Gaussian 09 GINC-KIMIK2031 CBGUSER 000227643 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.1812999999999 0 1 AuxInfo=1/0/N:18,11,12,17,7,8,10,15,4,14,13,5,6,16,9,3,2,1/E:(2,3)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:40O1CC3CC3C3CCC3CCCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s5s7;s6;s6;s2;s2;s9;s5s13;s10;s1s9s15;s13;s17;s4;s4;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9288.inp" -scrdir="/scratch/" chk=000227643.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227643 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 16 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 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 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 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 (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 1 2 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 15 17 17 17 18 18 18 16 3 4 11 12 5 6 7 19 20 8 14 9 10 8 21 22 23 24 13 16 15 25 26 27 28 29 30 31 32 14 17 33 16 34 35 18 36 37 38 39 40 1.2088 1.5287 1.5545 1.5443 1.5423 1.4184 1.3966 1.5268 1.1078 1.1053 1.5051 1.4013 1.4182 1.5117 1.5299 1.1058 1.1076 1.1118 1.1093 1.3958 1.4797 1.5372 1.1104 1.1103 1.0969 1.0957 1.0945 1.097 1.0939 1.0958 1.4046 1.5019 1.0886 1.5288 1.1041 1.104 1.5275 1.1093 1.1176 1.0976 1.0962 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 11 2 2 5 2 2 2 7 7 19 3 3 8 3 3 9 4 4 4 8 8 21 5 5 5 7 7 23 6 6 13 6 6 6 15 15 25 2 2 2 27 27 28 2 2 2 30 30 31 9 9 14 5 5 13 10 10 10 16 16 34 1 1 9 13 13 13 18 18 36 17 17 17 38 38 39 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 4 11 12 11 12 12 5 6 6 7 19 20 19 20 20 8 14 14 9 10 10 8 21 22 21 22 22 7 23 24 23 24 24 13 16 16 15 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 17 17 13 33 33 16 34 35 34 35 35 9 15 15 18 36 37 36 37 37 38 39 40 39 40 40 112.3408 110.263 108.8679 106.3647 108.7693 110.2041 121.9046 121.6316 116.4523 112.2881 109.6594 109.5971 109.2057 110.3129 105.5547 122.0148 121.3915 116.5937 121.957 128.0447 109.9883 109.1792 110.536 110.4855 110.3149 110.1834 106.1144 112.1865 108.6842 110.4362 110.0635 109.7727 105.4757 121.1649 110.2622 128.5709 106.1396 111.0161 110.2269 111.6784 111.8534 106.0057 112.5063 111.017 111.3417 107.0223 106.8603 107.8355 111.9781 111.5676 110.8631 107.3626 107.0858 107.7538 117.1935 122.1965 120.6097 121.7628 119.5411 118.6936 105.9595 112.3767 112.3872 110.1786 110.2546 105.7457 128.2488 124.134 107.6152 111.5685 109.7654 110.4565 110.2959 109.1976 105.3756 111.0929 110.8592 112.004 107.3156 107.5474 107.8176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D121 4 4 11 11 12 12 3 3 3 11 11 11 12 12 12 3 3 3 4 4 4 12 12 12 3 3 3 4 4 4 11 11 11 2 2 6 6 2 2 5 5 2 2 2 19 19 19 20 20 20 3 3 3 14 14 14 3 3 8 8 3 3 10 10 3 3 3 9 9 9 4 4 4 21 21 21 22 22 22 6 6 16 16 6 6 13 13 6 6 6 25 25 25 26 26 26 9 9 17 17 9 9 9 14 14 14 10 10 34 34 35 35 13 13 13 36 36 36 37 37 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 14 14 14 14 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 13 13 13 13 16 16 16 16 15 15 15 15 15 15 15 15 15 14 14 14 14 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 5 6 5 6 5 6 7 19 20 7 19 20 7 19 20 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 8 14 8 14 9 10 9 10 8 21 22 8 21 22 8 21 22 7 23 24 7 23 24 13 33 13 33 13 16 13 16 15 25 26 15 25 26 5 23 24 5 23 24 5 23 24 14 17 14 17 1 15 1 15 16 34 35 16 34 35 16 34 35 5 33 5 33 18 36 37 18 36 37 1 9 1 9 1 9 38 39 40 38 39 40 38 39 40 -7.4255 173.8507 -125.8779 55.3983 113.1099 -65.6139 40.0021 -81.5963 162.9706 160.7274 39.129 -76.3041 -80.5902 157.8114 42.3783 -65.794 54.117 174.275 172.1527 -67.9363 52.2217 54.4169 174.3279 -65.5141 58.1742 178.5426 -61.3555 -179.115 -58.7466 61.3553 -62.8741 57.4943 177.5962 -2.088 177.9672 176.6984 -3.2464 -178.2418 3.0271 2.9682 -175.7629 -63.3097 175.1684 58.0165 58.5476 -62.9743 179.8738 174.1256 52.6037 -64.5482 -20.7865 101.1527 -143.5953 159.1609 -78.9 36.3521 1.6927 -178.8855 -178.255 1.1668 -1.119 179.353 177.8177 -1.7103 179.6051 -58.8523 58.2997 0.7507 122.2933 -120.5547 52.166 -68.983 175.3488 173.8218 52.6728 -62.9954 -69.3436 169.5075 53.8392 -0.5882 179.5952 178.8456 -0.971 -177.5197 1.971 2.9968 -177.5125 0.4461 -119.9337 120.9248 -120.6713 118.949 -0.1926 120.701 0.3213 -118.8202 0.2942 -179.1323 -179.8861 0.6874 111.8494 -125.5772 -9.8079 -67.9611 54.6123 170.3816 178.0835 -1.4332 -60.1171 120.3662 56.2284 -123.2883 -59.82 -179.053 60.4722 177.9111 58.6781 -61.7968 62.5631 -56.6699 -177.1447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10803 LenP2D= 35484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.08D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00234 0.00277 0.00318 0.00400 0.00553 0.00680 0.01017 0.01101 0.01304 0.01436 0.01569 0.01731 0.02025 0.02106 0.02286 0.02747 0.02977 0.03220 0.03837 0.04247 0.04362 0.04408 0.04820 0.04886 0.05214 0.05277 0.05347 0.05449 0.05456 0.05514 0.05531 0.05634 0.05686 0.05860 0.05934 0.06397 0.07193 0.07704 0.07769 0.08441 0.08495 0.08583 0.08692 0.09258 0.09548 0.10317 0.10890 0.12009 0.12857 0.14371 0.15777 0.15952 0.15999 0.16000 0.16006 0.16020 0.16043 0.16099 0.16268 0.16377 0.16638 0.18896 0.21944 0.22628 0.22984 0.23669 0.24725 0.24960 0.24989 0.25737 0.26773 0.27349 0.28175 0.28405 0.28469 0.28695 0.29297 0.29475 0.30156 0.30514 0.31346 0.31878 0.32293 0.32361 0.32410 0.32580 0.32668 0.32673 0.32849 0.32959 0.33060 0.33102 0.33155 0.33235 0.33267 0.33998 0.34071 0.34138 0.34176 0.34201 0.34250 0.34321 0.34395 0.34520 0.34959 0.36901 0.38500 0.41390 0.44528 0.44888 0.47105 0.50741 0.86613 RFO step: Lambda=-5.08901057D-08. 