Gaussian 09 GINC-KIMIK2063 CBGUSER 000215215 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 260.20209999999986 0 1 AuxInfo=1/0/N:6,7,8,9,10,21,20,18,19,17,16,15,4,14,13,12,11,3,5,2,1/E:(1,2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.1/rA:45OO1CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s5;s1s2s5;s1;s12;s13;s12;s13;s14;s15s17;s14;s16;s19s20;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10626.inp" -scrdir="/scratch/" chk=000215215.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000215215 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 11 12 11 4 6 7 8 5 22 23 9 10 11 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 13 15 14 16 17 19 18 39 20 40 18 41 42 21 43 21 44 45 1.3992 1.3937 1.2008 1.5561 1.5477 1.5397 1.5355 1.5425 1.1129 1.1086 1.5299 1.5412 1.5432 1.095 1.0936 1.0949 1.0951 1.0935 1.0985 1.097 1.0957 1.0956 1.0956 1.1023 1.0977 1.0966 1.0956 1.0983 1.4409 1.3726 1.4189 1.427 1.4325 1.4309 1.4239 1.0924 1.3734 1.091 1.3721 1.0879 1.0905 1.3734 1.0886 1.4246 1.0879 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 4 6 6 7 3 3 3 5 5 22 4 4 4 9 9 10 3 3 3 24 24 25 3 3 3 27 27 28 3 3 3 30 30 31 5 5 5 33 33 34 5 5 5 36 36 37 1 1 2 1 1 13 12 12 14 13 13 17 12 12 18 13 13 20 14 14 18 15 15 17 14 14 21 16 16 21 19 19 20 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 12 6 7 8 7 8 8 5 22 23 22 23 23 9 10 11 10 11 11 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 2 5 5 13 15 15 14 16 16 17 19 19 18 39 39 20 40 40 18 41 41 17 42 42 21 43 43 21 44 44 20 45 45 124.7486 106.7347 111.3862 112.1258 108.2323 108.6176 109.5949 120.2253 107.5878 107.7486 107.1432 107.6958 105.5496 113.6583 109.2433 110.6194 109.4771 107.5541 105.9972 111.1533 111.8484 111.5924 107.1998 106.9651 107.833 111.1636 111.855 111.4829 107.4372 107.0075 107.6544 111.6421 111.2695 112.4162 106.8533 107.9401 106.4066 111.048 111.6993 111.9257 107.283 107.7827 106.855 111.8129 111.2057 111.6207 107.0588 107.2866 107.6102 122.4219 107.6774 129.8698 111.6852 125.6817 122.6319 117.4378 122.791 119.7712 119.6225 118.6811 121.6964 118.612 121.9204 119.4674 120.2772 118.169 121.5539 120.5443 118.5434 120.9123 121.1515 118.015 120.8336 120.4879 118.5913 120.9208 120.1922 120.9502 118.8577 120.5905 120.7384 118.6711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 3 3 3 22 22 22 23 23 23 4 4 4 10 10 10 11 11 11 4 4 4 9 9 9 11 11 11 4 4 9 9 10 10 1 1 15 15 1 1 13 13 12 12 16 16 12 12 14 14 13 13 19 19 13 13 17 17 12 12 39 39 13 13 40 40 14 14 41 41 14 14 43 43 16 16 44 44 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 11 11 12 12 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 2 5 13 15 5 22 23 5 22 23 5 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 9 10 11 9 10 11 9 10 11 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 1 2 1 2 1 2 14 16 14 16 18 39 18 39 17 19 17 19 20 40 20 40 18 41 18 41 21 43 21 43 17 42 17 42 21 44 21 44 15 42 15 42 20 45 20 45 19 45 19 45 -1.2897 -179.4515 178.3649 -2.0217 167.1062 44.2492 -69.1248 -74.9493 162.1937 48.8197 48.2822 -74.5747 172.0512 177.6285 57.8435 -63.0557 57.6318 -62.1533 176.9475 -61.2866 178.9283 58.0292 -173.2248 -53.126 67.4718 -56.1869 63.912 -175.4903 62.1108 -177.7904 -57.1926 50.372 169.6576 -71.1039 -67.3358 51.9497 171.1883 174.6061 -66.1083 53.1302 56.6109 179.1926 -64.4975 179.6823 -57.736 58.5739 -67.1833 55.3984 171.7083 64.247 -55.4718 -175.2452 -58.2059 -177.9246 62.3019 -172.9441 67.3371 -52.4363 179.9944 -60.3878 59.801 -54.9558 64.662 -175.1492 60.7783 -179.6039 -59.4152 -53.4408 128.5809 -178.1014 3.9203 64.8662 -113.1121 179.6144 -0.3943 -0.0127 179.9786 -179.5851 0.6025 -0.0118 -179.8242 0.0131 -179.992 -179.9784 0.0165 179.9976 -0.0069 -0.0113 179.9842 0.0112 179.9808 -179.9836 -0.0139 -0.0111 -179.999 179.9836 -0.0042 0.037 -179.9537 179.8542 -0.1366 0.0004 179.9858 -179.995 -0.0096 -0.0369 179.9536 179.9942 -0.0153 0.0004 -179.9901 179.988 -0.0025 0.0051 179.9958 -179.9806 0.0101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 270 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 45 45 45 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= 76758 LenC2= 13693 LenP2D= 43436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.85D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00211 0.00239 0.00250 0.00324 0.00342 0.00543 0.00578 0.00888 0.01661 0.01676 0.01715 0.01737 0.01898 0.01929 0.01954 0.01980 0.02031 0.02080 0.02101 0.02102 0.02138 0.02181 0.02253 0.02274 0.03198 0.04207 0.04357 0.04547 0.04627 0.05006 0.05267 0.05289 0.05393 0.05419 0.05456 0.05464 0.05530 0.05576 0.05630 0.05674 0.05812 0.05892 0.07008 0.09876 0.13287 0.14639 0.14862 0.15013 0.15430 0.15881 0.15941 0.15988 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16007 0.16013 0.16025 0.16045 0.16079 0.16158 0.16234 0.16301 0.18780 0.21990 0.22080 0.22539 0.23429 0.24298 0.24600 0.24940 0.25051 0.26155 0.26453 0.26713 0.28087 0.28270 0.28984 0.28987 0.29413 0.30061 0.32352 0.32697 0.33301 0.33677 0.33934 0.33942 0.34076 0.34097 0.34158 0.34176 0.34199 0.34238 0.34242 0.34325 0.34349 0.34422 0.34427 0.34582 0.34720 0.34773 0.34902 0.34986 0.35053 0.35124 0.36838 0.37548 0.38355 0.39084 0.39540 0.40431 0.41338 0.42363 0.44110 0.45950 0.48250 0.48523 0.49766 0.51353 0.65996 0.92076 RFO step: Lambda=-1.36465637D-07. 