Gaussian 09 GINC-KIMIK2024 CBGUSER 000290080 EM64L-G09RevD.01 12-Apr-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 276.20149999999984 0 1 AuxInfo=1/0/N:22,20,17,9,19,6,15,21,16,13,8,11,14,18,10,4,7,5,12,2,3,1/CRV:2.3,3.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,19.3,20.1/rA:40OO1OCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s9s10;s1s5;s7;s2s8s13;s10;s11;s12;s3s16;s15s18;s17;s1s20;s3;s4;s5;s6;s6;s9;s9;s8;s8;s13;s15;s16;s17;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31331.inp" -scrdir="/scratch/" chk=000290080.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 000290080 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 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 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 13 13 15 15 16 16 17 17 18 19 20 20 21 22 22 22 12 21 14 18 22 5 6 7 23 8 12 24 9 25 26 10 13 14 29 30 11 27 28 11 15 16 17 14 31 19 32 18 33 20 34 19 35 21 36 37 38 39 40 1.4078 1.4008 1.2139 1.3718 1.4498 1.5527 1.5378 1.5175 1.1248 1.5344 1.4897 1.1238 1.5291 1.1083 1.1083 1.4722 1.3495 1.5169 1.1098 1.1117 1.5019 1.113 1.1102 1.4191 1.4081 1.3945 1.3716 1.4706 1.0929 1.3929 1.0958 1.4076 1.0879 1.4437 1.0721 1.4024 1.0841 1.3686 1.0729 1.0661 1.0937 1.0982 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 18 5 5 5 6 6 7 4 4 4 8 8 12 4 4 4 9 9 25 4 4 10 5 5 5 14 14 29 6 6 6 11 11 27 7 7 11 9 9 10 1 1 5 7 7 14 2 2 8 10 10 19 11 11 18 12 12 20 3 3 16 15 15 18 17 17 21 1 1 20 3 3 3 38 38 39 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 21 22 6 7 23 7 23 23 8 12 24 12 24 24 9 25 26 25 26 26 10 13 13 14 29 30 29 30 30 11 27 28 27 28 28 11 15 15 10 16 16 5 17 17 14 31 31 8 13 13 19 32 32 18 33 33 20 34 34 16 19 19 18 35 35 21 36 36 20 37 37 38 39 40 39 40 40 105.7384 118.0711 110.0423 111.781 108.1013 110.9629 108.8778 106.9448 110.9684 110.9326 108.5184 109.7171 108.4096 108.209 110.3858 110.1723 110.176 109.9881 109.9711 106.0612 117.0988 120.6815 122.1845 111.837 110.7564 110.7742 109.8435 108.6632 104.71 111.9566 110.2795 109.6716 108.7224 110.7681 105.2256 121.4684 120.1454 118.3857 120.9823 118.522 120.4884 115.3322 110.0594 134.6071 124.351 122.0909 113.5574 120.6906 122.5675 116.7258 122.1137 119.2385 118.6477 119.3046 121.6697 119.0257 106.8964 128.069 125.0338 112.8286 125.6196 121.5519 118.1554 120.0983 121.7463 106.855 125.022 128.1229 110.4508 113.0124 136.5367 110.2996 101.7017 110.3028 111.0172 112.0488 111.0135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 12 12 22 22 18 18 18 6 6 6 7 7 7 23 23 23 5 5 5 7 7 7 23 23 23 5 5 6 6 23 23 4 4 4 12 12 12 24 24 24 4 4 8 8 24 24 4 4 4 25 25 25 26 26 26 4 4 13 13 4 4 10 10 5 5 29 29 30 30 6 6 27 27 28 28 7 7 15 15 7 7 11 11 9 9 10 10 1 1 5 5 7 7 31 31 10 10 32 32 11 11 33 33 12 12 34 34 3 3 16 16 17 17 36 36 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 12 12 21 21 18 18 22 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 19 19 19 19 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 5 17 20 37 16 19 38 39 40 8 12 24 8 12 24 8 12 24 9 25 26 9 25 26 9 25 26 10 13 10 13 10 13 14 29 30 14 29 30 14 29 30 1 17 1 17 1 17 11 27 28 11 27 28 11 27 28 11 15 11 15 14 31 14 31 2 13 2 13 2 13 10 16 10 16 10 16 9 16 9 16 19 32 19 32 18 33 18 33 20 34 20 34 2 8 2 8 18 35 18 35 3 19 3 19 21 36 21 36 15 35 15 35 1 37 1 37 -179.5967 0.0566 -0.0352 179.8641 -179.8487 0.1643 -62.2223 179.9296 62.0843 173.9816 -63.7813 54.9667 50.2105 172.4476 -68.8044 -67.2293 55.0079 173.7558 177.2904 55.621 -61.059 -58.464 179.8666 63.1866 58.9785 -62.691 -179.3709 158.5057 -23.6096 35.2546 -146.8607 -83.3615 94.5232 -54.0361 -176.9205 67.3448 -176.9776 60.1381 -55.5967 65.0441 -57.8402 -173.575 -57.2751 123.1824 65.6875 -113.855 -176.2096 4.2479 52.5698 -68.6231 175.946 174.3482 53.1553 -62.2756 -69.202 169.6051 54.1742 -6.4082 173.2996 175.7413 -4.5509 -0.2617 -179.9278 177.5133 -2.1529 -150.5317 30.8907 -27.1302 154.2922 86.8758 -91.7018 -24.0845 156.8967 98.0033 -81.0155 -146.8403 34.1409 0.4707 179.4703 -179.2421 -0.2425 -179.5347 0.3504 0.182 -179.9329 179.1882 -0.8972 0.1643 -179.921 -0.0557 -179.7404 179.5041 -0.1806 178.0982 -3.3533 -2.2104 176.3382 -0.0418 179.9473 -179.9275 0.0615 179.993 -0.0194 0.076 -179.9364 0.0328 -179.8346 179.7297 -0.1378 179.9436 -0.0452 -0.0423 179.9689 0.0021 -179.8631 179.8641 -0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 14196 NPrTT= 72906 LenC2= 12175 LenP2D= 39051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.61D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00549 0.00597 0.00695 0.00897 0.01024 0.01034 0.01264 0.01420 0.01437 0.01505 0.01714 0.01805 0.01874 0.01994 0.02027 0.02043 0.02064 0.02074 0.02078 0.02099 0.02105 0.02128 0.02181 0.02332 0.02713 0.03144 0.03244 0.03496 0.04048 0.04259 0.04668 0.04972 0.05282 0.05654 0.05776 0.05935 0.06273 0.07910 0.08076 0.09160 0.09319 0.09694 0.09930 0.10609 0.11350 0.13516 0.14463 0.15905 0.15997 0.15999 0.16000 0.16000 0.16000 0.16006 0.16047 0.16310 0.16453 0.17438 0.19489 0.20232 0.22234 0.22435 0.22644 0.23250 0.24336 0.24594 0.24697 0.24876 0.24977 0.25455 0.26527 0.26949 0.27779 0.28240 0.28523 0.30064 0.30496 0.31085 0.31279 0.31847 0.32278 0.32418 0.32535 0.32599 0.32770 0.32777 0.33412 0.33880 0.33903 0.34157 0.34292 0.34384 0.34502 0.34971 0.35501 0.36009 0.36811 0.36926 0.37519 0.37815 0.38869 0.39600 0.41336 0.41835 0.43066 0.43810 0.44834 0.45256 0.47250 0.47788 0.50183 0.52300 0.54119 0.81804 RFO step: Lambda=-6.02704276D-07. 