607 0.19271 0.19537 0.20554 0.21138 0.21412 0.21888 0.22706 0.22797 0.23395 0.23891 0.24238 0.24595 0.25351 0.25902 0.26562 0.26989 0.27233 0.27760 0.28499 0.28987 0.29242 0.29612 0.30112 0.30411 0.30551 0.31542 0.32085 0.33025 0.33380 0.33648 0.34692 0.35180 0.35574 0.35899 0.36249 0.37267 0.37449 0.37544 0.37974 0.38198 0.38764 0.39077 0.39578 0.40324 0.40531 0.41034 0.41751 0.42299 0.42808 0.43158 0.43682 0.44105 0.44660 0.45342 0.46038 0.46511 0.47153 0.47741 0.48442 0.49719 0.50656 0.52529 0.53166 0.54425 0.54972 0.55928 0.57575 0.58494 0.59095 0.60353 0.61681 0.62562 0.62790 0.64445 0.65405 0.67033 0.69319 0.70072 0.72972 0.75678 0.76719 0.79380 0.80903 0.82120 0.83099 0.83855 0.84767 0.86828 0.88289 0.89503 0.90896 0.92047 0.93878 0.94682 0.95275 0.97014 0.97994 0.99024 0.99420 1.00315 1.01203 1.01786 1.03624 1.04472 1.04875 1.05596 1.07149 1.08542 1.09641 1.11925 1.12383 1.14294 1.16080 1.16474 1.17147 1.18853 1.19601 1.20284 1.21914 1.24315 1.25753 1.28283 1.29369 1.31712 1.34505 1.38723 1.40802 1.45296 1.46565 1.50137 1.52838 1.61115 1.80050 22.29237 22.44583 22.51089 22.52052 22.52169 22.57481 22.58219 22.60343 22.62140 22.62641 22.65318 22.67134 22.69080 22.69363 22.73355 22.75869 22.76919 22.79952 22.80670 22.82980 31.55358 41.56546 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 O N 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 H -0.276922 -0.099725 -0.368272 -0.340070 -0.436998 -0.451214 -0.554979 0.216197 0.207250 0.143530 0.477367 -0.618774 0.410711 -0.505887 -0.375749 -0.714044 0.398429 -0.442563 -0.424415 -0.245921 -0.247706 -0.537825 0.221094 0.177805 0.187635 0.231656 0.206711 0.224742 0.227712 0.203576 0.251663 0.220620 0.294708 0.240085 0.237407 0.244470 0.243948 0.238200 0.225022 0.225149 0.220914 0.220327 0.244137 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N C C C C C C C C C C C C C C C C C C C C -0.276922 -0.099725 0.030627 0.079222 -0.005545 -0.019926 -0.082697 0.216197 0.207250 0.143530 0.477367 -0.324066 0.410711 -0.265802 -0.138342 -0.469574 0.398429 -0.198615 -0.186215 -0.020899 -0.022557 0.147553 0.00000 8.36121154e-01 -6.22624677e-01 1.87682448e-01 3.57829878e+02 -4.81141294e+01 2.60874819e+02 -1.15002232e+01 -2.53642878e+01 1.33226317e+02 -8.2424 -0.0006 0.0002 0.0005 2.4429 5.3057 28.4389 40.4853 47.1583 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.1850 40.3396 47.1503 51.5663 75.9506 91.1790 100.0862 136.0371 143.1150 173.1666 219.3073 230.7705 248.7170 276.6591 286.0807 315.1546 324.5855 340.6951 357.9631 404.7620 408.4440 470.2266 502.4153 520.3230 522.8581 540.4978 562.8053 609.9664 617.8365 630.0520 639.3853 658.6066 719.6698 740.5702 750.5975 751.1832 773.6025 783.7167 796.5898 803.8840 843.7858 854.3826 861.4232 876.9159 893.8802 895.7422 908.8223 