1 2 3 0.00119371 0.00000146 0.00000000 0.00000054 0.00000008 0.00000008 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 2.67125 2.69409 2.35907 2.96664 2.94319 2.93736 2.93122 2.96651 2.09181 2.09828 2.92407 2.95925 2.91161 2.09055 2.09213 2.09104 2.09146 2.09209 2.08296 2.08972 2.09094 2.08767 2.08732 2.08198 2.08632 2.08883 2.08891 2.08500 2.72454 2.64263 2.73683 2.70850 2.71038 2.71055 2.70322 2.05885 2.64058 2.06581 2.63484 2.07106 2.06960 2.63848 2.07211 2.70366 2.07030 2.07018 2.20188 1.85222 1.95529 1.96677 1.87832 1.89202 1.91508 2.13315 1.87656 1.87294 1.85654 1.85315 1.85487 1.99333 1.86590 1.95777 1.89492 1.89017 1.85583 1.93266 1.93865 1.93818 1.88201 1.88434 1.88586 1.92026 1.93554 1.96385 1.87923 1.87750 1.88448 1.94247 1.91967 1.95870 1.87801 1.88872 1.87313 1.91646 1.95604 1.92638 1.90000 1.89526 1.86813 1.93928 1.90651 1.94307 1.88498 1.89230 1.89631 2.16112 1.91859 2.20232 1.97077 2.18593 2.12648 2.06046 2.14254 2.08019 2.08561 2.07329 2.12428 2.07637 2.10303 2.10378 2.10417 2.07252 2.10650 2.10005 2.07777 2.10536 2.11740 2.06674 2.09905 2.11122 2.06996 2.10201 2.10225 2.09381 2.08713 2.09526 2.09882 2.08910 -0.02321 -3.11609 -3.08281 0.06253 2.86722 0.71606 -1.27306 -1.37067 2.76135 0.77223 0.79910 -1.35206 2.94200 3.06557 0.97488 -1.12432 0.96945 -1.12123 3.06276 -1.10074 3.09176 0.99256 -3.04350 -0.96635 1.14648 -1.01392 1.06323 -3.10712 1.04141 3.11856 -1.05180 0.96019 3.03981 -1.15946 -1.08450 0.99512 3.07904 -3.13128 -1.05165 1.03226 0.96242 3.05871 -1.19670 3.12279 -1.06410 0.96367 -1.18963 0.90665 2.93443 0.88007 -1.23386 2.96892 -1.19990 2.96935 0.88895 3.07514 0.96120 -1.11920 3.06387 -1.14148 0.95275 -1.06103 1.01680 3.11103 0.96936 3.04720 -1.14176 -0.88593 2.30580 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0.00027 0.00067 -0.00109 -0.00106 -0.00109 -0.00111 -0.00108 -0.00112 -0.00146 -0.00143 -0.00146 0.00008 0.00012 0.00015 -0.00006 -0.00002 0.00001 -0.00002 0.00003 0.00006 -0.00110 -0.00124 -0.00070 -0.00084 -0.00085 -0.00099 0.00013 0.00010 -0.00003 -0.00007 -0.00011 -0.00024 0.00008 -0.00005 -0.00002 -0.00004 0.00002 -0.00001 0.00004 -0.00003 0.00001 -0.00007 0.00001 0.00008 0.00004 0.00010 0.00000 0.00002 -0.00002 -0.00001 -0.00008 -0.00012 0.00005 0.00001 -0.00001 -0.00001 0.00007 0.00006 0.00003 0.00007 -0.00003 0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00000 0.00002 0.00001 0.00003 0.00019 -0.00014 -0.00013 -0.00039 0.00007 -0.00003 0.00007 0.00052 0.00000 0.00001 -0.00004 -0.00026 -0.00032 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 0.00004 0.00003 -0.00003 -0.00005 -0.00004 0.00000 0.00003 -0.00004 -0.00006 -0.00003 -0.00001 -0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 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0.00017 0.00017 0.00012 -0.00004 -0.00008 0.00043 -0.00008 -0.00011 0.00039 -0.00016 -0.00020 0.00031 -0.00123 -0.00109 -0.00120 -0.00113 -0.00099 -0.00109 -0.00191 -0.00177 -0.00187 -0.00048 -0.00039 -0.00037 -0.00077 -0.00068 -0.00066 -0.00035 -0.00026 -0.00023 -0.00172 -0.00196 -0.00110 -0.00133 -0.00157 -0.00180 0.00002 0.00003 -0.00010 -0.00009 0.00001 0.00008 0.00014 0.00021 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00012 -0.00002 -0.00012 0.00004 0.00007 0.00003 0.00005 0.00001 0.00000 0.00003 0.00002 -0.00009 -0.00010 -0.00017 -0.00017 0.00000 -0.00001 0.00010 0.00010 0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00002 2.67144 2.69395 2.35894 2.96625 2.94326 2.93733 2.93129 2.96703 2.09180 2.09829 2.92403 2.95899 2.91129 2.09052 2.09211 2.09102 2.09145 2.09206 2.08301 2.08975 2.09091 2.08762 2.08728 2.08198 2.08635 2.08880 2.08885 2.08497 2.72453 2.64262 2.73685 2.70846 2.71036 2.71054 2.70319 2.05885 2.64057 2.06581 2.63485 2.07105 2.06960 2.63847 2.07210 2.70364 2.07029 2.07017 2.20183 1.85217 1.95556 1.96680 1.87829 1.89192 1.91495 2.13318 1.87667 1.87308 1.85632 1.85305 1.85492 1.99303 1.86590 1.95740 1.89504 1.89022 1.85641 1.93260 1.93867 1.93817 1.88205 1.88437 1.88585 1.92026 1.93574 1.96391 1.87924 1.87733 1.88436 1.94249 1.91957 1.95875 1.87805 1.88873 1.87312 1.91643 1.95596 1.92647 1.89995 1.89526 1.86821 1.93935 1.90641 1.94300 1.88507 1.89221 1.89642 2.16097 1.91852 2.20257 1.97081 2.18588 2.12648 2.06046 2.14255 2.08017 2.08559 2.07328 2.12432 2.07637 2.10300 2.10381 2.10420 2.07253 2.10645 2.10008 2.07780 2.10531 2.11739 2.06681 2.09898 2.11123 2.06998 2.10197 2.10223 2.09376 2.08720 2.09525 2.09876 2.08917 -0.02427 -3.11739 -3.08099 0.06448 2.86781 0.71684 -1.27246 -1.37001 2.76221 0.77291 0.79983 -1.35114 2.94274 3.06675 0.97605 -1.12315 0.97037 -1.12033 3.06366 -1.09961 3.09287 0.99368 -3.04268 -0.96538 1.14748 -1.01303 1.06426 -3.10606 1.04209 3.11939 -1.05094 0.96009 3.03971 -1.15962 -1.08449 0.99514 3.07899 -3.13110 -1.05148 1.03238 0.96238 3.05864 -1.19627 3.12271 -1.06422 0.96407 -1.18980 0.90646 2.93474 0.87884 -1.23496 2.96772 -1.20103 2.96836 0.88786 3.07323 0.95944 -1.12107 3.06339 -1.14187 0.95238 -1.06181 1.01612 3.11038 0.96901 3.04694 -1.14199 -0.88765 2.30385 -3.10279 0.08871 1.14635 -1.94534 -3.13801 0.00478 -0.00014 -3.14054 3.13720 -0.00742 -0.00019 3.13837 0.00051 -3.14060 3.14095 -0.00016 3.14045 -0.00270 0.00007 3.14010 -0.00055 3.14127 3.14054 -0.00082 0.00019 -3.14138 -3.14090 0.00071 0.00016 3.14146 -3.13840 0.00290 0.00000 3.14124 -3.14001 0.00123 0.00022 -3.14108 3.14157 0.00028 -0.00014 3.14156 3.14144 -0.00005 0.00004 3.14153 -3.14120 0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000017 0.004164 0.001193 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.271493e-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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 11 12 11 4 6 7 8 5 22 23 9 10 11 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 13 15 14 16 17 19 18 39 20 40 18 41 42 21 43 21 44 45 1.4136 1.4257 1.2484 1.5699 1.5575 1.5544 1.5511 1.5698 1.1069 1.1104 1.5473 1.566 1.5408 1.1063 1.1071 1.1065 1.1068 1.1071 1.1023 1.1058 1.1065 1.1047 1.1046 1.1017 1.104 1.1054 1.1054 1.1033 1.4418 1.3984 1.4483 1.4333 1.4343 1.4344 1.4305 1.0895 1.3973 1.0932 1.3943 1.096 1.0952 1.3962 1.0965 1.4307 1.0956 1.0955 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 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 11 4 4 4 6 6 7 3 3 3 5 5 22 4 4 4 9 9 10 3 3 3 24 24 25 3 3 3 27 27 28 3 3 3 30 30 31 5 5 5 33 33 34 5 5 5 36 36 37 1 1 2 1 1 13 12 12 14 13 13 17 12 12 18 13 13 20 14 14 18 15 15 17 14 14 21 16 16 21 19 19 20 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 12 6 7 8 7 8 8 5 22 23 22 23 23 9 10 11 10 11 11 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 2 5 5 13 15 15 14 16 16 17 19 19 18 39 39 20 40 40 18 41 41 17 42 42 21 43 43 21 44 44 20 45 45 126.1586 106.1246 112.0298 112.6876 107.6196 108.4046 109.7258 122.2208 107.5188 107.3118 106.372 106.1778 106.276 114.2093 106.9083 112.1722 108.571 108.299 106.331 110.7333 111.0763 111.0495 107.8314 107.965 108.0517 110.0228 110.8985 112.5201 107.6717 107.5731 107.973 111.2956 109.989 112.2254 107.6018 108.2158 107.3223 109.8053 112.0728 110.3732 108.8621 108.5903 107.036 111.1127 109.2351 111.3295 108.0014 108.4208 108.6506 123.8232 