1 2 0.00103828 0.00000074 0.00000111 0.00000097 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 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 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 2.67953 2.66364 2.40727 2.64252 2.77284 2.94972 2.92407 2.89956 2.10385 2.93326 2.83591 2.09629 2.90487 2.08779 2.09474 2.80477 2.61176 2.88516 2.08543 2.09537 2.87535 2.09867 2.08941 2.71540 2.69325 2.65879 2.61808 2.77270 2.06951 2.65344 2.06689 2.67172 2.06962 2.74194 2.05708 2.68285 2.06668 2.61211 2.05650 2.05269 2.09171 2.07772 2.09168 1.86492 2.05584 1.94927 1.95443 1.87280 1.93143 1.87237 1.87926 1.92910 1.95926 1.87939 1.94135 1.88873 1.86235 1.92529 1.90913 1.91010 1.92453 1.91982 1.87422 2.05093 2.09699 2.13518 1.94553 1.94652 1.90700 1.89962 1.89420 1.86870 1.94931 1.89957 1.93540 1.90446 1.91637 1.85608 2.11375 2.11981 2.04944 2.10701 2.08030 2.09587 2.03437 1.90063 2.34783 2.16564 2.12688 1.99023 2.11721 2.12133 2.04426 2.14022 2.08950 2.05338 2.11622 2.10233 2.06464 1.87818 2.19387 2.21113 2.01780 2.17761 2.08778 2.07680 2.08774 2.11863 1.86480 2.21497 2.20340 1.91624 2.01883 2.34810 1.94128 1.83327 1.94111 1.91559 1.91507 1.91600 -3.11716 -0.00022 0.00072 3.14040 -3.13636 0.00507 -1.07549 3.13645 1.06480 3.05587 -1.04869 0.99610 0.87856 3.05718 -1.18122 -1.18001 0.99861 3.04340 3.06216 0.94240 -1.10649 -1.03095 3.13248 1.08359 1.01459 -1.10516 3.12913 2.78688 -0.36800 0.59971 -2.55517 -1.44159 1.68671 -0.96925 -3.09651 1.12421 3.12515 0.99790 -1.06456 1.08480 -1.04245 -3.10492 -1.02858 2.14573 1.14328 -1.96560 -3.08352 0.09079 0.94281 -1.16093 3.08638 3.05340 0.94966 -1.08621 -1.16592 3.01352 0.97765 -0.08482 3.03560 3.07037 -0.09239 -0.07651 3.09866 3.05113 -0.05689 -2.62488 0.54600 -0.47072 2.70015 1.55729 -1.55502 -0.43069 2.71505 1.67019 -1.46726 -2.58508 0.56065 -0.00601 3.13140 -3.12726 0.01015 -3.12843 -0.00048 -0.00726 3.12069 3.13003 -0.01388 -0.00745 3.13183 -0.00032 -3.13857 3.11034 -0.02791 -3.12827 -0.01603 -0.01789 3.09434 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-0.00075 -0.00023 -0.00032 -0.00003 -0.00003 0.00010 0.00010 0.00007 -0.00027 -0.00017 -0.00051 0.00173 0.00075 0.00100 0.00001 0.00019 0.00019 0.00056 0.00057 -0.00184 -0.00069 -0.00087 0.00029 2.67957 2.66332 2.40666 2.64218 2.77283 2.94968 2.92409 2.89956 2.10384 2.93367 2.83571 2.09620 2.90487 2.08783 2.09481 2.80499 2.61175 2.88532 2.08557 2.09542 2.87511 2.09881 2.08942 2.71552 2.69317 2.65878 2.61813 2.77307 2.06958 2.65362 2.06694 2.67206 2.06952 2.74216 2.05712 2.68276 2.06664 2.61220 2.05650 2.05278 2.09168 2.07773 2.09164 1.86514 2.05628 1.94916 1.95459 1.87273 1.93134 1.87223 1.87951 1.92870 1.95917 1.87968 1.94147 1.88863 1.86256 1.92515 1.90912 1.91028 1.92452 1.92004 1.87398 2.05089 2.09696 2.13526 1.94558 1.94652 1.90682 1.89957 1.89489 1.86819 1.94936 1.89930 1.93542 1.90448 1.91687 1.85571 2.11387 2.11964 2.04949 2.10671 2.08041 2.09605 2.03446 1.90050 2.34787 2.16581 2.12681 1.99014 2.11743 2.12161 2.04377 2.14013 2.08939 2.05358 2.11588 2.10272 2.06458 1.87815 2.19390 2.21112 2.01760 2.17761 2.08798 2.07679 2.08779 2.11860 1.86477 2.21497 2.20344 1.91620 2.01881 2.34817 1.94128 1.83306 1.94112 1.91549 1.91544 1.91590 -3.11743 -0.00036 0.00198 3.14075 -3.13623 0.00556 -1.07617 3.13601 1.06460 3.05583 -1.04895 0.99623 0.87860 3.05700 -1.18101 -1.18032 0.99808 3.04325 3.06200 0.94234 -1.10635 -1.03105 3.13248 1.08379 1.01467 -1.10499 3.12950 2.78692 -0.36781 0.59984 -2.55488 -1.44139 1.68707 -0.97005 -3.09728 1.12419 3.12468 0.99746 -1.06426 1.08406 -1.04316 -3.10488 -1.02715 2.14698 1.14419 -1.96486 -3.08253 0.09160 0.94353 -1.16010 3.08781 3.05402 0.95038 -1.08489 -1.16548 3.01408 0.97880 -0.08550 3.03486 3.06954 -0.09330 -0.07650 3.09820 3.05131 -0.05718 -2.62381 0.54714 -0.46966 2.70130 1.55810 -1.55412 -0.43190 2.71407 1.66870 -1.46851 -2.58672 0.55926 -0.00479 3.13239 -3.12596 0.01121 -3.12914 -0.00132 -0.00804 3.11979 3.12924 -0.01444 -0.00800 3.13151 -0.00130 -3.13882 3.10953 -0.02799 -3.12893 -0.01678 -0.01813 3.09403 0.00134 3.13894 -3.12675 0.01085 -3.14036 0.00104 0.00327 -3.13852 0.00249 -3.13916 3.13996 -0.00168 -3.13948 0.00618 0.00232 -3.13520 -0.00275 -3.14077 3.13889 0.00087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000405 0.000038 0.005394 0.001038 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.192153e-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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 13 13 15 15 16 16 17 17 18 19 20 20 21 22 22 22 12 21 14 18 22 5 6 7 23 8 12 24 9 25 26 10 13 14 29 30 11 27 28 11 15 16 17 14 31 19 32 18 33 20 34 19 35 21 36 37 38 39 40 1.4179 1.4095 1.2739 1.3984 1.4673 1.5609 1.5474 1.5344 1.1133 1.5522 1.5007 1.1093 1.5372 1.1048 1.1085 1.4842 1.3821 1.5268 1.1036 1.1088 1.5216 1.1106 1.1057 1.4369 1.4252 1.407 1.3854 1.4673 1.0951 1.4041 1.0938 1.4138 1.0952 1.451 1.0886 1.4197 1.0936 1.3823 1.0883 1.0862 1.1069 1.0995 1.1069 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-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 12 18 5 5 5 6 6 7 4 4 4 8 8 12 4 4 4 9 9 25 4 4 10 5 5 5 14 14 29 6 6 6 11 11 27 7 7 11 9 9 10 1 1 5 7 7 14 2 2 8 10 10 19 11 11 18 12 12 20 3 3 16 15 15 18 17 17 21 1 1 20 3 3 3 38 38 39 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 21 22 6 7 23 7 23 23 8 12 24 12 24 24 9 25 26 25 26 26 10 13 13 14 29 30 29 30 30 11 27 28 27 28 28 11 15 15 10 16 16 5 17 17 14 31 31 8 13 13 19 32 32 18 33 33 20 34 34 16 19 19 18 35 35 21 36 36 20 37 37 38 39 40 39 40 40 106.8521 117.791 111.6848 111.9807 107.3037 110.6628 107.2791 107.6735 110.5294 112.2575 107.6814 111.2314 108.216 106.7046 110.3109 109.3852 109.4407 110.2674 109.9976 107.3849 117.5099 120.1488 122.3367 111.4707 111.5272 109.2633 108.8402 108.5294 107.0687 111.687 108.8371 110.8903 109.1176 109.7997 106.3457 121.109 121.456 117.4244 120.7227 119.1925 120.0844 116.5606 108.898 134.5208 124.0819 121.8613 114.032 121.3075 121.5434 117.1272 122.6257 119.7196 117.6503 121.2504 120.4545 118.2949 107.6117 125.6993 126.6887 115.6115 124.7678 119.6207 118.992 119.6188 121.3888 106.8455 126.9087 126.2458 109.7927 115.6707 134.5364 111.2272 105.0385 111.2175 109.7553 109.7254 109.7789 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 21 21 12 12 22 22 18 18 18 6 6 6 7 7 7 23 23 23 5 5 5 7 7 7 23 23 23 5 5 6 6 23 23 4 4 4 12 12 12 24 24 24 4 4 8 8 24 24 4 4 4 25 25 25 26 26 26 4 4 13 13 4 4 10 10 5 5 29 29 30 30 6 6 27 27 28 28 7 7 15 15 7 7 11 11 9 9 10 10 1 1 5 5 7 7 31 31 10 10 32 32 11 11 33 33 12 12 34 34 3 3 16 16 17 17 36 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 12 12 21 21 18 18 22 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 19 19 19 19 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 5 17 20 37 16 19 38 39 40 8 12 24 8 12 24 8 12 24 9 25 26 9 25 26 9 25 26 10 13 10 