1 2 0.00106691 0.00000085 0.00000078 0.00000037 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 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 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 D121 2.39048 2.93891 2.95179 2.94461 2.94949 2.70846 2.69536 2.90443 2.09772 2.09289 2.88441 2.68660 2.69286 2.90195 2.90462 2.09058 2.09194 2.09961 2.09103 2.69145 2.80608 2.92737 2.08803 2.08606 2.08071 2.08900 2.09148 2.08592 2.09156 2.08699 2.65888 2.87124 2.07573 2.90499 2.09108 2.08589 2.93521 2.09177 2.08608 2.08485 2.08863 2.08918 1.94042 1.96933 1.90543 1.84777 1.89403 1.90482 2.11233 2.14225 2.02785 1.98352 1.90159 1.88326 1.89428 1.93419 1.86307 2.14019 2.11069 2.03220 2.12310 2.24636 1.91342 1.89579 1.92753 1.92853 1.92230 1.92408 1.86578 1.97298 1.89523 1.90636 1.89724 1.93779 1.84966 2.13256 1.92770 2.22292 1.84173 1.91854 1.96557 1.92313 1.95621 1.85957 1.97033 1.94090 1.90418 1.89442 1.86871 1.88195 1.95135 1.92102 1.94363 1.88218 1.87390 1.88933 2.01932 2.15143 2.11200 2.15251 2.06023 2.07040 1.84612 1.95641 1.98590 1.88734 1.92361 1.86305 2.22928 2.17350 1.88028 1.96230 1.90202 1.91881 1.90597 1.88509 1.88823 1.92671 1.92506 1.94178 1.88094 1.89757 1.89024 -0.23632 2.94827 -2.30928 0.87531 1.85272 -1.24588 0.77675 -1.33771 2.92898 2.92131 0.80686 -1.20964 -1.31906 2.84966 0.83317 -1.31698 0.81724 2.89086 2.84008 -1.30888 0.76474 0.80455 2.93877 -1.27080 0.99778 3.08922 -1.09854 3.11525 -1.07649 1.01892 -1.16205 0.92940 3.02481 0.04227 -3.11503 -3.13962 -0.01375 3.09265 -0.07891 -0.00788 3.10374 -1.10857 3.06478 1.00408 1.00998 -1.09986 3.12262 3.05048 0.94064 -1.12006 -0.36526 1.74156 -2.53202 2.79138 -1.38498 0.62463 0.02072 -3.13066 -3.13566 -0.00385 0.02444 -3.11935 -3.09232 0.04708 3.03444 -1.17543 0.89509 -0.13425 1.93908 -2.27360 0.86146 -1.24422 3.01092 2.97452 0.86884 -1.15921 -1.25392 2.92359 0.89554 -0.01758 -3.12786 3.12660 0.01632 -3.09709 0.06131 0.04216 -3.08261 0.16477 -1.88828 2.27877 -1.90550 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-0.00197 -0.00200 -0.00045 -0.00056 -0.00042 -0.00032 -0.00043 -0.00030 -0.00042 -0.00052 -0.00039 -0.00026 -0.00007 -0.00033 -0.00014 0.00086 0.00077 0.00092 0.00084 0.00191 0.00224 0.00227 0.00253 0.00286 0.00289 0.00257 0.00290 0.00293 0.00005 0.00013 -0.00014 -0.00005 0.00127 0.00117 0.00138 0.00147 0.00137 0.00158 -0.00175 -0.00167 -0.00217 -0.00209 -0.00205 -0.00197 0.00060 0.00062 0.00049 0.00063 0.00065 0.00052 0.00062 0.00064 0.00050 2.39041 2.93890 2.95180 2.94469 2.94949 2.70854 2.69536 2.90439 2.09771 2.09290 2.88440 2.68655 2.69302 2.90195 2.90455 2.09060 2.09196 2.09962 2.09105 2.69141 2.80616 2.92733 2.08813 2.08600 2.08071 2.08901 2.09147 2.08592 2.09155 2.08703 2.65892 2.87129 2.07572 2.90504 2.09110 2.08588 2.93538 2.09175 2.08602 2.08488 2.08863 2.08918 1.94048 1.96921 1.90531 1.84791 1.89404 1.90486 2.11231 2.14227 2.02786 1.98350 1.90162 1.88328 1.89439 1.93406 1.86306 2.14019 2.11069 2.03221 2.12311 2.24645 1.91330 1.89595 1.92756 1.92843 1.92228 1.92407 1.86572 1.97311 1.89519 1.90641 1.89735 1.93761 1.84958 2.13247 1.92768 2.22303 1.84169 1.91812 1.96604 1.92295 1.95640 1.85954 1.97037 1.94087 1.90422 1.89432 1.86876 1.88197 1.95134 1.92109 1.94357 1.88224 1.87382 1.88935 2.01941 2.15145 2.11189 2.15249 2.06033 2.07032 1.84603 1.95614 1.98607 1.88723 1.92386 1.86309 2.22934 2.17354 1.88017 1.96204 1.90213 1.91898 1.90596 1.88505 1.88827 1.92668 1.92519 1.94177 1.88088 1.89751 1.89028 -0.23629 2.94838 -2.30937 0.87529 1.85273 -1.24579 0.77676 -1.33784 2.92883 2.92130 0.80670 -1.20982 -1.31895 2.84963 0.83312 -1.31570 0.81839 2.89203 2.84128 -1.30782 0.76582 0.80563 2.93972 -1.26982 0.99746 3.08902 -1.09872 3.11493 -1.07669 1.01875 -1.16217 0.92940 3.02484 0.04190 -3.11539 -3.14007 -0.01417 3.09280 -0.07911 -0.00765 3.10361 -1.10836 3.06489 1.00430 1.01028 -1.09965 3.12295 3.05076 0.94083 -1.11975 -0.36466 1.74236 -2.53132 2.79197 -1.38420 0.62531 0.02102 -3.13044 -3.13533 -0.00361 0.02456 -3.11916 -3.09191 0.04755 3.03324 -1.17707 0.89341 -0.13576 1.93711 -2.27560 0.86102 -1.24477 3.01049 2.97420 0.86841 -1.15950 -1.25433 2.92306 0.89515 -0.01784 -3.12793 3.12627 0.01618 -3.09624 0.06209 0.04308 -3.08178 0.16668 -1.88604 2.28104 -1.90297 2.32750 0.21140 2.31268 0.25996 -1.85615 -0.00457 -3.13624 3.10630 -0.02537 1.39744 -2.77022 -0.70325 -1.71104 0.40449 2.47146 3.01444 -0.14322 -1.17036 1.95517 0.86026 -2.29740 -1.10157 3.10487 1.00670 3.06828 0.99153 -1.10664 1.01860 -1.05815 3.12687 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000010 0.005594 0.001067 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.274934e-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 1 2 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 15 17 17 17 18 18 18 16 3 4 11 12 5 6 7 19 20 8 14 9 10 8 21 22 23 24 13 16 15 25 26 27 28 29 30 31 32 14 17 33 16 34 35 18 36 37 38 39 40 1.265 1.5552 1.562 1.5582 1.5608 1.4333 1.4263 1.537 1.1101 1.1075 1.5264 1.4217 1.425 1.5356 1.5371 1.1063 1.107 1.1111 1.1065 1.4243 1.4849 1.5491 1.1049 1.1039 1.1011 1.1054 1.1068 1.1038 1.1068 1.1044 1.407 1.5194 1.0984 1.5373 1.1066 1.1038 1.5532 1.1069 1.1039 1.1033 1.1053 1.1055 -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 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 3 3 3 4 4 11 2 2 5 2 2 2 7 7 19 3 3 8 3 3 9 4 4 4 8 8 21 5 5 5 7 7 23 6 6 13 6 6 6 15 15 25 2 2 2 27 27 28 2 2 2 30 30 31 9 9 14 5 5 13 10 10 10 16 16 34 1 1 9 13 13 13 18 18 36 17 17 17 38 38 39 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 4 11 12 11 12 12 5 6 6 7 19 20 19 20 20 8 14 14 9 10 10 8 21 22 21 22 22 7 23 24 23 24 24 13 16 16 15 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 17 17 13 33 33 16 34 35 34 35 35 9 15 15 18 36 37 36 37 37 38 39 40 39 