109.9274 126.1837 112.917 125.2446 121.8381 118.0557 122.7583 119.1861 119.4968 118.791 121.7122 118.9673 120.4946 120.5378 120.5599 118.7466 120.6935 120.3243 119.0472 120.6285 121.3178 118.4156 120.2665 120.9637 118.6 120.4363 120.4499 119.9666 119.5836 120.0495 120.2537 119.6968 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 12 12 11 11 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 3 3 3 22 22 22 23 23 23 4 4 4 10 10 10 11 11 11 4 4 4 9 9 9 11 11 11 4 4 9 9 10 10 1 1 15 15 1 1 13 13 12 12 16 16 12 12 14 14 13 13 19 19 13 13 17 17 12 12 39 39 13 13 40 40 14 14 41 41 14 14 43 43 16 16 44 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 11 11 12 12 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 2 5 13 15 5 22 23 5 22 23 5 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 9 10 11 9 10 11 9 10 11 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 1 2 1 2 1 2 14 16 14 16 18 39 18 39 17 19 17 19 20 40 20 40 18 41 18 41 21 43 21 43 17 42 17 42 21 44 21 44 15 42 15 42 20 45 20 45 19 45 19 -1.3298 -178.5389 -176.6321 3.5829 164.2798 41.0273 -72.9409 -78.5337 158.2138 44.2456 45.7851 -77.4675 168.5644 175.644 55.8568 -64.4186 55.5457 -64.2415 175.4831 -63.0679 177.1449 56.8695 -174.3796 -55.3678 65.6885 -58.0932 60.9186 -178.0251 59.6684 178.6802 -60.2635 55.0146 174.1683 -66.4322 -62.1374 57.0164 176.4158 -179.409 -60.2553 59.1442 55.1428 175.2513 -68.5657 178.9229 -60.9686 55.2144 -68.161 51.9475 168.1304 50.4244 -70.6953 170.1067 -68.7493 170.131 50.9329 176.1925 55.0729 -64.1252 175.5467 -65.402 54.5885 -60.7928 58.2585 178.249 55.5404 174.5917 -65.4178 -50.76 132.1127 -177.7137 5.159 65.7707 -111.3566 -179.7958 0.2723 -0.0025 -179.9344 179.7477 -0.43 -0.0192 179.8031 0.029 -179.9443 179.9634 -0.0098 179.936 -0.1475 0.0048 179.9213 -0.0341 179.9774 179.9384 -0.0501 0.0106 -179.9879 -179.962 0.0395 0.0145 179.9979 -179.8077 0.1756 -0.0002 179.98 -179.9151 0.0651 0.0123 -179.9708 180.0005 0.0175 -0.0062 179.9992 179.9923 -0.0023 0.0008 179.9955 -179.9794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.20209999999986 AuxInfo=1/0/N:6,7,8,9,10,21,20,18,19,17,16,15,4,14,13,12,11,3,5,2,1/E:(1,2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.1/rA:45OO1CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s5;s1s2s5;s1;s12;s13;s12;s13;s14;s15s17;s14;s16;s19s20;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280630 0.000000 3.574551 3.960700 0.000000 2.806280 3.570826 1.556138 0.000000 2.377100 2.489834 2.686530 1.542479 0.000000 4.398540 5.296493 1.547653 2.490727 3.942423 0.000000 4.840384 4.649042 1.539694 2.557268 3.348890 2.501394 0.000000 3.228164 3.282267 1.535534 2.565034 3.122537 2.504092 2.512828 0.000000 3.700562 2.827002 3.215559 2.571685 1.529855 4.666362 3.164257 3.633831 0.000000 2.831939 3.407506 3.983446 2.514232 1.541156 4.970599 4.661113 4.555184 2.507569 0.000000 1.399191 1.200799 3.233365 2.537186 1.543218 4.465863 4.145252 2.903862 2.479133 2.463245 0.000000 1.393661 2.840501 4.635527 4.113545 3.731967 5.299780 5.956504 3.935387 4.939077 4.109040 2.474456 0.000000 2.345716 4.244928 5.320533 4.743713 4.665980 5.618473 6.778619 4.793090 6.044391 4.788038 3.689108 1.440867 0.000000 3.651651 5.237489 6.559241 6.118640 6.018205 6.778017 8.018358 5.849126 7.334485 6.146124 4.901105 2.444051 1.418878 0.000000 2.461257 2.772938 5.375043 5.067227 4.486725 6.187491 6.543629 4.367925 5.402117 5.013244 2.992235 1.372576 2.468394 2.836697 0.000000 2.730352 4.965616 5.182830 4.432540 4.644481 5.216391 6.676964 5.048300 6.149535 4.538223 4.111970 2.517854 1.427017 2.461775 3.778072 0.000000 4.178867 5.181140 7.109902 6.810241 6.518537 7.509741 8.469451 6.145801 7.653006 6.796028 5.175697 2.791092 2.464702 1.432542 2.435399 3.769666 0.000000 3.727657 4.154074 6.605925 6.372449 5.885190 7.253227 7.826699 5.513314 6.825371 6.323636 4.410017 2.404810 2.831634 2.435682 1.423856 4.258534 1.372068 0.000000 4.796568 6.589115 7.487658 7.019214 7.089396 7.462911 9.000422 6.915353 8.492488 7.075050 6.132815 3.753947 2.451420 1.430894 4.267488 2.814229 2.500732 3.749640 0.000000 4.103751 6.329779 6.293665 5.590541 5.938008 6.069127 7.803865 6.219943 7.459102 5.711921 5.483753 3.762490 2.428794 2.824376 4.897187 1.373441 4.256752 5.080705 2.430457 0.000000 4.968911 7.037608 7.373567 6.799124 7.053837 7.157905 8.905723 7.068708 8.542404 6.893311 6.365774 4.249311 2.809345 2.434727 5.093699 2.425637 3.750760 4.870401 1.373425 1.424584 0.000000 2.407605 3.875553 2.169483 1.112882 2.151679 2.556561 3.478284 2.907012 3.499586 2.693151 2.728116 3.594916 3.930620 5.309981 4.744648 3.423461 6.166280 5.932533 6.080659 4.514311 5.757248 0.000000 3.770750 4.500248 2.168495 1.108610 2.155880 2.769566 2.684497 3.496574 2.854481 2.680843 3.477240 5.109761 5.628012 7.026831 6.117228 5.115374 7.808700 7.422528 7.826866 6.155535 7.458986 1.768896 0.000000 5.219319 5.907121 2.194815 3.467100 4.826885 1.094958 2.731424 2.766230 5.372916 5.975672 5.227489 5.989263 6.329218 7.374491 6.735310 6.036277 8.006303 7.723871 8.051720 6.834960 7.814765 3.608420 3.752044 0.000000 5.014808 5.994150 2.202447 2.722841 4.249630 1.093552 2.778114 3.475418 4.922506 5.055575 5.066604 6.033920 6.264710 7.483645 7.027825 5.656663 8.328270 8.127806 8.073901 6.413953 7.610886 2.814334 2.550373 1.761515 0.000000 4.033812 5.331650 2.200247 2.763291 4.156534 1.094863 3.473373 2.746375 5.161348 5.031744 4.440269 4.754533 4.841274 5.932469 5.732551 4.360183 6.762190 6.672574 6.502658 5.103537 6.149172 2.370044 3.206666 1.759906 1.768588 0.000000 5.604003 5.350217 2.188022 3.513405 4.361319 2.717693 1.095117 2.784994 4.145585 5.723244 4.967412 6.586560 7.383618 8.534878 7.077220 7.335665 8.922847 8.278012 9.497892 8.411216 9.441646 4.307366 3.682042 2.488377 3.083258 3.727054 0.000000 5.408727 5.387037 2.195405 2.772346 3.658552 2.790745 1.093468 3.480915 3.432731 4.714687 4.756033 6.630526 7.356245 8.661035 7.344729 7.071307 9.230439 8.654899 9.564345 8.133078 9.333628 3.694686 2.437987 3.123228 2.621600 3.811225 1.764264 0.000000 4.839023 4.152553 2.194599 2.882155 3.139284 3.476790 1.098524 2.751701 2.508128 4.506684 3.868349 5.955077 6.961384 8.190214 6.379806 7.019997 8.503925 7.712080 9.288806 8.244070 9.309308 