13 10 13 14 29 30 14 29 30 14 29 30 1 17 1 17 1 17 11 27 28 11 27 28 11 27 28 11 15 11 15 14 31 14 31 2 13 2 13 2 13 10 16 10 16 10 16 9 16 9 16 19 32 19 32 18 33 18 33 20 34 20 34 2 8 2 8 18 35 18 35 3 19 3 19 21 36 21 36 15 35 15 35 1 37 1 -178.6003 -0.0129 0.0412 179.9317 -179.7002 0.2906 -61.6208 179.7054 61.0085 175.0887 -60.0856 57.0722 50.3377 175.1635 -67.6787 -67.6094 57.2163 174.3742 175.4487 53.9955 -63.3974 -59.069 179.4779 62.085 58.1319 -63.3213 179.2858 159.6765 -21.0849 34.3609 -146.4005 -82.597 96.6415 -55.5342 -177.4168 64.4127 179.0581 57.1755 -60.995 62.1545 -59.7282 -177.8986 -58.9331 122.9415 65.5049 -112.6205 -176.6728 5.2017 54.019 -66.5165 176.8368 174.9468 54.4113 -62.2354 -66.8026 172.6619 56.0152 -4.8599 173.9272 175.9193 -5.2936 -4.3837 177.5399 174.8171 -3.2593 -150.3944 31.2833 -26.9703 154.7074 89.2264 -89.0959 -24.6768 155.5606 95.6947 -84.0679 -148.1143 32.1231 -0.3445 179.416 -179.1788 0.5817 -179.2461 -0.0278 -0.416 178.8023 179.3376 -0.7953 -0.4266 179.4405 -0.0185 -179.8271 178.2093 -1.5993 -179.2365 -0.9184 -1.0253 177.2928 0.0785 179.8496 -179.1551 0.616 -179.9332 0.0754 0.1969 -179.7945 0.0433 -179.9033 179.8495 -0.0971 -179.8896 0.3434 0.1009 -179.6661 -0.0521 -179.9136 179.895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.20149999999984 AuxInfo=1/0/N:22,20,17,9,19,6,15,21,16,13,8,11,14,18,10,4,7,5,12,2,3,1/CRV:2.3,3.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,19.3,20.1/rA:40OO1OCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s9s10;s1s5;s7;s2s8s13;s10;s11;s12;s3s16;s15s18;s17;s1s20;s3;s4;s5;s6;s6;s9;s9;s8;s8;s13;s15;s16;s17;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.342063 0.000000 9.105666 8.757726 0.000000 2.955088 4.168513 6.457809 0.000000 2.448635 3.610583 7.895159 1.552665 0.000000 3.579269 5.533242 6.054323 1.537785 2.532216 0.000000 4.318729 3.590550 5.641202 1.517491 2.542066 2.517400 0.000000 3.000445 2.377906 8.558477 2.543630 1.534351 3.894480 2.924993 0.000000 4.638960 6.446514 4.801989 2.518146 3.889981 1.529086 2.960957 5.060862 0.000000 5.424453 4.828281 4.169231 2.550580 3.867030 2.864302 1.472193 4.394234 2.542412 0.000000 5.561314 6.089382 3.609603 2.911172 4.378955 2.512196 2.522394 5.249515 1.501889 1.419110 0.000000 1.407765 4.809236 8.864527 2.506573 1.489749 3.011495 3.849817 2.473042 4.385645 5.042671 5.258479 0.000000 4.806145 2.357557 6.475929 2.492712 2.846028 3.714398 1.349450 2.543605 4.308499 2.470776 3.757919 4.285114 0.000000 4.374754 1.213945 7.931775 2.954955 2.527200 4.341264 2.494599 1.516911 5.265797 3.851061 5.016858 3.828772 1.470553 0.000000 6.683662 5.088267 3.696196 3.849079 5.023608 4.254921 2.496444 5.269282 3.817278 1.408109 2.428293 6.309096 2.900616 4.366902 0.000000 6.873596 7.269916 2.315457 4.303653 5.770096 3.770162 3.797463 6.614269 2.490102 2.442700 1.394544 6.620214 4.912455 6.266604 2.796322 0.000000 2.277662 5.841522 9.819324 3.694980 2.640187 3.782180 5.042172 3.606279 5.195044 6.160168 6.231406 1.371624 5.483760 4.964163 7.454687 7.542096 0.000000 7.885271 7.410021 1.371789 5.160256 6.577159 4.901337 4.275497 7.195393 3.785590 2.803494 2.418166 7.608043 5.111786 6.563582 2.397956 1.407572 8.612700 0.000000 7.822034 6.450317 2.467659 4.998920 6.282736 5.117586 3.788951 6.634350 4.325638 2.451140 2.824044 7.493725 4.293174 5.759282 1.392861 2.452306 8.593110 1.402393 0.000000 2.274839 6.860854 10.624354 4.591024 3.743509 4.652464 6.038849 4.533858 5.874359 7.103497 7.049201 2.261996 6.542577 5.995088 8.436943 8.316284 1.443683 9.463288 9.534946 0.000000 1.400795 6.574452 10.203797 4.219156 3.625331 4.522262 5.653144 4.222854 5.558464 6.696506 6.670953 2.239155 6.174351 5.673858 8.001788 7.929409 2.258977 9.041030 9.091304 1.368574 0.000000 10.273633 9.313317 1.449759 7.550335 8.937871 7.305934 6.540449 9.441508 6.141685 5.096723 4.833211 10.016841 7.161954 8.630061 4.263848 3.660469 11.023982 2.419773 2.874128 11.881089 11.436913 0.000000 2.565900 4.556981 6.655711 1.124767 2.181988 2.179253 2.136070 2.831679 2.746052 2.979785 3.218103 2.701678 3.020269 3.383422 4.216975 4.527326 3.977569 5.403761 5.297565 4.551444 3.859673 7.758954 0.000000 3.382129 3.752078 7.982682 2.186798 1.123804 2.718861 2.854742 2.169394 4.160391 4.067182 4.580819 2.128051 3.064576 2.805768 5.149621 5.918449 2.806628 6.684925 6.377462 4.153222 4.365785 8.997942 3.105936 0.000000 3.099329 6.154516 6.935108 2.183704 2.740246 1.108299 3.479141 4.201958 2.173707 3.936254 3.465694 2.624016 4.588816 4.969261 5.338028 4.626014 3.125229 5.857467 6.173368 3.801916 3.761521 8.246028 2.532820 3.000224 0.000000 4.303869 5.579661 6.145521 2.183720 2.784646 1.108257 2.797555 4.168342 2.173458 3.093580 2.844591 3.415611 3.835705 4.468438 4.352644 3.986608 3.963994 5.017504 5.188173 5.050420 5.181592 7.345640 3.105686 2.500249 1.770932 0.000000 4.420297 6.820992 5.134248 2.841785 4.235083 2.180958 3.446210 5.297247 1.112991 3.107216 2.137177 4.512997 4.761891 5.630620 4.326041 2.929990 5.377197 4.204511 4.790337 5.806447 5.274044 6.478697 2.607345 4.747345 2.476225 3.094127 0.000000 5.373203 7.406943 4.817254 3.481835 4.697382 2.171070 3.948762 5.992085 1.110195 3.401258 2.161173 5.046237 5.277160 6.235038 4.548798 2.652250 5.630372 4.032327 4.825688 6.274658 6.111976 6.225465 3.778638 4.806251 2.523989 2.471348 1.766434 0.000000 3.387875 2.560487 9.582917 3.514311 2.189232 4.710458 3.945861 1.109769 6.002267 5.416142 6.263713 2.738711 3.437063 2.162287 6.253420 7.634383 3.539925 8.218396 7.629194 4.468365 4.362996 10.451555 3.845292 2.499193 4.881492 4.850605 6.273385 6.863966 0.000000 2.665806 2.879359 8.806552 2.862384 2.190942 4.290117 3.342375 1.111734 5.294259 4.731677 5.527995 2.703889 3.055800 2.148553 5.600645 6.868099 3.920857 7.463788 6.931498 4.525948 3.904844 9.695437 2.695257 3.104022 4.497472 4.802016 5.299554 6.289294 1.759009 0.000000 5.881374 2.561208 6.286078 3.505890 3.920053 4.598164 2.140705 3.500618 4.986495 2.733348 4.142011 5.371800 1.092939 2.154472 2.593673 5.079461 6.548793 4.974123 3.915899 7.630576 7.256779 6.763657 3.989747 4.020791 5.551977 4.625918 5.474816 5.911773 4.285400 3.969763 0.000000 6.924441 