40 40 111.1781 112.8341 109.173 105.8694 108.5197 109.1382 121.0278 122.7421 116.1875 113.647 108.9532 107.9028 108.5344 110.8208 106.7463 122.624 120.9337 116.4366 121.6445 128.7067 109.6307 108.6209 110.4395 110.4965 110.1396 110.2417 106.9015 113.0435 108.5889 109.2266 108.7038 111.0269 105.9777 122.1866 110.4492 127.3641 105.5233 109.9245 112.619 110.1873 112.0824 106.5456 112.8915 111.2055 109.1017 108.5423 107.0692 107.8281 111.8039 110.0664 111.3616 107.841 107.3668 108.2509 115.6985 123.2681 121.0087 123.33 118.0424 118.6253 105.7747 112.0938 113.7838 108.1367 110.2148 106.745 127.7282 124.5325 107.7319 112.4314 108.9777 109.9399 109.204 108.0075 108.1876 110.3922 110.2979 111.2559 107.7702 108.723 108.3028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D120 4 4 11 11 12 12 3 3 3 11 11 11 12 12 12 3 3 3 4 4 4 12 12 12 3 3 3 4 4 4 11 11 11 2 2 6 6 2 2 5 5 2 2 2 19 19 19 20 20 20 3 3 3 14 14 14 3 3 8 8 3 3 10 10 3 3 3 9 9 9 4 4 4 21 21 21 22 22 22 6 6 16 16 6 6 13 13 6 6 6 25 25 25 26 26 26 9 9 17 17 9 9 9 14 14 14 10 10 34 34 35 35 13 13 13 36 36 36 37 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 14 14 14 14 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 13 13 13 13 16 16 16 16 15 15 15 15 15 15 15 15 15 14 14 14 14 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 18 18 18 18 5 6 5 6 5 6 7 19 20 7 19 20 7 19 20 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 8 14 8 14 9 10 9 10 8 21 22 8 21 22 8 21 22 7 23 24 7 23 24 13 33 13 33 13 16 13 16 15 25 26 15 25 26 5 23 24 5 23 24 5 23 24 14 17 14 17 1 15 1 15 16 34 35 16 34 35 16 34 35 5 33 5 33 18 36 37 18 36 37 1 9 1 9 1 9 38 39 40 38 39 40 38 39 -13.5403 168.9234 -132.312 50.1517 106.1528 -71.3835 44.5044 -76.6451 167.8181 167.379 46.2295 -69.3074 -75.5768 163.2738 47.7369 -75.4575 46.8244 165.6338 162.7248 -74.9933 43.8161 46.0974 168.3793 -72.8113 57.1687 176.9995 -62.9419 178.4907 -61.6785 58.3801 -66.5803 53.2506 173.3091 2.4221 -178.4784 -179.8871 -0.7876 177.1961 -4.5212 -0.4513 177.8314 -63.5162 175.5992 57.5296 57.8673 -63.0173 178.9131 174.7794 53.8948 -64.1748 -20.9281 99.7839 -145.0741 159.9345 -79.3535 35.7886 1.187 -179.3736 -179.66 -0.2206 1.4003 -178.7254 -177.177 2.6973 173.8605 -67.3469 51.2847 -7.6917 111.1009 -130.2674 49.3582 -71.2885 172.5129 170.4276 49.7809 -66.4177 -71.8442 167.5091 51.3105 -1.0072 -179.2133 179.141 0.9349 -177.4505 3.5131 2.4157 -176.6208 9.4404 -108.1906 130.564 -109.1771 133.1919 11.9466 132.3591 14.7281 -106.5173 -0.2644 -179.7008 177.9857 -1.4507 79.9949 -158.7885 -40.3721 -98.1192 23.0974 141.5139 172.8151 -8.11 -66.9324 112.1425 49.4071 -131.5179 -63.1498 177.86 57.6513 175.7633 56.773 -63.4357 58.3264 -60.6638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1812999999999 AuxInfo=1/0/N:18,11,12,17,7,8,10,15,4,14,13,5,6,16,9,3,2,1/E:(2,3)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:40O1CC3CC3C3CCC3CCCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s5s7;s6;s6;s2;s2;s9;s5s13;s10;s1s9s15;s13;s17;s4;s4;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.100770 0.000000 4.823450 1.528674 0.000000 7.374717 1.554451 2.561183 0.000000 5.170645 2.576967 1.418437 2.883732 0.000000 3.548061 2.554746 1.396604 3.874895 2.393188 0.000000 7.519683 2.558881 2.881639 1.526845 2.518968 4.252721 0.000000 6.657464 3.024718 2.557539 2.491333 1.505131 3.799400 1.529919 0.000000 2.421851 3.868966 2.461373 5.014460 2.780605 1.418177 5.106676 4.282778 0.000000 3.613432 3.132636 2.614987 4.663963 3.848100 1.511741 5.337029 5.161345 2.400477 0.000000 6.336409 1.544261 2.521255 2.480672 3.675215 3.061630 3.839425 4.208595 4.385245 3.149452 0.000000 6.452452 1.542307 2.498088 2.517502 3.559731 3.118958 3.220171 3.992983 4.435348 3.258479 2.531519 0.000000 3.102014 4.408331 2.879822 5.202306 2.451299 2.451189 4.940626 3.791070 1.395813 3.727882 5.137847 5.132058 0.000000 4.477726 3.867481 2.458942 4.278624 1.401327 2.771882 3.773621 2.473365 2.390216 4.266657 4.816824 4.741888 1.404600 0.000000 2.423308 4.607679 3.804811 6.102171 4.774319 2.437253 6.630841 6.223327 2.428150 1.537174 4.594251 4.713841 3.795027 4.765087 0.000000 1.208806 4.919419 3.707888 6.240808 4.244469 2.377857 6.480282 5.748887 1.479697 2.447953 5.166942 5.267620 2.590995 3.814785 1.528804 0.000000 3.036056 5.909900 4.381523 6.653150 3.823791 3.841512 6.269370 4.992708 2.537325 4.927042 6.588791 6.593815 1.501904 2.525263 4.593664 3.120784 0.000000 3.925949 6.638428 5.149161 7.280763 4.439103 4.738107 6.628311 5.401914 3.541523 5.824109 7.560941 7.098142 2.505167 3.148261 5.503077 4.089241 1.527538 0.000000 7.632804 2.191413 2.991256 1.107824 3.172444 4.253582 2.161340 2.708435 5.305722 5.077958 2.542798 3.451804 5.417488 4.469019 6.462025 6.538097 6.814570 7.593919 0.000000 8.254050 2.188744 3.490029 1.105317 3.939358 4.710048 2.173639 3.459175 5.945401 5.269159 2.849564 2.614097 6.231460 5.339462 6.773496 7.086470 7.697319 8.274309 1.762304 0.000000 8.572696 3.518659 3.955536 2.176847 3.471741 5.338555 1.105817 2.176742 6.156660 6.417752 4.639803 4.130423 5.882471 4.620379 7.726221 7.554164 7.137149 7.434766 2.525273 2.475071 0.000000 7.503050 2.799022 3.088963 2.177562 2.855440 4.319268 1.107616 2.176419 5.165084 5.307417 4.261507 2.913906 5.065864 4.011168 6.569761 6.468258 6.373634 6.535915 3.087941 2.551134 1.769055 0.000000 7.081886 3.530760 3.142459 2.812895 2.138637 4.341951 2.178054 1.111830 4.765221 5.697319 4.398296 4.743520 4.199899 2.892159 6.734124 6.218108 5.300614 5.876209 2.570411 3.779690 2.474049 3.093010 0.000000 6.999392 3.996935 3.395969 3.458768 2.159170 4.493213 2.172450 1.109329 4.738341 5.907448 5.273858 4.746756 3.997846 2.627152 6.840385 6.203395 4.977046 5.093567 3.746386 