3.921340 3.099619 3.734740 3.810974 4.347036 1.763460 1.769467 0.000000 2.550705 3.149895 2.191725 2.761249 3.249565 2.821979 3.481786 1.096967 4.118299 4.487295 2.680049 3.023668 3.766773 4.776115 3.550039 4.102215 5.123355 4.611372 5.827612 5.256845 6.023409 2.690200 3.806880 3.215436 3.817161 2.620306 3.816067 4.346189 3.748232 0.000000 4.212490 4.184955 2.186121 3.516051 4.194485 2.690434 2.818924 1.095713 4.561564 5.637546 3.953788 4.729875 5.496301 6.406222 5.026172 5.783629 6.623230 6.015460 7.415105 6.852726 7.604668 3.819846 4.332634 2.498389 3.723866 2.983004 2.647622 3.828054 3.167563 1.760930 0.000000 3.281714 2.576021 2.200275 2.933739 2.956010 3.478862 2.732434 1.095586 3.123854 4.461282 2.552456 3.976937 5.090208 6.116774 4.150404 5.540224 6.219954 5.373435 7.320615 6.807052 7.608807 3.471503 3.865540 3.739801 4.353394 3.798943 3.075411 3.750319 2.514334 1.773138 1.754718 0.000000 4.535339 3.908730 3.585580 2.872223 2.178264 4.885422 3.245798 4.351738 1.095627 2.744295 3.450071 5.849867 6.842089 8.185000 6.424034 6.764125 8.608984 7.847102 9.264916 8.008502 9.186844 3.856996 2.716970 5.608199 4.906315 5.494266 4.261667 3.160157 2.674152 4.915898 5.219271 3.984158 0.000000 4.053181 2.909949 2.880528 2.817768 2.191475 4.402998 2.546884 3.100346 1.102309 3.484703 2.797555 5.183069 6.354536 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9.354183 3.690846 2.444226 3.059493 2.590016 3.804846 1.787300 0.000000 5.079613 4.485106 2.223400 2.918172 3.276072 3.500562 1.102256 2.818563 2.680325 4.586959 4.136173 6.270989 7.193249 8.484025 6.818008 7.137243 8.890381 8.155114 9.519128 8.332780 9.458476 3.955955 3.061092 3.744514 3.823458 4.381970 1.782278 1.787094 0.000000 2.797247 3.416457 2.207897 2.827162 3.358779 2.792450 3.514939 1.105833 4.196427 4.657429 2.887834 3.345343 3.972998 5.037079 3.986550 4.162844 5.479512 5.033325 6.010289 5.287247 6.119834 2.780939 3.869489 3.188723 3.799228 2.558986 3.795769 4.379079 3.843292 0.000000 4.454600 4.473050 2.191736 3.549832 4.263797 2.730162 2.781108 1.106477 4.589630 5.735831 4.163062 5.085508 5.744487 6.740129 5.548690 5.861742 7.090889 6.562428 7.663616 6.893047 7.734642 3.892856 4.348385 2.541961 3.770040 3.035420 2.559706 3.793612 3.160352 1.785267 0.000000 3.449044 2.817597 2.218747 2.930422 2.979588 3.507378 2.805366 1.104748 3.118190 4.529012 2.718184 4.232325 5.254461 6.346163 4.541097 5.592079 6.544714 5.760530 7.490778 6.845997 7.708359 3.484379 3.849550 3.797900 4.385266 3.793866 3.137811 3.833951 2.634082 1.790841 1.781201 0.000000 4.585347 3.900467 3.448010 2.795524 2.184615 4.782798 3.121949 4.199967 1.104561 2.832532 3.469782 5.932799 6.939525 8.309970 6.516062 6.875242 8.729783 7.945879 9.393679 8.143198 9.327076 3.803342 2.634649 5.482596 4.822894 5.404951 4.144793 3.147386 2.500715 4.842792 5.016712 3.802477 0.000000 4.041814 2.723199 3.132058 2.985353 2.211191 4.683891 2.997318 3.179437 1.101735 3.504894 2.729605 5.175633 6.368929 7.610996 5.475921 6.618891 7.805948 6.872353 8.824237 7.967256 8.982081 3.934667 3.435438 5.217825 5.120302 5.209927 3.790673 3.606880 2.162080 3.856806 3.943433 2.413442 1.794638 0.000000 4.089510 2.771501 4.358492 3.559986 2.191491 5.813517 4.414696 4.582710 1.104033 2.691686 2.779223 5.233688 6.443227 7.688154 5.520127 6.700223 7.873147 6.924213 8.910592 8.056320 9.073658 4.337489 3.811175 6.553202 6.069698 6.199172 5.363208 4.733072 3.678240 4.990705 5.508025 3.888817 1.793454 1.773535 0.000000 3.251572 3.316278 4.915593 3.502431 2.218349 5.981019 5.544098 5.343525 2.788386 1.105363 2.696568 4.358550 5.230420 6.495383 4.999165 5.260615 6.935991 6.295859 7.533310 6.488915 7.535858 3.696570 3.672924 6.975631 6.066587 6.022914 6.603246 5.662898 5.239784 5.313474 6.435679 5.028266 3.238018 3.761136 2.492633 0.000000 3.928995 4.358129 4.252892 2.781453 2.194247 5.120965 4.677119 5.173421 2.738723 1.105403 3.454522 5.268230 5.926693 7.325087 6.174718 5.565976 8.003029 7.507697 8.203190 6.680371 7.934344 3.124253 2.417285 6.134164 4.921227 5.347158 5.779291 4.480863 4.564425 5.335952 6.190803 5.098645 2.592288 3.796960 2.965280 1.788563 0.000000 2.627839 3.874094 4.256750 2.719975 2.219570 4.921259 5.214892 4.877167 3.503329 1.103334 2.782211 3.808236 4.263494 5.635009 4.876926 3.881926 6.409312 6.090860 6.454850 5.000187 6.199022 2.435206 2.882463 6.001001 4.912880 4.767657 6.234702 5.252936 5.277198 4.658486 5.951508 4.941426 3.824945 4.381545 3.735819 1.791630 1.794249 0.000000 2.783154 2.201872 5.624112 5.220352 4.338193 6.612302 6.683029 4.670204 4.980414 4.981680 2.802857 2.165381 3.469214 3.951506 1.089494 4.686361 3.445638 2.194776 5.385726 5.912235 6.207830 5.098650 6.228220 7.220247 7.398567 6.250777 7.249055 7.489892 6.416021 4.076971 5.436338 4.181210 6.061197 4.870322 4.894248 4.778892 6.052513 5.014678 0.000000 2.407109 4.744207 4.387186 3.539646 3.936465 4.322750 5.867257 4.569108 5.478109 3.899882 3.663861 2.750913 2.180920 3.470549 4.143876 1.093181 4.667094 4.919249 3.931185 2.169571 3.450843 2.484406 4.146577 5.258981 4.599441 3.520319 6.553498 6.137813 6.318151 3.790044 5.407887 5.095063 5.978242 5.910509 5.986535 4.552836 4.611114 3.016773 4.846481 0.000000 5.349254 6.344876 8.401892 8.052889 7.726584 8.684372 9.821556 7.481731 8.849153 8.009697 6.355314 3.928628 3.478801 2.187389 3.457919 4.669326 1.095957 2.168461 2.732968 4.920146 4.123689 7.374771 9.033540 9.212777 9.447467 7.835203 10.239791 10.555997 9.935234 6.451215 8.002138 7.535216 9.817348 8.857016 8.926007 7.979687 9.077263 7.461132 4.353666 5.620522 0.000000 4.675244 4.705717 7.676783 7.374385 6.694693 8.378108 8.876535 6.582055 7.470988 7.182284 5.166791 3.419482 3.946945 3.449767 2.176399 5.380007 2.163977 1.095183 4.665682 6.192686 5.896040 7.012390 8.410860 8.891649 9.224619 7.783067 9.316929 9.717363 8.730479 5.762221 7.147509 6.281539 8.539705 7.338213 7.380377 6.962864 8.284067 6.967157 2.505344 5.995701 2.504655 0.000000 5.847908 7.557724 8.608779 8.190971 8.228959 8.484041 10.145706 8.002596 9.601697 8.309386 7.157569 4.657933 3.469873 2.183005 4.926712 3.934520 2.725369 4.113159 1.096513 3.447889 2.168616 7.270982 9.026445 9.046903 9.072205 7.467122 10.568269 10.708210 10.498319 6.904389 8.510430 8.365277 10.408755 