4.427614 4.601221 4.200139 5.134448 4.889546 2.701331 5.077847 4.703790 2.165835 3.422632 6.520401 2.554996 3.928390 1.095784 3.892104 7.703955 3.389354 2.145755 8.733157 8.292786 4.930122 4.582142 5.241090 5.962939 4.941858 5.191992 5.506144 5.989665 5.427302 1.877173 0.000000 7.276728 8.236241 2.487418 4.946170 6.404645 4.146643 4.691727 7.386474 2.711645 3.439519 2.172848 7.076532 5.886787 7.185113 3.883756 1.087884 7.883869 2.156549 3.425137 8.556088 8.198850 3.936622 5.105486 6.551487 4.817068 4.380449 3.011704 2.474336 8.390469 7.611052 6.128667 4.979487 0.000000 3.319813 6.101226 10.101099 4.211695 3.086459 4.126312 5.427586 4.082734 5.594334 6.509973 6.586845 2.200950 5.814115 5.299613 7.764304 7.863861 1.072090 8.911209 8.885535 2.238439 3.288973 11.289120 4.714109 2.841186 3.540541 4.017601 5.951006 5.908509 3.874759 4.616281 6.824864 7.998081 8.198573 0.000000 8.772151 6.887549 2.778472 5.958794 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6.703877 4.366811 2.482076 2.845593 7.587059 4.373489 5.833440 1.404140 2.449197 8.683583 1.419702 0.000000 2.284069 6.969630 10.816537 4.669659 3.780326 4.725439 6.126310 4.602950 5.966861 7.210254 7.159227 2.289364 6.621856 6.060993 8.565775 8.442826 1.450975 9.614617 9.670581 0.000000 1.409539 6.725241 10.418670 4.316021 3.671537 4.592712 5.774526 4.304359 5.642036 6.834864 6.793820 2.270728 6.304018 5.778323 8.171942 8.068872 2.275616 9.218321 9.265132 1.382269 0.000000 10.472493 9.433601 1.467322 7.653246 9.052435 7.396460 6.624541 9.540804 6.242303 5.168989 4.910186 10.152546 7.265719 8.727041 4.297782 3.725031 11.164384 2.453932 2.895093 12.068233 11.655694 0.000000 2.672416 4.639688 6.759189 1.113308 2.170187 2.158035 2.151974 2.828751 2.721393 3.006881 3.226006 2.741181 3.071452 3.407377 4.275948 4.553413 4.037769 5.472177 5.359271 4.657750 3.986802 7.860883 0.000000 3.383509 3.796412 8.104371 2.172300 1.109310 2.762468 2.847949 2.171742 4.207830 4.086940 4.627137 2.107055 3.033358 2.787705 5.190811 5.978415 2.793520 6.770007 6.433954 4.150822 4.375917 9.101068 3.074287 0.000000 3.104465 6.244527 7.034378 2.179390 2.759877 1.104809 3.488418 4.230046 2.181775 3.957251 3.486205 2.644432 4.617540 4.996597 5.374831 4.662754 3.189907 5.913238 6.214053 3.871064 3.804073 8.342592 2.502044 3.030569 0.000000 4.350343 5.683552 6.208306 2.182844 2.837943 1.108490 2.790892 4.229214 2.181088 3.081473 2.840249 3.454705 3.850229 4.510165 4.353826 3.991466 4.016767 5.040125 5.192594 5.108221 5.241486 7.400013 3.081214 2.572414 1.783589 0.000000 4.439635 6.858895 5.264556 2.813160 4.216755 2.167653 3.430284 5.259936 1.110569 3.121757 2.157635 4.521201 4.776287 5.612947 4.355759 2.992673 5.434446 4.278538 4.838123 5.895421 5.343474 6.609165 2.540175 4.742287 2.470313 3.088136 0.000000 5.413992 7.519935 4.886933 3.501440 4.752523 2.190331 3.972157 6.039762 1.105666 3.421736 2.162731 5.097968 5.333611 6.287809 4.571258 2.663651 5.719525 4.054810 4.844228 6.368281 6.180911 6.303605 3.752004 4.887941 2.549326 2.507535 1.773982 0.000000 3.423752 2.593570 9.703891 3.530122 2.210052 4.767976 3.965265 1.103559 6.042842 5.448958 6.310347 2.776119 3.431590 2.153375 6.313129 7.691329 3.588492 8.309786 7.699593 4.517168 4.409716 10.553040 3.837129 2.526196 4.925130 4.937247 6.242519 6.931702 0.000000 2.774705 2.952300 8.843611 2.826509 2.185060 4.276266 3.307639 1.108821 5.246844 4.697518 5.489445 2.773326 3.043076 2.153243 5.600366 6.837638 4.015509 7.473891 6.933375 4.655088 4.039758 9.721301 2.643649 3.088647 4.479762 4.807669 5.183803 6.255950 1.779229 0.000000 6.023338 2.581144 6.411816 3.542434 3.938054 4.633547 2.169657 3.517225 5.041253 2.773736 4.198646 5.418519 1.095136 2.158914 2.669162 5.143007 6.570473 5.081749 4.005832 7.706217 7.394508 6.867478 4.052126 3.984044 5.576880 4.624118 5.502392 5.965974 4.281373 3.972039 0.000000 7.115332 4.537849 4.632226 4.274003 5.222116 4.944341 2.760146 5.165127 4.749330 2.184741 3.444494 6.631494 2.643368 4.017186 1.093752 3.892527 7.803132 3.412593 2.143206 8.880892 8.488339 4.933283 4.663332 5.297159 6.015424 4.962031 5.220075 5.538974 6.072570 5.461846 1.980876 0.000000 7.366321 8.334675 2.554696 4.977303 6.456225 4.164136 4.718078 7.427995 2.731417 3.461206 2.177397 7.138456 5.947422 7.234058 3.894033 1.095196 7.968664 2.160150 3.431442 8.669326 8.314579 4.019143 5.115757 6.609842 4.841864 4.379495 3.074656 2.465440 8.442539 7.570922 6.193488 4.987341 0.000000 3.332084 6.115006 10.204973 4.218577 3.078620 4.165106 5.417353 4.100962 5.652355 6.518650 6.627414 2.205548 5.773286 5.271599 7.780377 7.918134 1.088558 8.972853 8.912849 2.275445 3.328877 11.371627 4.740701 2.793271 3.608273 4.044627 6.002194 5.997668 3.907659 4.684545 6.762704 8.023858 8.256651 0.000000 8.947239 6.988339 2.795034 6.026449 7.250004 6.215394 4.702314 7.453232 5.460364 3.462322 3.939067 8.540844 5.003525 6.430401 2.164614 3.450057 9.655434 2.197493 1.093642 10.672373 10.257836 2.599410 6.320465 7.296041 7.282966 6.204389 5.908805 5.919501 8.414923 7.683540 4.425218 2.452317 4.345019 9.861043 0.000000 3.335011 7.943957 11.723176 5.709926 4.811274 5.630460 7.169975 5.625213 6.842452 8.221666 8.100382 3.341857 7.668704 7.081948 9.589149 9.345319 2.277316 10.556322 10.667523 1.088253 2.207657 13.005074 5.717530 5.069070 4.705184 5.937751 6.776023 7.129996 5.437007 5.697616 8.746461 9.924359 9.500976 2.754895 11.681101 0.000000 2.119728 7.431696 10.902276 5.049946 4.573629 5.345800 6.478057 5.059245 6.205413 7.471238 7.370810 3.272107 7.027831 6.512308 8.788449 8.587102 3.354946 9.744966 9.836288 2.279634 1.086237 12.147985 4.518951 5.372813 4.548984 6.106490 5.730383 6.739479 5.196364 4.593210 8.102685 9.121943 8.779368 4.392151 10.824843 2.789462 0.000000 10.483888 9.226253 2.134090 7.724584 9.125890 7.666366 6.623620 9.457380 6.531040 5.227097 5.146462 10.258912 7.157996 8.587292 4.229757 4.096783 11.362093 2.780706 2.884645 12.231383 11.715690 1.106887 7.825377 9.271999 8.627257 7.780028 6.773481 6.749840 10.485499 9.544721 6.698120 4.728705 4.519580 11.644126 2.393505 13.208772 12.154174 0.000000 11.320473 10.517543 2.049168 8.562859 9.991750 8.187930 7.618260 