4.314509 2.534190 2.474224 1.767763 0.000000 4.326932 3.110770 2.963306 4.599345 4.280789 2.173074 5.545452 5.473445 3.171955 1.110365 2.583753 3.436942 4.434603 4.852786 2.203816 3.221575 5.657937 6.701697 4.846344 5.122784 6.564985 5.672181 5.850780 6.355691 0.000000 4.342726 3.132136 2.947538 4.661573 4.226790 2.163014 5.313753 5.398741 3.152681 1.110260 3.349758 2.718933 4.396606 4.799500 2.205932 3.223323 5.623316 6.304452 5.273670 5.088190 6.382622 5.088034 6.079265 6.097404 1.773537 0.000000 5.808028 2.210157 2.847745 3.466427 4.178086 2.869298 4.722849 4.985054 4.169539 2.450076 1.096918 2.765679 5.170679 5.142915 3.826471 4.651905 6.562302 7.578591 3.622469 3.800679 5.607954 4.996277 5.255194 6.002250 1.667777 2.672278 0.000000 6.317913 2.190678 2.732703 2.786789 3.629768 3.271696 4.057745 4.138888 4.391833 3.580544 1.095725 3.491126 4.996073 4.647887 4.854380 5.224968 6.371186 7.478590 2.419167 3.349616 4.781013 4.700285 4.065371 5.236104 2.949079 4.059348 1.762825 0.000000 7.388750 2.193835 3.480805 2.658549 4.553368 4.110695 4.163106 4.828853 5.462545 4.063617 1.094506 2.835128 6.198729 5.785752 5.524591 6.213028 7.661586 8.595388 2.678532 2.601444 4.784649 4.581214 4.971895 5.892759 3.418743 4.081014 1.760002 1.770083 0.000000 5.838794 2.201942 2.750311 3.494631 3.984871 2.842268 4.186636 4.730260 4.117580 2.540331 2.823466 1.097008 5.050158 4.963197 3.908059 4.670987 6.447573 6.978324 4.325767 3.661088 5.159551 3.840889 5.492981 5.452089 2.826902 1.761411 2.613470 3.801056 3.253694 0.000000 7.446726 2.194464 3.466576 2.761050 4.493584 4.122874 3.660063 4.704898 5.481028 4.075794 2.773071 1.093892 6.197453 5.750497 5.552880 6.252556 7.670285 8.185082 3.647307 2.403483 4.370519 3.383772 5.366153 5.481915 4.045234 3.461666 3.059824 3.808046 2.636445 1.765285 0.000000 6.647644 2.187085 2.758772 2.772710 3.470367 3.468539 2.928840 3.743137 4.592272 3.856050 3.492112 1.095821 5.085022 4.582121 5.173687 5.523126 6.483990 6.759431 3.839186 2.895186 3.810433 2.276852 4.664738 4.277179 4.269591 3.265308 3.796086 4.343931 3.821761 1.763697 1.768745 0.000000 5.223444 4.732658 3.438292 4.867994 2.157085 3.860376 4.100731 2.642216 3.376990 5.353892 5.725812 5.620958 2.150859 1.088593 5.791545 4.724046 2.713145 3.040333 4.982513 5.921144 4.753953 4.376085 2.896542 2.409626 5.929173 5.866952 6.146197 5.482688 6.641659 5.937580 6.591823 5.347764 0.000000 2.781956 5.233994 4.519649 6.750513 5.487700 3.206891 7.215273 6.907437 3.177743 2.207720 5.334464 5.029230 4.476063 5.467556 1.104059 2.172707 5.160893 5.834944 7.237868 7.335123 8.319474 6.997956 7.532381 7.445146 2.955079 2.370785 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1.791228 0.000000 7.636749 2.186711 3.524576 2.567971 4.589191 4.219989 4.089416 4.822206 5.600074 4.189160 1.106764 2.876060 6.345359 5.868940 5.722520 6.393295 7.846056 8.702426 2.631215 2.406399 4.672360 4.497228 4.986923 5.873616 3.768266 3.972475 1.775575 1.787766 0.000000 6.023899 2.221343 2.780975 3.516349 3.961741 2.972011 4.179276 4.703011 4.201553 2.888857 2.859496 1.103823 5.098174 4.945990 4.128828 4.817063 6.495543 6.785552 4.358327 3.687403 5.162633 3.816432 5.495349 5.382643 3.437276 2.104645 2.601139 3.806837 3.371263 0.000000 7.628341 2.201491 3.506798 2.784067 4.493134 4.238072 3.649358 4.692107 5.569634 4.325180 2.725063 1.106807 6.267549 5.764596 5.739208 6.388125 7.742963 8.158276 3.698522 2.425783 4.371241 3.345092 5.374454 5.445217 4.549860 3.640849 2.892470 3.793662 2.625071 1.786634 0.000000 6.850249 2.216196 2.821521 2.775252 3.438570 3.640403 2.883472 3.673272 4.706206 4.209305 3.514659 1.104389 5.141471 4.560390 5.418778 5.696827 6.526861 6.763203 3.841668 2.924610 3.781661 2.216961 4.610476 4.173009 4.776995 3.698610 3.783548 4.384671 3.833135 1.779282 1.791737 0.000000 5.256781 4.768547 3.462608 4.874005 2.167038 3.892318 4.117914 2.647615 3.399752 5.407594 5.879897 5.590875 2.160344 1.098428 5.828607 4.746736 2.737106 3.584606 4.958676 5.934342 4.767170 4.402834 2.913131 2.380130 5.897323 6.015448 6.416616 5.687723 6.708994 5.896273 6.578618 5.279135 0.000000 2.843728 5.205709 4.457160 6.722039 5.423687 3.135995 7.229777 6.872211 3.110433 2.216673 5.317288 5.085085 4.422836 5.388272 1.106553 2.155608 5.134681 5.228451 7.148220 7.321952 8.332191 7.068723 7.485140 7.388378 3.014763 2.394733 4.605936 5.580577 6.282737 4.159722 5.887949 5.503612 6.402567 0.000000 2.775132 5.428694 4.673299 6.893809 5.663279 3.307330 7.602771 7.130144 3.261407 2.235452 5.141187 5.742662 4.597181 5.606868 1.103803 2.180409 5.278599 5.798866 7.053184 7.551165 8.661011 7.694383 7.501346 7.788186 2.385233 2.908356 4.430575 5.085480 6.133277 4.968941 6.483573 6.364739 6.626419 1.773881 0.000000 4.093307 6.440647 4.915843 6.918053 4.060633 4.628697 6.401382 4.967583 3.452094 5.857029 7.291353 7.210213 2.151210 2.647577 5.648557 4.190192 1.106918 2.183786 6.935763 8.000748 7.131537 6.624792 5.125527 4.773167 6.375441 6.672660 7.567695 6.972612 8.281673 7.198025 8.279397 7.022712 2.401272 6.198236 6.253256 0.000000 2.481508 6.495235 4.956564 7.319026 4.594543 4.175952 7.134947 5.853685 2.789114 5.022504 7.079638 7.205053 2.161293 3.370234 4.428557 2.905778 1.103905 2.165943 7.346039 8.367902 8.014513 7.330690 6.062625 5.921233 5.516307 5.932113 7.111570 6.746668 8.156231 6.948683 8.275731 7.217629 3.667327 4.988358 4.855633 1.790719 0.000000 2.706782 6.660273 5.225507 7.628201 4.996349 4.402126 7.275228 6.251553 3.157832 5.112991 7.525980 6.829004 2.840311 3.945820 4.380876 3.083725 2.196349 1.103255 8.007709 8.550927 8.235133 7.087851 6.855415 6.132552 5.992235 5.657907 7.411543 7.558857 8.570627 6.399513 7.922019 6.606902 4.309956 4.380967 5.121668 3.101014 