9.761419 9.848269 8.500778 9.252733 7.499205 5.998900 5.027678 2.493207 4.822400 0.000000 4.813333 7.157642 6.440894 5.795494 6.401332 5.872611 7.915810 6.641734 7.943097 6.195921 6.142287 4.683614 3.451554 3.946138 5.918100 2.163813 5.380322 6.192236 3.435696 1.095553 2.189710 4.688786 6.216355 6.636063 5.990758 4.877682 8.458904 8.076922 8.542430 5.776859 7.264094 7.339359 8.353264 8.373569 8.464065 6.822007 6.755544 5.181197 6.840560 2.502583 5.997717 7.270967 4.346861 0.000000 6.115340 8.281046 8.303418 7.803634 8.192602 7.820350 9.846290 8.107291 9.706811 8.083057 7.527553 5.387692 3.946556 3.457075 6.213342 3.440947 4.668479 5.893490 2.165825 2.190888 1.095491 6.734643 8.414894 8.435479 8.153862 6.745020 10.293603 10.186506 10.399969 7.074982 8.625103 8.712795 10.301244 10.016653 10.112150 8.505159 8.822702 7.101885 7.285502 4.349488 4.827875 6.823063 2.503634 2.514298 0.000000 0.5005121 0.1905321 0.1666413 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= 252 252 252 252 253 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 76758 LenC2= 13576 LenP2D= 42924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.16D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 252 252 252 252 253 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -887.187724479864 -887.256004602737 -0.068280122874 -887.520407206496 -0.264402603758 -886.407718233511 1.112688972984 -887.566204698240 -1.158486464728 -887.680987481758 -0.114782783518 -887.683308098304 -0.002320616547 -887.683492977938 -0.000184879634 -887.683578664909 -0.000085686971 -887.683586121472 -0.000007456562 -887.683497747394 0.000088374078 -887.683505419973 -0.000007672579 -887.683504475480 0.000000944493 -887.683505618906 -0.000001143426 -887.683505641315 -0.000000022409 -887.683505642488 -0.000000001173 -887.683505642621 -0.000000000133 -887.683505642675 -0.000000000054 -887.683505642649 0.000000000026 -887.683505643 19 8.841130585677e+02 -5.499056662382e+03 2.010365611651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221428 IEndB= 221428 NGot= 402653184 MDV= 402515219 LenX= 402515219 LenY= 402448214 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. 2.90473398e-02 2.96508240e-01 -6.15891605e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002600620 0.007781000 -0.008205658 0.012235879 -0.028540736 0.064272381 0.000968643 0.001092801 -0.004336092 -0.004441996 0.002120530 -0.011567951 -0.001310615 -0.005193066 0.011599093 -0.000166193 -0.001337390 0.001586992 0.003115240 -0.003121632 0.004190492 -0.002049810 -0.003682516 0.001795829 0.007144315 -0.003961415 0.006442856 -0.005793926 0.006307347 -0.002204496 0.000026674 0.033113737 -0.055448138 -0.004881084 0.008345577 -0.016176733 0.009375029 0.001759218 0.004739332 -0.013084699 -0.007134708 0.000830617 0.000192020 -0.012482307 0.019217095 0.015490863 0.000798896 0.010459253 -0.011735021 0.001293195 -0.010954897 0.007103291 -0.003899577 0.011299027 -0.001934133 -0.008986671 0.012312196 -0.009741597 0.002374382 -0.011197643 -0.001647023 0.008576047 -0.014491188 0.002933344 -0.000094706 0.001935713 0.001395348 0.001156512 0.000825934 0.004172112 -0.006534876 -0.000559685 0.003429719 0.007273047 -0.003811605 -0.007837204 0.000394578 -0.000987447 0.002021155 -0.006952242 -0.003196825 0.003228067 0.006881368 -0.004314294 0.003572105 -0.001969082 -0.002078792 -0.004925616 -0.000324239 -0.001641882 0.003870682 -0.005244207 -0.003583774 0.001151708 0.000323533 0.005225414 0.003474340 0.004231415 -0.003717942 -0.003812362 0.003287546 0.004715533 -0.003149927 0.001831811 0.003331199 -0.000653531 0.000659247 0.006275813 0.006122333 0.002621833 -0.003001366 -0.002687921 -0.000640056 -0.002464139 -0.002054843 0.000986842 -0.003041952 0.000874486 0.001118345 -0.000904157 -0.004842169 -0.002780268 0.000567352 -0.001172010 -0.002071725 0.002260017 -0.004606690 -0.002498085 0.000297416 0.001687915 0.003235666 -0.003663652 -0.003657518 -0.000114970 -0.002629244 0.064272381 0.010039275 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -887.698456740449 -887.698484529614 -0.000027789165 -887.698484534328 -0.000000004713 -887.698484587228 -0.000000052901 -887.698484602900 -0.000000015672 -887.698484606659 -0.000000003758 -887.698484606839 -0.000000000181 -887.698484606872 -0.000000000033 -887.698484607 8 8.830489272962e+02 -5.439799308241e+03 1.981405991916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221428 IEndB= 221428 NGot= 402653184 MDV= 402515219 LenX= 402515219 LenY= 402448214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 -18.818598 -18.767037 -10.034803 -9.974861 -9.934363 -9.923849 -9.922325 -9.912651 -9.911324 -9.910898 -9.910583 -9.910172 -9.908913 -9.907976 -9.907130 -9.895378 -9.893461 -9.884140 -9.878369 -9.876938 -9.874759 -1.017063 -0.946678 -0.799456 -0.761497 -0.748731 -0.725045 -0.706525 -0.677623 -0.659412 -0.624903 -0.613761 -0.612331 -0.608021 -0.603299 -0.565521 -0.562211 -0.534841 -0.499895 -0.480548 -0.468139 -0.453251 -0.437635 -0.431982 -0.421173 -0.418156 -0.401331 -0.397447 -0.395909 -0.387863 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5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13229 0.85936 0.93914 0.90490 1.01428 1.21054 1.22398 0.19875 0.43445 0.40304 1.13251 0.85913 0.97440 0.86403 1.27581 1.05869 1.04859 0.41611 0.33730 0.24685 1.17442 0.81404 0.72618 0.48143 0.84997 0.84549 0.85160 -0.02085 0.00815 -0.02913 1.17435 0.81406 0.72189 0.67585 0.91949 0.88106 0.83840 0.16980 0.11873 0.09120 1.17438 0.81386 0.72551 0.53715 0.84820 0.84653 0.87414 0.02959 -0.00822 0.00265 1.17429 0.81423 0.72527 0.70949 0.91601 0.91428 0.86328 0.24080 0.23101 0.13951 1.17427 0.81425 0.72431 0.70841 0.86309 0.91421 0.92274 0.14243 0.22745 0.23682 1.17425 0.81424 0.72213 0.72613 0.91344 0.88126 0.91212 0.21077 0.17523 0.19745 1.17424 0.81426 0.72333 0.71792 0.87662 0.93027 0.90395 0.16228 0.23599 0.18277 1.17427 0.81422 0.72490 0.71917 0.92268 0.84470 0.92943 0.21155 0.13707 0.23893 1.17471 0.81369 0.80591 0.29704 0.81199 0.78465 0.81038 0.11711 0.12655 0.07789 1.17443 0.81384 0.77115 0.32536 0.75692 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0.000001494 -0.000006057 -0.000009276 -0.000005535 -0.000001152 0.000002005 -0.000003381 0.000004668 