10.548396 6.947390 6.144656 5.725618 11.029814 8.322279 9.784464 5.361534 4.428635 12.002178 3.326694 3.965996 12.864305 12.454794 1.099481 8.742662 10.038444 9.078495 8.192409 7.274003 6.875971 11.568577 10.713703 7.954691 6.028913 4.480750 12.206322 3.693507 13.771051 12.917654 1.804649 0.000000 10.686229 9.211212 2.133957 7.750545 9.047591 7.521312 6.617950 9.505836 6.528098 5.217540 5.139753 10.230573 7.129684 8.587419 4.222456 4.090870 11.205589 2.776244 2.879860 12.212525 11.894934 1.106870 8.096574 8.976246 8.519854 7.376217 7.044908 6.599344 10.463693 9.797219 6.631231 4.727493 4.513128 11.319941 2.395590 13.147816 12.468333 1.810355 1.804896 0.000000 0.5633342 0.1427785 0.1180191 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= 242 244 244 244 244 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 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= 14196 NPrTT= 72906 LenC2= 12109 LenP2D= 38773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.71D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 245 245 245 246 246 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -958.864346372819 -958.910954370229 -0.046607997410 -959.082552101443 -0.171597731214 -956.788818339286 2.293733762157 -958.962285137973 -2.173466798686 -959.183244634395 -0.220959496423 -959.199176288844 -0.015931654449 -959.201642222765 -0.002465933921 -959.202129191219 -0.000486968454 -959.202156212159 -0.000027020940 -959.202218884824 -0.000062672665 -959.202217873981 0.000001010843 -959.202219564767 -0.000001690786 -959.202219571343 -0.000000006576 -959.202219622594 -0.000000051251 -959.202219625194 -0.000000002600 -959.202219625381 -0.000000000187 -959.202219625389 -0.000000000007 -959.202219625399 -0.000000000010 -959.202219625 19 9.554870260916e+02 -5.644628565824e+03 2.025347369217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16741031e+00 1.59124716e+00 1.77565048e-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 8 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 0.000012305 -0.000713211 0.003053277 0.010744832 -0.084200099 0.001779750 -0.008866255 0.008195055 0.000275317 0.005025921 0.001934873 -0.001582523 -0.000187827 -0.000092302 0.004696130 0.003025939 0.006834738 -0.001138233 -0.004736357 0.021905292 -0.001408324 0.010563415 -0.001932016 -0.003023074 0.004882627 0.012108340 0.001312522 0.004727826 -0.004969878 0.001026377 0.000460090 0.008372884 0.000087062 -0.010981948 -0.007112730 0.004671032 0.005871062 -0.026141212 0.001130512 -0.010165263 0.070287077 -0.002204336 -0.000916161 -0.010333248 -0.000544205 0.002384606 -0.008416005 -0.000288468 0.005072581 0.004537562 -0.004868269 0.003752182 0.013261228 0.000825712 -0.001497878 -0.005017556 -0.000293978 0.000688422 -0.000816896 0.005356399 -0.001849614 -0.000204920 -0.006771833 -0.004040961 0.012947620 0.000870904 0.000103161 0.000131012 0.007691207 0.000474327 0.002498553 -0.008866139 -0.000714019 -0.001943529 -0.001255060 -0.001011266 -0.002130894 -0.000278456 0.002273104 -0.001413673 0.001121264 -0.001507594 -0.002160307 -0.001437802 -0.004098233 -0.001016888 0.000393364 -0.003028628 0.002008349 0.001227411 0.000036109 -0.001651266 0.000761409 -0.002491320 0.001876955 -0.000535967 -0.001132933 0.003618814 0.000497201 -0.001628683 -0.003006685 0.011328098 -0.005040474 -0.003946858 -0.000526862 0.008984006 0.007067491 0.000554276 0.007518461 0.007970868 -0.011747059 -0.003005457 -0.006190260 -0.005626304 -0.006362221 -0.005186524 -0.000641638 -0.003337884 -0.006959753 0.004379305 0.084200099 0.011590538 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -959.215329472459 -959.215520269018 -0.000190796559 -959.215491022544 0.000029246474 -959.215524835008 -0.000033812464 -959.215668966818 -0.000144131810 -959.215666099821 0.000002866997 -959.215669736157 -0.000003636336 -959.215669632804 0.000000103354 -959.215669782910 -0.000000150106 -959.215669785775 -0.000000002865 -959.215669785927 -0.000000000152 -959.215669785975 -0.000000000048 -959.215669785958 0.000000000017 -959.215669786 13 9.545043129725e+02 -5.602333906826e+03 2.004745954823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.827733 -18.806283 -18.732230 -9.977768 -9.969550 -9.961251 -9.958822 -9.953665 -9.935830 -9.927538 -9.926851 -9.922084 -9.920375 -9.918887 -9.917491 -9.911424 -9.908758 -9.908163 -9.908045 -9.902237 -9.898824 -9.897943 -1.013812 -0.981839 -0.923138 -0.804311 -0.774811 -0.733701 -0.729221 -0.723609 -0.692353 -0.681513 -0.666547 -0.641482 -0.635712 -0.581234 -0.573774 -0.554040 -0.545788 -0.542167 -0.503358 -0.495904 -0.482879 -0.477352 -0.460302 -0.447249 -0.439804 -0.424095 -0.418553 -0.414972 -0.406938 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0.09799 0.26696 1.17462 0.81382 0.78835 0.35678 0.92373 0.86294 0.67883 0.06344 0.02307 0.17306 1.17437 0.81392 0.75078 0.57241 0.91762 0.94821 0.74520 0.03678 0.15924 0.23286 1.17429 0.81398 0.74361 0.58696 0.91240 0.93517 0.79829 0.11310 0.23303 0.25154 1.17432 0.81418 0.74569 0.55124 0.85750 0.84090 0.94178 0.12387 0.17751 0.21833 1.17448 0.81395 0.77772 0.32556 0.79411 0.93576 0.79509 -0.06959 -0.06868 0.19734 1.17430 0.81406 0.74314 0.55071 0.93598 0.90278 0.80390 0.11282 0.07543 0.28323 1.17437 0.81425 0.75385 0.47937 0.88797 0.84991 0.88809 0.20604 0.21876 -0.00808 1.17446 0.81416 0.77168 0.45902 0.76050 0.80692 0.97482 0.12027 0.17377 0.13072 1.17435 0.81431 0.74887 0.68887 0.78276 0.88603 0.96631 0.12086 0.16631 0.18655 0.50908 0.22907 0.51180 0.22913 0.51388 0.24410 0.51213 0.27146 0.50940 0.26176 0.51346 0.25272 0.50871 0.23813 0.50581 0.24418 0.51456 0.24470 0.51823 0.25193 0.51187 0.22747 0.51187 0.22741 0.51518 0.23893 0.51065 0.23714 0.51061 0.23203 0.51152 0.26345 0.51262 0.23891 0.51152 0.26342 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 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 -0.258072 -0.235785 -0.257449 -0.205121 -0.250390 -0.474437 0.372996 -0.559394 -0.590157 0.117278 0.374291 0.372624 -0.521666 0.141345 -0.351402 -0.562368 -0.445312 0.324253 -0.396345 -0.264512 -0.186309 -0.535214 0.261851 0.259065 0.242015 0.216415 0.228841 0.233820 0.253157 0.250010 0.240738 0.229838 