926.7883 954.7384 956.8041 966.9041 971.6369 986.3157 986.8283 1012.5329 1027.1841 1057.1310 1074.9229 1093.5988 1109.2358 1120.0545 1128.3843 1136.0879 1145.7182 1168.9529 1185.4993 1187.8866 1189.4357 1193.9312 1212.9089 1222.5689 1224.5934 1233.4525 1264.2062 1280.0418 1284.8011 1289.8275 1290.1048 1307.1301 1317.1137 1341.7931 1364.3420 1377.1407 1402.1798 1417.7355 1431.6247 1438.7796 1441.2559 1458.6658 1464.7295 1470.3813 1472.2183 1474.7501 1479.4462 1480.1761 1484.0050 1495.8810 1551.5391 1563.0117 1584.4589 1628.5636 1635.3014 2833.7579 2858.8841 2918.9894 2959.9423 2982.6361 3008.8115 3018.7995 3028.4279 3048.7730 3052.9593 3065.2225 3090.5096 3112.2491 3116.2015 3119.5790 3122.3592 3125.9181 3139.9807 3150.2751 3159.2259 3164.7971 3.3742 3.0928 3.6523 3.3212 1.7823 4.4454 3.9668 4.0912 3.3316 3.2631 2.8401 3.0536 2.0472 2.3067 3.1812 5.8018 2.8398 2.3493 4.0772 3.8497 3.8481 2.4619 5.6855 4.0972 4.2651 3.6156 5.1492 3.4505 6.0737 3.5941 4.0197 3.3338 5.6461 4.4449 1.6732 1.3449 2.8022 3.1327 2.3343 1.7262 1.7946 1.4948 2.1469 3.3304 1.6249 2.5439 3.5526 2.0588 1.4469 2.3953 1.4350 1.6959 1.9774 1.5614 2.3274 2.8711 2.8885 3.1031 1.5613 1.2558 2.6323 2.5126 1.9665 1.4407 1.0899 1.2775 1.3815 1.3835 1.2958 2.1324 1.6282 1.2811 1.6892 1.3614 2.6937 1.2332 1.5098 1.3417 3.2114 1.3705 1.4271 2.2784 1.4635 3.8232 2.2607 2.3396 5.7724 1.9554 2.2938 1.0834 1.0531 1.0806 1.2135 1.0800 1.1183 2.1700 1.1041 5.6698 8.5030 5.6048 6.9492 6.6503 1.0713 1.0713 1.0627 1.0327 1.0953 1.0610 1.0743 1.0744 1.1041 1.0899 1.1041 1.1053 1.0910 1.0858 1.0992 1.0881 1.0888 1.0952 1.0913 1.1003 1.0942 0.0016 0.0030 0.0048 0.0052 0.0061 0.0218 0.0234 0.0446 0.0402 0.0577 0.0805 0.0958 0.0746 0.1040 0.1534 0.3395 0.1763 0.1607 0.3078 0.3716 0.3782 0.3207 0.8456 0.6536 0.6870 0.6223 0.9610 0.7564 1.3660 0.8406 0.9682 0.8520 1.7229 1.4363 0.5554 0.4471 0.9881 1.1337 0.8727 0.6572 0.7528 0.6429 0.9386 1.5089 0.7649 1.2026 1.7288 1.0419 0.7771 1.2920 0.7905 0.9433 1.1334 0.8958 1.4059 1.7848 1.9019 2.1125 1.1002 0.9104 1.9457 1.8849 1.4954 1.1143 0.8775 1.0578 1.1486 1.1532 1.0883 1.8483 1.4338 1.1319 1.5142 1.2820 2.6005 1.1994 1.4799 1.3157 3.2328 1.4008 1.5138 2.4988 1.6353 4.4288 2.6772 2.8252 7.0404 2.3932 2.8755 1.3695 1.3414 1.3799 1.5550 1.3928 1.4436 2.8156 1.4557 8.0416 12.2390 8.2903 10.8591 10.4782 5.0687 5.1588 5.3347 5.3308 5.7407 5.6595 5.7684 5.8054 6.0463 5.9853 6.1120 6.2200 6.2262 6.2122 6.3023 6.2503 6.2681 6.3620 6.3808 6.4701 6.4571 0.1623 0.3048 0.5680 2.5654 0.2668 2.5223 0.0702 3.9220 4.3386 0.1990 0.2591 0.3066 0.0653 0.9908 2.3078 1.3701 3.8180 1.6678 4.5060 0.8620 0.6818 21.5129 4.6062 1.7468 2.5490 0.3905 8.9777 7.5153 4.6509 2.4186 2.9069 3.6360 3.2745 6.5340 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