0.000005298 0.000003636 -0.000004074 -0.000000006 0.000001899 260.20209999999986 AuxInfo=1/0/N:6,7,8,9,10,21,20,18,19,17,16,15,4,14,13,12,11,3,5,2,1/E:(1,2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.1/rA:45OO1CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s5;s1s2s5;s1;s12;s13;s12;s13;s14;s15s17;s14;s16;s19s20;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000215215 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:6,7,8,9,10,21,20,18,19,17,16,15,4,14,13,12,11,3,5,2,1/E:(1,2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.1/rA:45OO1CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s5;s1s2s5;s1;s12;s13;s12;s13;s14;s15s17;s14;s16;s19s20;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11544.inp" -scrdir="/scratch/" chk=000215215-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 000215215 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000827 0.000134 0.120496 0.025727 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.869873e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1687.6459342022 258 600 258 77 77 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 45 45 45 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 0 260.20209999999986 AuxInfo=1/0/N:6,7,8,9,10,21,20,18,19,17,16,15,4,14,13,12,11,3,5,2,1/E:(1,2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.1/rA:45OO1CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s5;s1s2s5;s1;s12;s13;s12;s13;s14;s15s17;s14;s16;s19s20;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349700 0.000000 3.709344 4.154760 0.000000 2.876339 3.651177 1.569878 0.000000 2.420064 2.490670 2.748960 1.569809 0.000000 4.468098 5.461337 1.557470 2.499668 3.986242 0.000000 5.024242 4.925103 1.554383 2.590599 3.466791 2.511458 0.000000 3.432768 3.536138 1.551136 2.597884 3.192492 2.521354 2.539623 0.000000 3.757362 2.804000 3.295904 2.617394 1.547349 4.756323 3.331530 3.678637 0.000000 2.907052 3.429936 4.020883 2.519221 1.565966 4.972018 4.719164 4.656091 2.527834 0.000000 1.413563 1.248366 3.368193 2.581437 1.540755 4.550343 4.354733 3.092207 2.503060 2.486575 0.000000 1.425651 2.951918 4.831685 4.225551 3.805816 5.428164 6.206614 4.221978 5.024810 4.208506 2.531546 0.000000 2.389967 4.357677 5.439376 4.837532 4.759354 5.652138 6.937669 4.978930 6.145480 4.950044 3.748418 1.441765 0.000000 3.726445 5.379444 6.736988 6.254280 6.138676 6.877726 8.237669 6.100389 7.460673 6.324839 4.992731 2.477965 1.448266 0.000000 2.507791 2.889338 5.679278 5.229273 4.565955 6.444890 6.919550 4.786374 5.489675 5.081236 3.067499 1.398422 2.482225 2.862040 0.000000 2.774550 5.078249 5.185919 4.484462 4.752274 5.096312 6.711524 5.097983 6.267246 4.758627 4.169545 2.523738 1.433275 2.485203 3.802648 0.000000 4.253751 5.324978 7.369264 6.973798 6.631910 7.713097 8.786032 6.498359 7.771927 6.935020 5.273212 2.832673 2.490009 1.434273 2.462476 3.793449 0.000000 3.785127 4.274091 6.913963 6.541640 5.973820 7.521193 8.206229 5.931012 6.918789 6.409639 4.491839 2.437110 2.851905 2.453688 1.430480 4.284872 1.394300 0.000000 4.870445 6.731665 7.606361 7.134526 7.214621 7.486660 9.149395 7.095704 8.623726 7.281620 6.222200 3.786075 2.481096 1.434364 4.296238 2.838018 2.505464 3.773525 0.000000 4.171884 6.467351 6.272485 5.648148 6.069227 5.902160 7.800836 6.243625 7.601125 5.967754 5.564508 3.792711 2.458330 2.850633 4.940473 1.397335 4.284783 5.121117 2.448868 0.000000 5.050213 7.190406 7.414445 6.887949 7.191296 7.072025 8.964879 7.161526 8.688846 7.137928 6.460934 4.292200 2.851130 2.463245 5.143080 2.454750 3.780517 4.916928 1.396221 1.430714 0.000000 2.453377 3.939510 2.176240 1.106936 2.160838 2.534786 3.492274 2.960337 3.528282 2.700219 2.739077 3.684984 4.016694 5.439315 4.879663 3.469011 6.316404 6.081261 6.195461 4.570857 5.847477 0.000000 3.819428 4.544508 2.175968 1.110363 2.160673 2.806052 2.679258 3.519741 2.885804 2.619701 3.493686 5.200025 5.718644 7.156795 6.246987 5.184941 7.954700 7.563940 7.947389 6.237246 7.563690 1.774024 0.000000 5.337658 6.133012 2.206691 3.485009 4.890206 1.106271 2.717612 2.793775 5.475315 5.996373 5.361288 6.181692 6.405400 7.526221 7.085730 5.927617 8.291623 8.093225 8.106917 6.657682 7.730399 3.608468 3.779231 0.000000 5.029029 6.119176 2.211683 2.704162 4.267533 1.107107 2.796018 3.500013 5.014579 4.991014 5.108979 6.098947 6.241806 7.522233 7.215244 5.490148 8.463138 8.324090 8.040795 6.198306 7.471950 2.740627 2.563614 1.788744 0.000000 4.049795 5.435468 2.210910 2.777110 4.176638 1.106531 3.492007 2.747271 5.219461 5.037977 4.467490 4.818372 4.819340 5.977069 5.914667 4.185146 6.901727 6.867893 6.479897 4.890181 6.022044 2.362427 3.271274 1.789798 1.791459 0.000000 5.780229 5.640145 2.195237 3.545760 4.473056 2.726905 1.106754 2.777755 4.309848 5.787366 5.175641 6.835630 7.520219 8.737725 7.479150 7.322326 9.248381 8.687365 9.613239 8.344600 9.445353 4.317303 3.697683 2.463693 3.128816 3.733643 0.000000 5.571986 5.658179 2.206682 2.814054 3.803651 2.764179 1.107089 3.512263 3.672231 4.769764 4.959623 6.847827 7.483887 8.842152 7.680795 7.080234 9.503682 8.990903 9.673907 8.097753 9.354183 3.690845 2.444225 3.059492 2.590015 3.804845 1.787300 0.000000 5.079613 4.485106 2.223400 2.918172 3.276071 3.500562 1.102256 2.818563 2.680325 4.586958 4.136173 6.270988 7.193249 8.484024 6.818007 7.137243 8.890381 8.155113 9.519128 8.332780 9.458476 3.955955 3.061091 3.744514 3.823458 4.381970 1.782279 1.787094 0.000000 2.797247 3.416457 2.207897 2.827162 3.358778 2.792450 3.514939 1.105833 4.196427 4.657428 2.887834 3.345342 3.972998 5.037079 3.986550 4.162845 5.479512 5.033325 6.010288 5.287247 6.119834 2.780939 3.869488 3.188724 3.799228 2.558987 3.795770 4.379079 3.843291 0.000000 4.454600 4.473051 2.191735 3.549832 4.263796 2.730161 2.781107 1.106477 4.589630 5.735830 4.163062 5.085508 5.744487 6.740129 5.548691 5.861742 7.090889 6.562428 7.663615 6.893047 7.734642 3.892856 4.348384 2.541961 3.770039 3.035419 2.559705 3.793611 3.160352 1.785267 0.000000 3.449043 2.817597 2.218747 2.930421 2.979587 3.507378 2.805366 1.104747 3.118190 4.529011 2.718184 4.232324 5.254461 6.346163 4.541097 5.592079 6.544714 5.760530 7.490778 6.845998 7.708359 3.484378 3.849549 3.797900 4.385265 3.793866 3.137812 3.833951 2.634082 