0.260655 0.260716 0.245892 0.252216 0.257354 0.225035 0.248469 0.225060 0.00000 -1.21926320e+00 1.69264334e+00 1.94625755e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0991 4.3023 0.4947 5.3253 -97.1657 -147.1533 -126.8235 20.9016 2.8310 -0.7434 26.5485 -23.4391 -3.1094 20.9016 2.8310 -0.7434 -152.2312 111.0649 3.8063 -30.3787 4.2775 -1.9865 28.5323 3.4126 -1.5976 -7.2482 -7192.5759 -2701.4117 -330.3795 428.8543 27.0586 201.4028 -45.6588 -32.3087 -37.8157 -1873.7692 -1520.8545 -419.7288 -28.8786 -29.2975 15.5598 0 -959.2156698 4.333E-9 8.43E-5 19.7381661,-17.4264286,-2.3117375,15.5397963,2.1047657,-0.5527009 C01 [X(C19H18O3)] -1.2192632 1.6926433 0.1946258 @ 0.000136045 0.000076466 0.000025524 -0.000064615 0.000399742 -0.000000582 0.000110784 -0.000076609 -0.000010881 0.000005877 -0.000050552 -0.000087758 0.000054161 0.000149038 0.000127531 -0.000019337 -0.000008581 -0.000015644 0.000014262 -0.000028167 0.000039253 -0.000124322 -0.000029724 -0.000073230 -0.000082991 -0.000108546 0.000031243 -0.000035819 0.000001745 0.000002777 -0.000037253 0.000056545 -0.000004984 -0.000111200 -0.000075516 -0.000010509 -0.000031037 0.000112202 -0.000023627 0.000155834 -0.000588207 0.000066770 0.000072557 -0.000038511 -0.000005472 0.000103893 0.000171185 0.000032290 -0.000044437 -0.000000540 0.000024751 -0.000153598 -0.000044007 0.000009816 -0.000070151 0.000036489 0.000004219 0.000081042 -0.000005787 -0.000013303 -0.000140262 -0.000032276 -0.000047427 -0.000005065 -0.000030585 0.000010457 0.000011909 0.000014770 0.000017415 0.000007645 -0.000003950 -0.000037464 0.000008979 0.000007845 0.000009539 0.000018827 0.000005643 0.000025880 0.000023128 0.000018687 -0.000030438 0.000028519 0.000032545 -0.000035342 0.000043792 -0.000017679 -0.000015019 0.000054160 0.000032827 -0.000001885 -0.000015161 -0.000019865 0.000010404 0.000018562 -0.000007932 -0.000014944 -0.000025326 -0.000024233 0.000001314 -0.000003812 0.000007670 0.000028055 0.000002679 0.000004406 -0.000002219 0.000020268 -0.000000418 -0.000002283 0.000008284 0.000025693 -0.000047462 -0.000008354 0.000017498 -0.000014389 -0.000001476 0.000004974 0.000006211 -0.000006991 0.000015716 0.000021413 276.20149999999984 AuxInfo=1/0/N:22,20,17,9,19,6,15,21,16,13,8,11,14,18,10,4,7,5,12,2,3,1/CRV:2.3,3.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,19.3,20.1/rA:40OO1OCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s9s10;s1s5;s7;s2s8s13;s10;s11;s12;s3s16;s15s18;s17;s1s20;s3;s4;s5;s6;s6;s9;s9;s8;s8;s13;s15;s16;s17;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000290080 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C19H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.20149999999984 0 1 AuxInfo=1/0/N:22,20,17,9,19,6,15,21,16,13,8,11,14,18,10,4,7,5,12,2,3,1/CRV:2.3,3.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,19.3,20.1/rA:40OO1OCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s9s10;s1s5;s7;s2s8s13;s10;s11;s12;s3s16;s15s18;s17;s1s20;s3;s4;s5;s6;s6;s9;s9;s8;s8;s13;s15;s16;s17;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31875.inp" -scrdir="/scratch/" chk=000290080-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290080 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 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 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000593 0.000089 0.093252 0.026390 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.048808e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1683.8679292436 256 600 256 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 276.20149999999984 AuxInfo=1/0/N:22,20,17,9,19,6,15,21,16,13,8,11,14,18,10,4,7,5,12,2,3,1/CRV:2.3,3.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,19.3,20.1/rA:40OO1OCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s9s10;s1s5;s7;s2s8s13;s10;s11;s12;s3s16;s15s18;s17;s1s20;s3;s4;s5;s6;s6;s9;s9;s8;s8;s13;s15;s16;s17;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.498860 0.000000 9.300689 8.907945 0.000000 3.038977 4.252231 6.569723 0.000000 2.483070 3.688528 8.022784 1.560927 0.000000 3.628435 5.637625 6.149333 1.547351 2.572099 0.000000 4.433961 3.664919 5.739691 1.534380 2.565876 2.534599 0.000000 3.074610 2.444383 8.673904 2.558364 1.552215 3.938495 2.945753 0.000000 4.693896 6.543638 4.901659 2.531504 3.926096 1.537190 2.981366 5.089724 0.000000 5.550597 4.903722 4.255813 2.580905 3.907070 2.886684 1.484223 4.425555 2.571752 0.000000 5.663666 6.183860 3.690913 2.940322 4.427163 2.531160 2.543914 5.288071 1.521569 1.436928 0.000000 1.417948 4.906764 9.008159 2.542264 1.500698 3.049666 3.898908 2.519639 4.428830 5.105277 5.321093 0.000000 4.938086 2.393992 6.600822 2.528768 2.864789 3.755664 1.382087 2.554738 4.361011 2.511486 3.813117 4.333684 0.000000 4.481497 1.273875 8.048694 2.978615 2.544645 4.384137 2.517088 1.526759 5.304746 3.882539 5.060948 3.872501 1.467252 0.000000 6.845209 5.182120 3.747830 3.904446 5.089919 4.293116 2.538083 5.330575 3.855016 1.425206 2.445900 6.397244 2.969655 4.429603 0.000000 6.990137 7.367440 2.379809 4.345900 5.830668 3.801157 3.828007 6.662944 2.526476 2.463982 1.406972 6.696073 4.974473 6.318823 2.799060 0.000000 2.280900 5.918481 9.971898 3.741492 2.662164 3.842063 5.089404 3.657201 5.268644 6.225128 6.309789 1.385428 5.515515 4.995094 7.537157 7.634519 0.000000 8.046691 7.540811 1.398362 5.237305 6.670679 4.956288 4.345090 7.281919 3.839962 2.860952 2.458121 7.715407 5.213607 6.656279 2.433018 1.413815 8.725393 0.000000 7.984328 6.555635 2.497031 5.060059 6.357444 5.158331 3.839055 6.703878 4.366812 2.482076 2.845594 7.587059 4.373489 5.833441 1.404140 2.449197 8.683583 1.419702 0.000000 2.284070 6.969630 10.816537 4.669659 3.780326 4.725439 6.126310 4.602949 5.966862 7.210254 7.159227 2.289364 6.621856 6.060993 8.565775 8.442827 1.450975 9.614617 9.670581 0.000000 1.409538 6.725241 10.418669 4.316021 3.671536 4.592712 5.774525 4.304358 5.642036 6.834863 6.793819 2.270728 6.304018 5.778322 8.171942 8.068872 2.275616 9.218321 9.265132 1.382270 0.000000 10.472493 9.433601 1.467322 7.653246 9.052435 7.396460 6.624541 9.540804 6.242303 5.168988 4.910187 10.152545 7.265719 8.727040 