2.494988 0.000000 3.900462 7.803574 6.291779 8.541191 5.706850 5.672517 7.989339 6.748479 4.342384 6.587370 8.724505 8.156768 3.505585 4.394728 5.919242 4.465735 2.196643 1.105256 8.799038 9.540541 8.820668 7.902846 7.193398 6.432066 7.354931 7.240292 8.759635 8.616825 9.760742 7.883311 9.263144 7.855021 4.335859 6.066678 6.553483 2.504647 2.509841 1.784117 0.000000 4.226539 6.559266 5.143495 7.200752 4.472067 4.793838 6.509871 5.394435 3.726163 5.895953 7.687653 6.770429 2.811705 3.322468 5.579363 4.293025 2.209046 1.105547 7.601542 8.143967 7.335428 6.294487 6.021587 4.994136 6.762584 6.379599 7.810128 7.735269 8.650421 6.603159 7.862475 6.321143 3.284469 5.677876 6.441498 2.562184 3.097626 1.795114 1.792005 0.000000 0.6747782 0.3250677 0.2385902 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= 220 220 220 220 220 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10768 LenP2D= 35276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.30D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 220 220 220 220 220 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -734.834457496170 -734.927616597255 -0.093159101085 -735.158618157606 -0.231001560351 -734.362783614993 0.795834542613 -735.144379405236 -0.781595790243 -735.241612762033 -0.097233356797 -735.241780223300 -0.000167461267 -735.241907110149 -0.000126886849 -735.241912859535 -0.000005749386 -735.241943442455 -0.000030582920 -735.241943905837 -0.000000463381 -735.241943858688 0.000000047149 -735.241944136987 -0.000000278299 -735.241944164195 -0.000000027208 -735.241944164824 -0.000000000629 -735.241944165014 -0.000000000190 -735.241944164994 0.000000000020 -735.241944165 17 7.322222411692e+02 -4.426888632743e+03 1.600344018022e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.63240837e+00 -1.70066233e-01 -9.36820334e-02 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 8 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 -0.082813064 -0.006665046 0.005716397 0.008557357 0.002938311 0.002561417 0.006889484 -0.005715406 0.000080232 0.002430696 -0.000207724 0.000911808 0.004166135 -0.006351713 0.000606238 -0.011657944 0.005660827 -0.000288967 0.005502275 -0.005376805 -0.001604141 0.006487433 -0.009101485 0.000414737 0.009102493 0.009803566 -0.002683187 0.004843205 0.012929811 -0.000468060 -0.002031630 0.005138565 0.001502278 -0.000672389 0.001055123 -0.004706055 -0.004508540 -0.011485389 0.006866728 -0.008996510 0.004131298 -0.001187509 0.003803158 0.008609483 -0.001433963 0.067432325 0.008886992 -0.005252047 -0.015872996 0.006898496 0.011350371 -0.004617883 -0.004165360 -0.004976760 -0.001732244 -0.001307009 0.001233380 -0.000065826 0.002971559 -0.001278815 0.000420622 -0.000582874 0.000632593 -0.000924476 0.000309495 -0.000108767 0.002445363 0.000342365 -0.000670509 -0.001801552 0.001614326 0.001060594 -0.006805848 -0.000309452 -0.004708729 -0.004221681 0.001770119 0.003985023 0.003424947 0.001850789 0.000106992 -0.000849753 -0.003429171 0.005650163 0.008031808 0.000749436 -0.001170676 0.000702391 0.001396247 -0.001544764 0.007560803 0.003211115 0.001026611 -0.000064102 -0.004378347 -0.004447042 0.000667090 -0.005941878 0.000508698 -0.001803438 -0.001274863 -0.001001750 -0.001629354 -0.000864759 0.001290785 0.001651189 -0.002511149 -0.001563088 0.007651884 -0.005979797 -0.002325466 0.000355510 0.003268535 -0.003798679 -0.005410399 -0.002824092 0.000645151 0.004353461 -0.005064140 -0.000931224 0.082813064 0.010852898 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -735.257261747662 -735.257276079700 -0.000014332038 -735.257276089314 -0.000000009614 -735.257276120777 -0.000000031463 -735.257276127516 -0.000000006738 -735.257276129548 -0.000000002032 -735.257276129672 -0.000000000125 -735.257276129656 0.000000000016 -735.257276130 8 7.313469131495e+02 -4.395760682751e+03 1.585331609176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 -18.739548 -9.974562 -9.923981 -9.919834 -9.919216 -9.915410 -9.914311 -9.907555 -9.903968 -9.901684 -9.900012 -9.898213 -9.896315 -9.894365 -9.887267 -9.887009 -9.886179 -9.872875 -0.932816 -0.800084 -0.761517 -0.741560 -0.709519 -0.695608 -0.656985 -0.648034 -0.621041 -0.613547 -0.604827 -0.567243 -0.549936 -0.520719 -0.512305 -0.504145 -0.454199 -0.442727 -0.425034 -0.416356 -0.412110 -0.394997 -0.391179 -0.387926 -0.377516 -0.375547 -0.368204 -0.359986 -0.354397 -0.345450 -0.338885 -0.335559 -0.331579 -0.330078 -0.324232 -0.316534 -0.313441 -0.306922 -0.301831 -0.296134 -0.284259 -0.283077 -0.276171 -0.269966 -0.265594 -0.216235 -0.210090 -0.186694 -0.080153 -0.037535 0.005445 0.069651 0.079319 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.13252 0.85915 0.97365 0.86969 1.06009 1.32943 0.98050 0.22185 0.43695 0.36214 1.17438 0.81390 0.71982 0.55176 0.84848 0.86131 0.85281 0.03912 -0.04037 -0.04144 1.17437 0.81367 0.74272 0.52729 0.89865 0.90230 0.78193 -0.09272 -0.11587 0.20145 1.17431 0.81415 0.72169 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0.07717 0.14785 0.18083 1.17424 0.81421 0.72062 0.68563 0.87988 0.91868 0.88230 0.13181 0.18889 0.13338 1.17427 0.81436 0.72649 0.68754 0.90717 0.93010 0.85995 0.20358 0.24687 0.14367 0.51393 0.28109 0.51505 0.28148 0.51443 0.27628 0.51460 0.27367 0.51018 0.26507 0.51441 0.25552 0.51273 0.23859 0.51450 0.25699 0.51693 0.24452 0.51090 0.26403 0.51114 0.27194 0.51426 0.26837 0.51144 0.27224 0.51253 0.25928 0.51664 0.24139 0.50699 0.24366 0.50828 0.24255 0.51586 0.27983 0.50833 0.24440 0.50991 0.23865 0.51149 0.27204 0.51136 0.27989 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 O 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 -0.225989 0.220240 0.166211 -0.447063 0.336837 0.085345 -0.454105 -0.565211 -0.041387 -0.530399 -0.780412 -0.753992 0.452915 -0.676923 -0.544122 0.009045 -0.529632 -0.693991 0.204984 0.203465 0.209287 0.211728 0.224750 0.230067 0.248682 0.228511 0.238548 0.225073 0.216925 0.217368 0.216320 0.228193 0.241967 0.249349 0.249175 0.204315 0.247266 0.251436 0.216472 0.208751 0.00000 1.78459452e+00 -9.68464709e-02 -7.28483380e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5360 -0.2462 -0.1852 4.5464 -120.7377 -99.7198 -109.1930 3.2160 0.9245 -1.3893 -10.8542 10.1637 0.6905 3.2160 0.9245 -1.3893 70.2033 2.8427 8.1022 -9.1737 -26.7058 0.8050 -7.5966 4.7096 4.3382 1.4336 -4360.8827 -1917.8053 -416.8329 72.8623 -18.2598 -77.2997 4.5689 -20.0628 12.0483 -1000.0811 -748.0934 -394.1523 -10.2606 -10.3267 -32.2142 0 -735.2572761 9.272E-9 1.94E-5 -8.0698445,7.5564442,0.5134003,2.390992,0.6873299,-1.0328828 C01 [X(C17H22O1)] 1.7845945 -0.0968465 -0.0728483 @ 0.000055950 0.000016705 0.000022510 0.000031150 -0.000026992 0.000022445 -0.000002768 0.000043359 -0.000013444 -0.000012712 -0.000018174 -0.000009260 -0.000016170 -0.000035373 0.000001449 0.000051228 0.000013679 0.000005653 -0.000019204 0.000001906 0.000019596 0.000016747 0.000031225 -0.000024217 -0.000049845 -0.000024009 0.000015882 -0.000019333 -0.000006076 -0.000049057 0.000000957 0.000020097 -0.000002656 0.000001347 0.000012324 -0.000002479 0.000012363 0.000027900 -0.000020640 0.000034892 -0.000020263 0.000005465 0.000008227 -0.000000157 0.000017074 -0.000081878 -0.000016283 -0.000029496 0.000021648 -0.000002232 0.000071386 -0.000005174 -0.000019602 -0.000040088 0.000005934 0.000007774 -0.000004083 0.000002251 -0.000004019 -0.000008681 0.000005111 -0.000005002 -0.000007403 0.000006154 0.000005650 -0.000008097 -0.000007066 -0.000009808 -0.000001368 0.000014841 -0.000003841 -0.000010371 0.000008775 -0.000009978 0.000024455 -0.000001832 0.000014761 0.000020567 -0.000013276 0.000006884 0.000010851 -0.000000770 0.000003562 0.000004664 -0.000007181 0.000004920 -0.000000033 -0.000008270 -0.000002321 0.000003603 -0.000004672 0.000001882 -0.000002589 -0.000007043 -0.000003094 -0.000007450 -0.000007800 0.000002064 -0.000000583 0.000001819 -0.000002436 0.000010113 -0.000003004 0.000008105 0.000003360 -0.000002888 0.000002793 -0.000001894 -0.000003997 -0.000018536 -0.000010879 -0.000001894 -0.000001290 0.000000923 -0.000004315 0.000004867 -0.000007669 0.000001699 -0.000000974 0.000002441 220.1812999999999 AuxInfo=1/0/N:18,11,12,17,7,8,10,15,4,14,13,5,6,16,9,3,2,1/E:(2,3)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:40O1CC3CC3C3CCC3CCCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s5s7;s6;s6;s2;s2;s9;s5s13;s10;s1s9s15;s13;s17;s4;s4;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000227643 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1812999999999 0 1 AuxInfo=1/0/N:18,11,12,17,7,8,10,15,4,14,13,5,6,16,9,3,2,1/E:(2,3)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:40O1CC3CC3C3CCC3CCCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s5s7;s6;s6;s2;s2;s9;s5s13;s10;s1s9s15;s13;s17;s4;s4;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10026.inp" -scrdir="/scratch/" chk=000227643-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 000227643 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 16 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 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 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 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 (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| 0.000221 0.000043 0.018784 0.004947 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.586026e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1343.8248676453 224 520 224 66 66 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 40 40 40 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 0 220.1812999999999 AuxInfo=1/0/N:18,11,12,17,7,8,10,15,4,14,13,5,6,16,9,3,2,1/E:(2,3)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:40O1CC3CC3C3CCC3CCCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s5s7;s6;s6;s2;s2;s9;s5s13;s10;s1s9s15;s13;s17;s4;s4;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.230048 0.000000 4.908817 1.555204 0.000000 7.471916 1.562019 2.571729 0.000000 5.237984 2.602071 1.433254 2.884683 0.000000 3.612899 2.617736 1.426321 3.917653 2.427536 0.000000 7.653899 2.593847 2.946589 1.536959 2.555193 4.356411 0.000000 6.740294 3.058654 2.596701 2.496685 1.526366 3.861126 1.537058 0.000000 2.470626 3.929832 2.489521 5.050056 2.807418 1.425000 5.191277 4.330100 0.000000 3.680916 3.231134 2.670576 4.742485 3.909679 1.535648 5.494539 5.255812 2.420576 0.000000 6.536839 1.558221 2.593751 2.489794 3.787847 3.144277 3.889860 4.317679 4.514283 3.162777 0.000000 6.628353 1.560801 2.539518 2.534713 3.544868 3.247262 3.207202 3.966422 4.522640 3.539812 2.541427 0.000000 3.126412 4.486719 2.932146 5.249092 2.489802 2.494258 5.019107 3.837352 1.424251 3.783562 5.317150 5.191376 0.000000 4.504149 3.912508 2.484007 4.300063 1.421688 2.794222 3.824474 2.506632 2.397115 4.310006 4.966723 4.739908 1.407019 0.000000 2.483554 4.699400 3.853326 6.178353 4.822491 2.455857 6.758706 6.300009 2.441019 1.549099 4.692959 4.906074 3.830482 4.789331 0.000000 1.264986 4.997477 3.746428 6.293429 4.278278 2.390429 6.581502 5.804180 1.484912 2.461227 5.297451 5.403360 2.607760 3.822308 1.537256 0.000000 3.052458 6.005092 4.451070 6.713938 3.876223 3.902982 6.348062 5.044394 2.590601 4.998017 6.805810 6.653068 1.519396 2.547732 4.644790 3.160237 0.000000 3.345267 6.725608 5.229811 7.501985 4.709022 4.629708 6.997177 5.821943 3.355123 5.596854 7.675217 7.051925 2.553854 3.471717 5.060678 3.647574 1.553246 0.000000 7.654030 2.190549 2.945198 1.110065 