1.790841 1.781202 0.000000 4.585347 3.900467 3.448011 2.795524 2.184615 4.782799 3.121950 4.199967 1.104560 2.832531 3.469782 5.932799 6.939525 8.309969 6.516062 6.875242 8.729783 7.945879 9.393679 8.143198 9.327076 3.803342 2.634648 5.482596 4.822894 5.404952 4.144794 3.147387 2.500715 4.842792 5.016712 3.802477 0.000000 4.041814 2.723199 3.132057 2.985353 2.211190 4.683891 2.997318 3.179437 1.101735 3.504893 2.729605 5.175632 6.368929 7.610995 5.475921 6.618891 7.805947 6.872353 8.824237 7.967255 8.982080 3.934666 3.435438 5.217825 5.120302 5.209927 3.790674 3.606881 2.162080 3.856806 3.943433 2.413442 1.794638 0.000000 4.089509 2.771501 4.358492 3.559985 2.191491 5.813517 4.414696 4.582710 1.104033 2.691685 2.779223 5.233688 6.443227 7.688154 5.520127 6.700224 7.873147 6.924213 8.910592 8.056320 9.073658 4.337489 3.811175 6.553202 6.069697 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5.277197 4.658486 5.951507 4.941425 3.824944 4.381544 3.735818 1.791629 1.794248 0.000000 2.783154 2.201872 5.624112 5.220352 4.338193 6.612302 6.683029 4.670204 4.980414 4.981680 2.802857 2.165382 3.469214 3.951506 1.089495 4.686361 3.445639 2.194776 5.385727 5.912236 6.207830 5.098650 6.228220 7.220248 7.398567 6.250778 7.249055 7.489891 6.416020 4.076971 5.436338 4.181210 6.061197 4.870321 4.894248 4.778893 6.052513 5.014679 0.000000 2.407110 4.744207 4.387187 3.539646 3.936466 4.322750 5.867258 4.569109 5.478110 3.899883 3.663862 2.750913 2.180921 3.470549 4.143877 1.093181 4.667094 4.919250 3.931185 2.169571 3.450843 2.484406 4.146577 5.258982 4.599442 3.520319 6.553499 6.137813 6.318151 3.790044 5.407887 5.095063 5.978243 5.910509 5.986536 4.552836 4.611114 3.016774 4.846482 0.000000 5.349254 6.344875 8.401892 8.052888 7.726584 8.684372 9.821556 7.481730 8.849153 8.009697 6.355314 3.928629 3.478801 2.187389 3.457918 4.669325 1.095956 2.168462 2.732968 4.920145 4.123689 7.374770 9.033540 9.212777 9.447467 7.835203 10.239791 10.555996 9.935234 6.451214 8.002138 7.535216 9.817348 8.857015 8.926007 7.979687 9.077262 7.461133 4.353666 5.620522 0.000000 4.675244 4.705718 7.676783 7.374386 6.694694 8.378108 8.876536 6.582054 7.470988 7.182284 5.166792 3.419483 3.946945 3.449767 2.176400 5.380007 2.163977 1.095183 4.665681 6.192686 5.896039 7.012390 8.410860 8.891649 9.224620 7.783067 9.316929 9.717363 8.730479 5.762221 7.147509 6.281540 8.539706 7.338213 7.380378 6.962865 8.284067 6.967158 2.505345 5.995701 2.504655 0.000000 5.847908 7.557724 8.608779 8.190971 8.228959 8.484041 10.145706 8.002595 9.601696 8.309386 7.157569 4.657933 3.469873 2.183006 4.926711 3.934520 2.725368 4.113160 1.096513 3.447889 2.168616 7.270982 9.026445 9.046903 9.072206 7.467122 10.568270 10.708210 10.498318 6.904389 8.510430 8.365276 10.408755 9.761419 9.848269 8.500778 9.252733 7.499206 5.998900 5.027678 2.493207 4.822399 0.000000 4.813334 7.157642 6.440895 5.795494 6.401333 5.872610 7.915810 6.641734 7.943097 6.195922 6.142287 4.683614 3.451554 3.946138 5.918100 2.163814 5.380322 6.192236 3.435696 1.095553 2.189710 4.688786 6.216355 6.636063 5.990759 4.877682 8.458904 8.076922 8.542429 5.776859 7.264094 7.339359 8.353264 8.373569 8.464065 6.822007 6.755544 5.181198 6.840561 2.502582 5.997717 7.270967 4.346862 0.000000 6.115341 8.281046 8.303419 7.803634 8.192602 7.820350 9.846290 8.107291 9.706811 8.083058 7.527553 5.387692 3.946556 3.457076 6.213343 3.440947 4.668479 5.893491 2.165826 2.190888 1.095492 6.734643 8.414894 8.435480 8.153862 6.745020 10.293603 10.186505 10.399969 7.074982 8.625103 8.712795 10.301244 10.016653 10.112150 8.505158 8.822702 7.101885 7.285503 4.349488 4.827875 6.823063 2.503635 2.514298 0.000000 C19H24O2 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 0 260.20209999999986 AuxInfo=1/0/N:6,7,8,9,10,21,20,18,19,17,16,15,4,14,13,12,11,3,5,2,1/E:(1,2,3)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,20.1/rA:45OO1CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s3;s5;s5;s1s2s5;s1;s12;s13;s12;s13;s14;s15s17;s14;s16;s19s20;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5005121 0.1905321 0.1666413 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= 76758 LenC2= 13576 LenP2D= 42924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.16D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 252 252 252 252 252 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -887.215353472207 -887.221916585315 -0.006563113108 -887.486022275229 -0.264105689914 -886.640553881749 0.845468393479 -887.630002008476 -0.989448126726 -887.692962932559 -0.062960924083 -887.697989416380 -0.005026483821 -887.698245914636 -0.000256498256 -887.698325572101 -0.000079657465 -887.698334931754 -0.000009359653 -887.698423008023 -0.000088076270 -887.698430676022 -0.000007667999 -887.698429343729 0.000001332293 -887.698430933437 -0.000001589708 -887.698430977038 -0.000000043601 -887.698430979095 -0.000000002057 -887.698430979206 -0.000000000111 -887.698430979199 0.000000000007 -887.698430979 18 8.830493795510e+02 -5.439800871565e+03 1.981407126833e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221860 IEndB= 221860 NGot= 402653184 MDV= 402514787 LenX= 402514787 LenY= 402447782 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652472 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= 800000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 4.81D+02 1.46D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.21D+02 2.60D+00. 135 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 5.56D-01 9.21D-02. 135 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 1.41D-04 1.04D-03. 72 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 4.12D-08 1.77D-05. 5 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 4.33D-12 2.33D-07. 