4.297782 3.725030 11.164384 2.453932 2.895093 12.068233 11.655694 0.000000 2.672417 4.639688 6.759189 1.113308 2.170188 2.158035 2.151974 2.828751 2.721394 3.006880 3.226005 2.741181 3.071452 3.407377 4.275948 4.553413 4.037770 5.472176 5.359271 4.657751 3.986802 7.860882 0.000000 3.383510 3.796412 8.104372 2.172301 1.109310 2.762468 2.847949 2.171743 4.207831 4.086941 4.627138 2.107054 3.033359 2.787705 5.190811 5.978415 2.793519 6.770007 6.433955 4.150822 4.375917 9.101068 3.074288 0.000000 3.104465 6.244527 7.034378 2.179390 2.759876 1.104808 3.488418 4.230045 2.181775 3.957251 3.486205 2.644431 4.617540 4.996597 5.374831 4.662754 3.189907 5.913238 6.214053 3.871065 3.804072 8.342592 2.502044 3.030569 0.000000 4.350344 5.683552 6.208306 2.182844 2.837943 1.108490 2.790892 4.229214 2.181087 3.081473 2.840248 3.454704 3.850229 4.510165 4.353826 3.991466 4.016767 5.040124 5.192593 5.108222 5.241485 7.400012 3.081214 2.572414 1.783588 0.000000 4.439636 6.858896 5.264555 2.813160 4.216754 2.167654 3.430285 5.259936 1.110569 3.121758 2.157634 4.521201 4.776288 5.612947 4.355760 2.992674 5.434447 4.278538 4.838123 5.895422 5.343473 6.609165 2.540175 4.742288 2.470313 3.088135 0.000000 5.413992 7.519935 4.886934 3.501439 4.752522 2.190331 3.972157 6.039762 1.105666 3.421736 2.162730 5.097967 5.333611 6.287809 4.571258 2.663652 5.719525 4.054810 4.844228 6.368280 6.180911 6.303605 3.752004 4.887941 2.549326 2.507534 1.773982 0.000000 3.423752 2.593570 9.703891 3.530122 2.210052 4.767976 3.965265 1.103559 6.042842 5.448958 6.310347 2.776120 3.431591 2.153375 6.313129 7.691329 3.588492 8.309786 7.699593 4.517168 4.409715 10.553040 3.837129 2.526196 4.925130 4.937247 6.242519 6.931702 0.000000 2.774705 2.952300 8.843611 2.826510 2.185060 4.276266 3.307638 1.108820 5.246845 4.697518 5.489445 2.773327 3.043077 2.153243 5.600366 6.837639 4.015509 7.473890 6.933375 4.655089 4.039757 9.721301 2.643650 3.088647 4.479762 4.807669 5.183804 6.255950 1.779228 0.000000 6.023338 2.581144 6.411816 3.542434 3.938054 4.633546 2.169656 3.517225 5.041253 2.773735 4.198646 5.418519 1.095135 2.158914 2.669162 5.143006 6.570473 5.081748 4.005832 7.706217 7.394507 6.867478 4.052125 3.984044 5.576879 4.624117 5.502391 5.965974 4.281372 3.972038 0.000000 7.115332 4.537849 4.632226 4.274004 5.222116 4.944341 2.760146 5.165127 4.749330 2.184741 3.444495 6.631494 2.643368 4.017186 1.093752 3.892527 7.803132 3.412593 2.143207 8.880893 8.488338 4.933283 4.663332 5.297160 6.015424 4.962031 5.220075 5.538975 6.072570 5.461846 1.980876 0.000000 7.366321 8.334675 2.554696 4.977304 6.456226 4.164137 4.718079 7.427995 2.731418 3.461207 2.177397 7.138456 5.947422 7.234059 3.894034 1.095197 7.968665 2.160150 3.431443 8.669327 8.314579 4.019143 5.115757 6.609842 4.841864 4.379495 3.074656 2.465440 8.442539 7.570923 6.193489 4.987341 0.000000 3.332084 6.115006 10.204973 4.218576 3.078620 4.165105 5.417353 4.100962 5.652355 6.518650 6.627413 2.205548 5.773286 5.271599 7.780377 7.918134 1.088559 8.972853 8.912849 2.275445 3.328877 11.371626 4.740701 2.793270 3.608272 4.044627 6.002194 5.997667 3.907659 4.684545 6.762704 8.023857 8.256651 0.000000 8.947240 6.988340 2.795034 6.026450 7.250004 6.215395 4.702315 7.453233 5.460364 3.462322 3.939068 8.540844 5.003524 6.430401 2.164614 3.450057 9.655434 2.197493 1.093642 10.672373 10.257836 2.599410 6.320464 7.296042 7.282966 6.204389 5.908805 5.919501 8.414923 7.683540 4.425219 2.452317 4.345020 9.861043 0.000000 3.335011 7.943957 11.723176 5.709925 4.811273 5.630459 7.169974 5.625212 6.842452 8.221666 8.100381 3.341857 7.668704 7.081948 9.589149 9.345318 2.277316 10.556321 10.667523 1.088253 2.207658 13.005074 5.717530 5.069069 4.705183 5.937751 6.776023 7.129995 5.437007 5.697616 8.746460 9.924359 9.500976 2.754896 11.681101 0.000000 2.119727 7.431696 10.902276 5.049946 4.573629 5.345800 6.478057 5.059244 6.205413 7.471238 7.370809 3.272108 7.027831 6.512308 8.788449 8.587102 3.354946 9.744965 9.836288 2.279635 1.086237 12.147985 4.518951 5.372813 4.548984 6.106490 5.730383 6.739478 5.196364 4.593210 8.102684 9.121943 8.779368 4.392152 10.824843 2.789463 0.000000 10.483889 9.226254 2.134090 7.724584 9.125891 7.666367 6.623621 9.457381 6.531040 5.227097 5.146463 10.258912 7.157996 8.587293 4.229758 4.096782 11.362094 2.780706 2.884645 12.231384 11.715690 1.106887 7.825376 9.271999 8.627257 7.780028 6.773481 6.749841 10.485500 9.544722 6.698121 4.728705 4.519580 11.644126 2.393506 13.208772 12.154174 0.000000 11.320473 10.517543 2.049168 8.562859 9.991749 8.187930 7.618260 10.548396 6.947390 6.144656 5.725619 11.029813 8.322279 9.784464 5.361533 4.428635 12.002178 3.326694 3.965996 12.864305 12.454793 1.099481 8.742662 10.038444 9.078494 8.192408 7.274002 6.875971 11.568577 10.713703 7.954690 6.028913 4.480750 12.206322 3.693507 13.771051 12.917653 1.804648 0.000000 10.686229 9.211212 2.133957 7.750544 9.047591 7.521312 6.617950 9.505836 6.528097 5.217539 5.139754 10.230573 7.129683 8.587419 4.222455 4.090869 11.205588 2.776244 2.879860 12.212525 11.894933 1.106870 8.096574 8.976246 8.519854 7.376216 7.044908 6.599344 10.463693 9.797219 6.631231 4.727493 4.513129 11.319940 2.395590 13.147816 12.468333 1.810355 1.804897 0.000000 C19H18O3 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 0 276.20149999999984 AuxInfo=1/0/N:22,20,17,9,19,6,15,21,16,13,8,11,14,18,10,4,7,5,12,2,3,1/CRV:2.3,3.3,5.