3.132974 4.217526 2.163135 2.695535 5.271303 5.045561 2.586074 3.480944 5.406630 4.447878 6.459738 6.513815 6.827510 7.806807 0.000000 8.364102 2.174873 3.503472 1.107512 3.947873 4.759628 2.190640 3.472708 5.988950 5.362515 2.768222 2.637150 6.286706 5.368446 6.860066 7.149368 7.765100 8.483627 1.779691 0.000000 8.691516 3.547030 4.007621 2.184877 3.500868 5.427239 1.106290 2.181139 6.228265 6.557020 4.668821 4.128999 5.948670 4.665389 7.842196 7.641596 7.203988 7.874935 2.524514 2.499961 0.000000 7.695282 2.835072 3.189963 2.186141 2.912109 4.482013 1.107006 2.182981 5.301810 5.556354 4.289916 2.882716 5.181557 4.083438 6.761464 6.630033 6.479290 6.890251 3.090629 2.566289 1.778041 0.000000 7.141721 3.574587 3.168268 2.815923 2.155335 4.375486 2.166169 1.111064 4.792674 5.737859 4.540605 4.739642 4.234634 2.924359 6.785470 6.249427 5.352292 6.341089 2.557521 3.784705 2.438633 3.082601 0.000000 7.050496 4.017496 3.422115 3.471466 2.160223 4.542940 2.192593 1.106527 4.764939 6.004677 5.367378 4.689950 4.011066 2.631237 6.898929 6.237088 4.985635 5.582367 3.747347 4.343745 2.578060 2.484612 1.770789 0.000000 4.267172 3.353858 3.048013 4.773642 4.318794 2.176135 5.753044 5.561097 3.098542 1.104935 2.781821 3.937848 4.384049 4.820755 2.191332 3.128336 5.602118 6.402171 4.873943 5.344624 6.744657 5.985567 5.862117 6.433766 0.000000 4.493104 3.137493 2.998852 4.698815 4.336686 2.209240 5.501094 5.541234 3.249032 1.103894 3.105557 2.975103 4.548894 4.928924 2.214506 3.308781 5.801802 6.213599 5.185792 5.127439 6.557809 5.400082 6.146202 6.280938 1.770360 0.000000 6.185338 2.230509 3.010232 3.467370 4.379510 3.089849 4.778837 5.147179 4.457732 2.581904 1.101065 2.714767 5.500616 5.411303 4.067185 4.951376 6.940997 7.713734 3.675686 3.673859 5.634548 5.015004 5.465640 6.143760 2.135095 2.355985 0.000000 6.392749 2.212737 2.767102 2.864771 3.773956 3.232592 4.195482 4.331559 4.431736 3.368066 1.105449 3.509021 5.144593 4.818815 4.775679 5.222646 6.569022 7.623111 2.532848 3.345532 4.907843 4.808153 4.307390 5.418322 2.761268 3.643723 1.791227 0.000000 7.636749 2.186711 3.524576 2.567971 4.589191 4.219989 4.089416 4.822206 5.600074 4.189160 1.106765 2.876060 6.345359 5.868940 5.722520 6.393295 7.846056 8.702426 2.631214 2.406399 4.672360 4.497228 4.986922 5.873616 3.768266 3.972475 1.775575 1.787766 0.000000 6.023898 2.221343 2.780975 3.516349 3.961741 2.972011 4.179276 4.703012 4.201552 2.888856 2.859496 1.103824 5.098174 4.945991 4.128828 4.817062 6.495543 6.785552 4.358328 3.687403 5.162634 3.816432 5.495349 5.382643 3.437276 2.104644 2.601139 3.806837 3.371263 0.000000 7.628340 2.201491 3.506798 2.784067 4.493134 4.238072 3.649358 4.692108 5.569634 4.325179 2.725063 1.106806 6.267549 5.764596 5.739208 6.388125 7.742962 8.158276 3.698523 2.425783 4.371241 3.345092 5.374454 5.445217 4.549860 3.640848 2.892471 3.793662 2.625072 1.786634 0.000000 6.850248 2.216196 2.821521 2.775252 3.438570 3.640404 2.883472 3.673272 4.706206 4.209305 3.514660 1.104390 5.141471 4.560390 5.418778 5.696827 6.526860 6.763203 3.841669 2.924610 3.781661 2.216961 4.610476 4.173009 4.776995 3.698610 3.783548 4.384672 3.833135 1.779283 1.791738 0.000000 5.256781 4.768547 3.462607 4.874005 2.167038 3.892318 4.117914 2.647615 3.399751 5.407594 5.879897 5.590874 2.160344 1.098428 5.828607 4.746736 2.737106 3.584607 4.958676 5.934341 4.767170 4.402833 2.913130 2.380130 5.897322 6.015447 6.416615 5.687723 6.708994 5.896273 6.578618 5.279135 0.000000 2.843728 5.205709 4.457160 6.722038 5.423688 3.135995 7.229777 6.872211 3.110433 2.216673 5.317288 5.085086 4.422836 5.388273 1.106554 2.155608 5.134682 5.228452 7.148220 7.321952 8.332192 7.068723 7.485139 7.388379 3.014763 2.394733 4.605936 5.580577 6.282737 4.159721 5.887948 5.503612 6.402567 0.000000 2.775132 5.428695 4.673299 6.893809 5.663280 3.307330 7.602771 7.130144 3.261408 2.235452 5.141187 5.742662 4.597181 5.606868 1.103803 2.180409 5.278599 5.798866 7.053185 7.551165 8.661012 7.694384 7.501346 7.788186 2.385233 2.908357 4.430575 5.085480 6.133277 4.968941 6.483573 6.364739 6.626419 1.773881 0.000000 4.093307 6.440647 4.915843 6.918053 4.060633 4.628697 6.401381 4.967583 3.452094 5.857030 7.291353 7.210213 2.151210 2.647576 5.648556 4.190192 1.106918 2.183785 6.935764 8.000747 7.131537 6.624792 5.125526 4.773167 6.375440 6.672660 7.567695 6.972612 8.281673 7.198025 8.279397 7.022712 2.401272 6.198236 6.253257 0.000000 2.481508 6.495235 4.956564 7.319025 4.594543 4.175951 7.134947 5.853684 2.789113 5.022504 7.079637 7.205053 2.161292 3.370234 4.428556 2.905778 1.103905 2.165943 7.346039 8.367902 8.014514 7.330690 6.062624 5.921233 5.516307 5.932113 7.111569 6.746668 8.156231 6.948683 8.275731 7.217629 3.667327 4.988358 4.855633 1.790720 0.000000 2.706782 6.660273 5.225508 7.628201 4.996349 4.402127 7.275228 6.251553 3.157831 5.112991 7.525980 6.829004 2.840312 3.945821 4.380876 3.083725 2.196350 1.103256 8.007710 8.550928 8.235134 7.087851 6.855415 6.132553 5.992235 5.657907 7.411544 7.558858 8.570628 6.399513 7.922019 6.606902 4.309956 4.380967 5.121668 3.101015 2.494988 0.000000 3.900462 7.803574 6.291780 8.541190 5.706850 5.672517 7.989339 6.748479 4.342384 6.587370 8.724505 8.156768 3.505585 4.394728 5.919242 4.465736 2.196643 1.105256 8.799038 9.540542 8.820668 7.902847 7.193398 6.432066 7.354930 7.240292 8.759635 8.616825 9.760742 7.883311 9.263144 7.855021 4.335860 6.066679 6.553483 2.504647 2.509841 1.784117 0.000000 4.226538 6.559266 5.143495 7.200752 4.472067 4.793838 6.509871 5.394435 3.726163 5.895954 7.687653 6.770430 2.811705 3.322468 5.579363 4.293025 2.209046 1.105547 7.601543 8.143967 7.335429 6.294488 6.021587 4.994136 6.762583 6.379598 7.810128 7.735269 