2 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 1.54D-15 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 619 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.382 -18.166 227.105 15.613 29.551 154.466 447.387 -48.290 471.982 39.657 104.714 267.094 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7135.800S 2017-11-24T06:28:01.000+01:00 -18.81858 -18.76705 -10.03481 -9.97483 -9.93436 -9.92383 -9.92230 -9.91265 -9.91130 -9.91087 -9.91056 -9.91015 -9.90889 -9.90796 -9.90710 -9.89538 -9.89346 -9.88415 -9.87837 -9.87695 -9.87476 -1.01706 -0.94668 -0.79944 -0.76149 -0.74872 -0.72504 -0.70652 -0.67761 -0.65940 -0.62491 -0.61376 -0.61233 -0.60803 -0.60329 -0.56551 -0.56220 -0.53483 -0.49988 -0.48055 -0.46812 -0.45324 -0.43762 -0.43198 -0.42117 -0.41815 -0.40132 -0.39745 -0.39591 -0.38786 -0.38480 -0.37822 -0.36580 -0.35972 -0.35873 -0.35300 -0.34901 -0.34150 -0.33737 -0.33442 -0.33209 -0.31876 -0.31599 -0.31230 -0.30896 -0.30682 -0.30541 -0.29474 -0.29136 -0.28722 -0.27655 -0.26954 -0.26154 -0.24546 -0.22766 -0.22658 -0.19384 -0.07717 -0.05080 -0.04564 -0.00406 0.04623 0.04717 0.07077 0.09080 0.09412 0.10229 0.10752 0.10941 0.11595 0.11927 0.12489 0.12531 0.13011 0.13326 0.13462 0.13584 0.14378 0.14781 0.15376 0.15793 0.16014 0.16482 0.16896 0.17219 0.17469 0.18322 0.18994 0.19567 0.19874 0.20574 0.20725 0.21654 0.21917 0.22137 0.22904 0.23148 0.23973 0.24153 0.24675 0.25458 0.25717 0.26502 0.26672 0.27064 0.27760 0.28285 0.29009 0.29369 0.30246 0.31074 0.31368 0.31892 0.32677 0.33099 0.33292 0.34105 0.34863 0.35056 0.35680 0.35865 0.36481 0.36803 0.37482 0.38187 0.38331 0.39071 0.39362 0.39521 0.39775 0.40007 0.40683 0.41866 0.42275 0.42396 0.42982 0.43036 0.43938 0.44315 0.45355 0.46163 0.46744 0.47581 0.49208 0.49265 0.50304 0.51368 0.52060 0.53574 0.55380 0.55982 0.56836 0.57993 0.58519 0.59472 0.60990 0.62717 0.62956 0.64157 0.64855 0.69012 0.69282 0.71101 0.72052 0.74522 0.76788 0.77652 0.79651 0.82398 0.83480 0.85432 0.88539 0.88843 0.89789 0.91531 0.94158 0.95190 0.96551 0.97183 0.98017 0.98875 0.99408 1.00744 1.01430 1.02813 1.03314 1.04761 1.05093 1.08060 1.10172 1.10531 1.12106 1.13053 1.13771 1.14556 1.16409 1.17211 1.18127 1.18377 1.20063 1.21736 1.22238 1.24605 1.25835 1.27900 1.28310 1.30067 1.34050 1.36372 1.39082 1.39698 1.41706 1.45747 1.48216 1.50984 1.76773 1.80979 22.26429 22.43383 22.47154 22.52286 22.56162 22.57084 22.59155 22.61032 22.64203 22.64463 22.65259 22.65792 22.66726 22.68820 22.70630 22.71375 22.72267 22.76427 22.79003 41.55162 41.57036 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 O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.320692 -0.213263 0.298537 -0.404293 0.155746 -0.728152 -0.728127 -0.726812 -0.721850 -0.716868 0.179850 0.278716 0.102974 0.429251 -0.351629 -0.360659 -0.457327 -0.226741 -0.421761 -0.237629 -0.238560 0.209023 0.193479 0.212338 0.209692 0.216942 0.208305 0.204733 0.234344 0.224310 0.209111 0.223273 0.209971 0.226575 0.224822 0.224476 0.218355 0.235324 0.304288 0.255273 0.238946 0.229400 0.239045 0.228644 0.228624 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C C C C C C C C C C C -0.320692 -0.213263 0.298537 -0.001791 0.155746 -0.089181 -0.080746 -0.070118 -0.060483 -0.038714 0.179850 0.278716 0.102974 0.429251 -0.047341 -0.105386 -0.218381 0.002660 -0.182716 -0.008985 -0.009936 0.00000 -3.62469056e-02 6.93230263e-01 2.99587289e-01 2.64382032e+02 -1.81658071e+01 2.27104613e+02 1.56133029e+01 2.95506161e+01 1.54465708e+02 -12.2672 -4.9370 -0.0006 -0.0005 0.0002 5.7949 16.7080 25.5636 44.0913 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2221 25.5313 44.0823 64.9739 82.7540 100.1398 146.0168 172.9627 175.5939 192.9801 209.8932 214.0670 221.1248 238.4437 247.7332 265.5866 274.9550 276.2507 284.7578 301.8962 330.7767 348.2050 369.1668 390.8183 412.7589 419.9884 426.2344 439.8385 468.9609 501.8770 509.5634 514.0944 568.9104 577.4854 617.5182 637.7965 704.8240 713.8621 737.4621 748.9872 766.6825 785.5607 786.7529 815.4131 827.4729 865.6690 880.4613 883.6394 911.9875 925.8589 927.0279 927.2976 939.1519 944.1785 967.7477 977.2453 986.5768 995.2009 1004.9516 1014.6703 1022.1367 1030.0434 1032.2109 1056.3121 1087.0731 1131.5492 1144.0497 1146.5970 1171.7060 1181.2554 1200.2653 1211.7927 1225.8300 1237.2603 1249.1200 1251.9112 1263.0835 1324.9904 1342.1744 1372.9108 1373.5375 1377.5034 1378.9281 1399.2227 1402.7611 1404.9887 1421.5090 1439.8898 1448.9150 1450.0298 1457.7669 1461.7456 1467.1528 1469.0987 1470.7145 1476.3277 1481.9489 1488.4876 1497.3298 1499.6513 1512.3502 1577.1394 1596.8118 1627.5643 1637.7328 2961.9664 2967.4603 2971.6846 2977.2103 2981.4982 2995.3721 3033.8986 3054.9311 3060.2265 3061.9785 3068.9255 3077.5615 3077.9198 3088.2280 3094.8286 3097.4876 3107.3170 3123.7480 3129.9775 3136.7781 3155.3284 3157.0857 3174.9258 3213.5098 4.3120 4.2859 2.6955 6.9258 4.4271 4.1458 3.8359 1.9329 3.9541 3.0236 1.4290 2.9007 2.9297 1.0525 1.4030 1.1663 1.1853 3.1720 2.5215 1.9062 3.5595 2.6258 2.4597 2.8692 2.0483 3.1235 3.2648 2.6928 3.3256 3.3003 4.5981 6.2288 3.4012 4.8594 5.0480 3.4833 5.8657 5.9971 3.7862 1.3318 7.0396 2.3653 3.7823 1.5208 2.9022 2.6071 2.4851 1.6441 2.2201 1.3863 1.5824 1.7451 1.2930 1.4188 1.3720 1.7476 1.3480 1.3383 1.5663 2.6456 1.6592 1.9077 1.4946 2.8348 2.6883 2.1252 1.6841 1.5512 1.0838 1.3360 2.5979 1.9549 3.3054 1.9436 3.2773 3.1251 1.6750 1.5347 1.3239 1.4353 1.6129 1.2100 1.2051 1.2127 3.1714 1.2413 4.5897 2.7062 2.4135 1.0822 1.0549 1.0520 1.0497 1.0554 1.0515 1.0513 1.0571 1.0626 1.0647 1.0566 3.8000 7.3518 5.7083 9.4063 7.7380 1.0368 1.0576 1.0366 1.0395 1.0347 1.0363 1.0980 1.0996 1.0993 1.0994 1.0984 1.1003 1.0992 1.1000 1.1004 1.0964 1.0981 1.0862 1.0872 1.0901 1.0969 1.0963 1.0969 1.0940 0.0003 0.0016 0.0031 0.0172 0.0179 0.0245 0.0482 0.0341 0.0718 0.0663 0.0371 0.0783 0.0844 0.0353 0.0507 0.0485 0.0528 0.1426 0.1205 0.1024 0.2295 0.1876 0.1975 0.2582 0.2056 0.3246 0.3495 0.3069 0.4309 0.4898 0.7034 0.9699 0.6486 0.9548 1.1342 0.8349 1.7168 1.8006 1.2132 0.4402 2.4380 0.8600 1.3794 0.5958 1.1708 1.1511 1.1350 0.7563 1.0879 0.7002 0.8012 0.8841 0.6719 0.7452 0.7571 0.9834 0.7730 0.7810 0.9320 1.6048 1.0213 1.1925 0.9382 1.8636 1.8717 1.6032 1.2987 1.2015 0.8767 1.0984 2.2051 1.6913 2.9264 1.7530 3.0128 2.8858 1.5744 1.5875 1.4051 1.5940 1.7928 1.3527 1.3501 1.3989 3.6768 1.4437 5.4642 3.3058 2.9852 1.3407 1.3208 1.3243 1.3313 1.3420 1.3400 1.3500 1.3678 1.3871 1.4065 1.4000 5.1208 10.7741 8.5755 14.6806 12.2282 5.3590 5.4870 5.3936 5.4285 5.4193 5.4780 5.9547 6.0464 6.0659 6.0733 6.0949 6.1400 6.1354 6.1811 6.2098 6.1979 6.2470 6.2446 6.2753 6.3193 6.4344 6.4381 6.5148 6.6560 0.1406 0.3208 0.0041 0.1972 0.8405 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