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,19.3,20.1/rA:40OO1OCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6;s7;s9s10;s1s5;s7;s2s8s13;s10;s11;s12;s3s16;s15s18;s17;s1s20;s3;s4;s5;s6;s6;s9;s9;s8;s8;s13;s15;s16;s17;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5633342 0.1427785 0.1180191 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= 14196 NPrTT= 72906 LenC2= 12109 LenP2D= 38773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.71D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 242 242 243 243 244 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -958.890030887772 -958.906755292240 -0.016724404468 -958.495316828616 0.411438463624 -959.095691105814 -0.600374277198 -959.087822816879 0.007868288935 -959.200592907149 -0.112770090270 -959.211842712537 -0.011249805387 -959.214305794581 -0.002463082044 -959.215350966527 -0.001045171946 -959.215495080805 -0.000144114279 -959.215508926515 -0.000013845710 -959.215682772930 -0.000173846415 -959.215681486667 0.000001286264 -959.215683350474 -0.000001863807 -959.215683399899 -0.000000049425 -959.215683491090 -0.000000091191 -959.215683501248 -0.000000010159 -959.215683501451 -0.000000000203 -959.215683501499 -0.000000000047 -959.215683501519 -0.000000000021 -959.215683502 20 9.545042327049e+02 -5.602333638382e+03 2.004745792932e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 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= 32896 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588940. 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= 32896 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= 1.39D-14 1.00D-09 XBig12= 8.50D+02 2.36D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 2.05D+02 2.64D+00. 120 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 8.81D-01 7.16D-02. 120 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 4.50D-04 2.10D-03. 83 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 6.76D-08 1.58D-05. 10 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 5.78D-12 1.97D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 2.17D-15 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 576 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.497 19.125 229.235 -2.506 -2.331 129.144 569.273 102.106 522.621 -11.566 -11.475 248.905 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4043.500S 2018-04-12T18:46:55.000+02:00 -18.82774 -18.80628 -18.73223 -9.97777 -9.96955 -9.96125 -9.95882 -9.95367 -9.93583 -9.92754 -9.92685 -9.92209 -9.92037 -9.91889 -9.91749 -9.91143 -9.90876 -9.90816 -9.90805 -9.90224 -9.89882 -9.89795 -1.01382 -0.98184 -0.92314 -0.80431 -0.77481 -0.73370 -0.72922 -0.72361 -0.69235 -0.68151 -0.66655 -0.64148 -0.63571 -0.58123 -0.57378 -0.55404 -0.54579 -0.54217 -0.50336 -0.49591 -0.48288 -0.47735 -0.46030 -0.44725 -0.43980 -0.42410 -0.41855 -0.41497 -0.40694 -0.39222 -0.38966 -0.38590 -0.37968 -0.37431 -0.37174 -0.36908 -0.36249 -0.35274 -0.34879 -0.34095 -0.33571 -0.33298 -0.32336 -0.32196 -0.31758 -0.29531 -0.29251 -0.28787 -0.28246 -0.27901 -0.25021 -0.24160 -0.23066 -0.20535 -0.19358 -0.18150 -0.09640 -0.04795 -0.03568 -0.02034 0.02159 0.02736 0.03278 0.06587 0.08039 0.08096 0.08691 0.09632 0.09763 0.11038 0.11506 0.11892 0.11971 0.12595 0.13090 0.13723 0.14013 0.14703 0.15176 0.15310 0.15895 0.16023 0.16253 0.16617 0.16873 0.18417 0.18917 0.19057 0.19885 0.20038 0.20659 0.21101 0.22132 0.22412 0.22626 0.23492 0.24445 0.25126 0.26159 0.27203 0.27245 0.27869 0.28062 0.28643 0.29269 0.29546 0.29984 0.30292 0.31173 0.31814 0.32338 0.32981 0.33675 0.34196 0.34380 0.35087 0.35186 0.35854 0.36094 0.36511 0.37189 0.37466 0.38761 0.38973 0.39646 0.39925 0.40460 0.41277 0.41455 0.42283 0.42674 0.43046 0.43545 0.45354 0.45562 0.46086 0.46662 0.47603 0.49235 0.49786 0.51751 0.52328 0.52595 0.53397 0.55362 0.55678 0.56924 0.58190 0.58475 0.59143 0.59316 0.61491 0.62085 0.62291 0.64542 0.66335 0.67980 0.69448 0.70405 0.71438 0.73520 0.75144 0.76710 0.76949 0.78264 0.80951 0.81463 0.81818 0.82119 0.85719 0.86511 0.87010 0.88902 0.89905 0.90800 0.92611 0.93097 0.94675 0.97068 0.98211 0.99043 1.00717 1.01097 1.02850 1.03363 1.03777 1.05064 1.07676 1.09036 1.11022 1.12373 1.12524 1.13354 1.18922 1.19266 1.19820 1.20326 1.22158 1.23551 1.25287 1.27937 1.32243 1.35091 1.37717 1.41233 1.44537 1.46632 1.47598 1.54810 1.71838 1.77735 1.80898 22.29514 22.41059 22.44852 22.49072 22.50194 22.52455 22.56393 22.58073 22.60440 22.63960 22.64597 22.68167 22.69428 22.70711 22.72104 22.72740 22.73441 22.76292 22.79825 41.53591 41.54559 41.57720 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 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 -0.258069 -0.235782 -0.257442 -0.205162 -0.250384 -0.474530 0.373099 -0.559417 -0.590075 0.117286 0.374240 0.372605 -0.521671 0.141339 -0.351404 -0.562373 -0.445319 0.324228 -0.396332 -0.264521 -0.186312 -0.535216 0.261857 0.259051 0.242033 0.216432 0.228829 0.233806 0.253169 0.250032 0.240737 0.229851 0.260660 0.260718 0.245896 0.252222 0.257351 0.225036 0.248470 0.225061 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O C C C C C C C C C C C C C C C C C C C -0.258069 -0.235782 -0.257442 0.056696 0.008666 -0.016065 0.373099 -0.056216 -0.127439 0.117286 0.374240 0.372605 -0.280934 0.141339 -0.121553 -0.301712 -0.184601 0.324228 -0.150436 -0.012298 0.071038 0.163352 0.00000 -1.21339421e+00 -1.70107543e+00 -1.53662841e-01 3.39496593e+02 1.91253086e+01 2.29235304e+02 -2.50596219e+00 -2.33149381e+00 1.29144106e+02 -18.8871 -10.3820 -0.0009 -0.0008 -0.0005 4.0107 16.0264 39.2164 53.1414 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 12.6539 39.2021 53.1363 58.9323 80.9773 95.6024 124.3911 144.7524 167.0901 186.1688 218.2450 221.9817 239.5094 259.2189 285.8846 302.7412 332.9861 361.0935 383.5066 398.1287 439.0715 467.3907 494.0600 506.5460 534.8178 552.3694 582.3407 592.8958 597.5854 623.4665 652.6287 680.9361 704.5572 719.9567 721.7553 745.0488 805.9106 815.0312 819.1306 825.3814 855.5562 869.6110 874.6964 880.3328 881.6888 891.6328 897.3594 909.8773 950.3458 954.0120 991.4744 1002.3609 1009.0520 1026.1448 1044.4548 1058.9498 1083.8775 1097.2477 1112.3090 1126.4941 1130.5804 1145.8904 1146.3851 1173.5993 1180.9900 1188.7074 1215.2477 1223.0169 1236.9020 1247.3474 1256.3689 1266.1681 1274.7851 1288.1398 1298.8872 1302.7198 1317.6661 1332.1164 1334.5642 1361.0770 1367.7316 1381.5833 1436.1235 1441.2541 1443.2479 1454.0934 1467.5460 1471.4758 1472.8664 1489.3861 1492.1894 1557.4587 1569.3856 1584.5538 1589.2613 1626.8300 2937.3911 2960.1468 2966.1557 2981.8287 2986.9610 2994.3467 3036.0080 3056.8125 3056.9108 3073.5288 3130.4771 3141.6346 3146.7998 3152.3944 3172.3439 3215.9311 3231.0547 3267.2198 4.1183 4.6040 5.0175 5.0665 4.2136 3.3240 4.5616 4.4492 2.9239 4.0654 1.1854 3.7601 3.1365 5.1600 3.4413 4.3726 4.5500 4.1266 4.2728 5.3985 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