8.650421 6.603159 7.862474 6.321143 3.284469 5.677876 6.441498 2.562184 3.097626 1.795115 1.792005 0.000000 C17H22O 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 0 220.1812999999999 AuxInfo=1/0/N:18,11,12,17,7,8,10,15,4,14,13,5,6,16,9,3,2,1/E:(2,3)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:40O1CC3CC3C3CCC3CCCC3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s4;s5s7;s6;s6;s2;s2;s9;s5s13;s10;s1s9s15;s13;s17;s4;s4;s7;s7;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6747781 0.3250677 0.2385902 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= 11628 NPrTT= 58414 LenC2= 10768 LenP2D= 35276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.30D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 220 220 220 220 220 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -734.862929129160 -734.920925005174 -0.057995876014 -735.130423806425 -0.209498801251 -732.101831984868 3.028591821557 -734.880918779900 -2.779086795032 -735.235344649296 -0.354425869396 -735.253525289030 -0.018180639733 -735.256658331175 -0.003133042145 -735.257235089541 -0.000576758366 -735.257242771358 -0.000007681817 -735.257246545258 -0.000003773900 -735.257254418156 -0.000007872898 -735.257254925653 -0.000000507497 -735.257254799082 0.000000126571 -735.257254994513 -0.000000195431 -735.257254999311 -0.000000004798 -735.257254999641 -0.000000000330 -735.257254999671 -0.000000000030 -735.257254999691 -0.000000000020 -735.257255000 19 7.313469816090e+02 -4.395760645370e+03 1.585331541116e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 402653184 MDV= 84948363 LenX= 84948363 LenY= 84897746 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239421. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 4.42D+02 1.46D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.87D+02 2.94D+00. 120 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 3.97D-01 4.93D-02. 120 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.69D-04 9.53D-04. 60 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.34D-08 1.14D-05. 5 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 1.45D-12 7.43D-08. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.63D-15 3.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 547 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.942 4.258 198.682 -0.454 3.840 121.070 425.883 21.363 362.105 -5.808 13.475 206.335 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3435.800S Sun Jan 7 16:05:18 2018 -18.73955 -9.97456 -9.92398 -9.91984 -9.91921 -9.91541 -9.91431 -9.90756 -9.90397 -9.90168 -9.90001 -9.89822 -9.89632 -9.89437 -9.88727 -9.88701 -9.88618 -9.87287 -0.93281 -0.80008 -0.76152 -0.74156 -0.70952 -0.69561 -0.65699 -0.64803 -0.62104 -0.61355 -0.60483 -0.56724 -0.54994 -0.52072 -0.51231 -0.50414 -0.45420 -0.44272 -0.42504 -0.41636 -0.41211 -0.39500 -0.39118 -0.38793 -0.37752 -0.37555 -0.36820 -0.35999 -0.35440 -0.34545 -0.33889 -0.33556 -0.33158 -0.33008 -0.32423 -0.31653 -0.31344 -0.30692 -0.30183 -0.29613 -0.28426 -0.28308 -0.27617 -0.26997 -0.26559 -0.21624 -0.21009 -0.18669 -0.08015 -0.03754 0.00544 0.06965 0.07932 0.08833 0.09291 0.10196 0.10219 0.10720 0.11635 0.12069 0.12268 0.12324 0.12865 0.13452 0.13564 0.14051 0.15340 0.15476 0.16154 0.16306 0.17173 0.17289 0.17824 0.17853 0.18450 0.18594 0.19198 0.19866 0.20521 0.20908 0.21435 0.21995 0.22499 0.23303 0.23867 0.24492 0.24952 0.25781 0.25997 0.26912 0.27407 0.27793 0.28409 0.28823 0.29988 0.30164 0.31055 0.31214 0.32018 0.32956 0.33988 0.34326 0.34948 0.35502 0.36146 0.36811 0.37809 0.38168 0.38601 0.38945 0.39457 0.40663 0.41178 0.42174 0.42357 0.43006 0.44126 0.44793 0.45674 0.47464 0.48152 0.48302 0.49203 0.50200 0.51348 0.52018 0.53037 0.54137 0.54445 0.56008 0.56350 0.57163 0.59402 0.60109 0.62064 0.63899 0.64983 0.65781 0.67776 0.69548 0.71153 0.75628 0.78080 0.81070 0.84142 0.84799 0.85767 0.88376 0.89800 0.91570 0.92941 0.93912 0.95444 0.97712 0.98305 0.98940 1.00924 1.03001 1.05135 1.05318 1.07467 1.08579 1.10087 1.10276 1.11313 1.12574 1.13106 1.14366 1.15081 1.15499 1.16450 1.17149 1.18224 1.20873 1.22078 1.22997 1.24779 1.27401 1.28467 1.31390 1.32341 1.35068 1.37927 1.41470 1.44935 1.46205 1.49582 1.74966 22.32888 22.54185 22.56013 22.59422 22.59511 22.60861 22.63557 22.63733 22.65403 22.65813 22.67403 22.68901 22.70482 22.72636 22.75127 22.78142 22.86365 41.58302 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 O 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 -0.225998 0.220275 0.166070 -0.447175 0.336899 0.085281 -0.454137 -0.565161 -0.041278 -0.530389 -0.780418 -0.753997 0.452901 -0.676965 -0.544119 0.009124 -0.529612 -0.694013 0.205014 0.203507 0.209294 0.211748 0.224734 0.230055 0.248689 0.228524 0.238540 0.225071 0.216921 0.217365 0.216321 0.228185 0.241984 0.249352 0.249174 0.204315 0.247256 0.251432 0.216474 0.208754 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 O C C C C C C C C C C C C C C C C C -0.225998 0.220275 0.166070 -0.038653 0.336899 0.085281 -0.033095 -0.110372 -0.041278 -0.053176 -0.099885 -0.092125 0.452901 -0.434981 -0.045593 0.009124 -0.078041 -0.017353 0.00000 -1.77876700e+00 -1.61485359e-01 9.78761637e-02 2.35941546e+02 4.25787921e+00 1.98681893e+02 -4.53838997e-01 3.84010016e+00 1.21070405e+02 -13.2125 -6.8089 -0.0005 -0.0005 -0.0004 11.7639 46.4071 61.6830 79.3223 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.3783 61.5390 79.2624 86.5855 112.8575 131.6501 175.6301 199.5135 203.0522 221.4185 235.7653 253.8414 262.7388 282.3384 291.8959 301.4375 319.8163 365.9704 382.1953 428.5189 462.9174 482.1378 494.1190 513.2208 521.2867 531.9930 568.9449 618.3236 639.5940 660.7160 686.3522 734.5091 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