Gaussian 09 GINC-KIMIK2023 CBGUSER 000235616 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 296.2341999999998 0 1 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,13,14,11,12,15,16,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:42OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s3;s2s4;s7;s8;s5;s6;s9s11;s10s12;s7;s8;s13;s14;s17s19;s18s20;s1;s2;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6972.inp" -scrdir="/scratch/" chk=000235616.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 000235616 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 9 23 10 24 4 5 9 6 10 7 13 8 14 11 17 12 18 15 16 15 25 16 26 19 27 20 28 29 30 21 31 22 32 21 33 22 34 35 36 37 38 39 40 41 42 1.3728 1.4468 1.3728 1.4468 1.4732 1.4456 1.3842 1.4456 1.3842 1.4187 1.4314 1.4187 1.4314 1.435 1.4281 1.435 1.4281 1.4411 1.4411 1.3631 1.0905 1.3631 1.0905 1.3736 1.0914 1.3736 1.0914 1.09 1.09 1.3737 1.0891 1.3737 1.0891 1.4228 1.0894 1.4228 1.0894 1.0879 1.0879 1.0976 1.0938 1.0943 1.0943 1.0976 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 4 4 5 3 3 6 3 3 7 4 4 8 5 5 11 6 6 12 1 1 3 2 2 4 7 7 15 8 8 16 5 5 19 6 6 20 9 9 11 10 10 12 7 7 21 8 8 22 13 13 21 14 14 22 17 17 19 18 18 20 1 1 1 37 37 38 2 2 2 40 40 41 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 24 5 9 9 6 10 10 7 13 13 8 14 14 11 17 17 12 18 18 3 15 15 4 16 16 15 25 25 16 26 26 19 27 27 20 28 28 11 29 29 12 30 30 21 31 31 22 32 32 21 33 33 22 34 34 19 35 35 20 36 36 37 38 39 38 39 39 40 41 42 41 42 42 120.9305 120.9327 117.888 123.9795 118.1011 117.8883 123.9792 118.1011 120.104 121.5651 118.3296 120.104 121.5652 118.3295 119.5096 119.7503 120.7399 119.5099 119.7502 120.7397 129.9563 108.1241 121.8997 129.9568 108.1238 121.8994 120.5455 118.6359 120.8185 120.5455 118.6369 120.8174 120.8512 118.7156 120.4316 120.8513 118.7146 120.4325 119.831 117.5404 122.6281 119.8308 117.541 122.6278 120.5744 118.6745 120.751 120.5747 118.673 120.7523 120.569 120.6336 118.7973 120.569 120.6349 118.7959 119.9251 121.0471 119.0277 119.9251 121.0486 119.0262 101.3773 110.1181 110.6834 111.1749 111.1016 111.9195 110.6832 101.3779 110.1196 111.0988 111.9202 111.1752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 9 9 9 24 24 10 10 10 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 6 6 3 3 13 13 3 3 7 7 4 4 14 14 4 4 8 8 5 5 17 17 5 5 11 11 6 6 18 18 6 6 12 12 1 1 3 3 2 2 4 4 7 7 25 25 8 8 26 26 5 5 27 27 6 6 28 28 7 7 31 31 8 8 32 32 13 13 33 33 14 14 34 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 23 23 23 10 10 24 24 24 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 13 13 13 13 8 8 8 8 14 14 14 14 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 3 15 37 38 39 4 16 40 41 42 6 10 6 10 7 13 7 13 1 15 1 15 8 14 8 14 2 16 2 16 11 17 11 17 19 27 19 27 12 18 12 18 20 28 20 28 15 25 15 25 21 31 21 31 16 26 16 26 22 32 22 32 11 29 11 29 12 30 12 30 9 29 9 29 10 30 10 30 21 33 21 33 22 34 22 34 19 35 19 35 20 36 20 36 17 35 17 35 18 36 18 36 -6.6387 174.9932 -174.5924 67.6256 -56.6549 -6.6355 174.9963 -56.658 -174.5926 67.6242 -85.553 92.3667 92.3657 -89.7146 179.1842 -1.2381 1.1406 -179.2816 2.8891 -178.9378 -179.1963 -1.0232 179.1868 -1.2345 1.1423 -179.2789 2.8856 -178.9411 -179.1988 -1.0256 -0.6839 179.4614 179.7248 -0.1299 -179.4858 0.9697 0.0992 -179.4453 -0.6828 179.464 179.725 -0.1282 -179.4887 0.9659 0.0972 -179.4481 0.083 -179.7544 179.9363 0.0989 0.0234 179.9617 -179.8295 0.1089 0.0794 -179.759 179.9311 0.0927 0.0229 179.9616 -179.8285 0.1102 178.9685 -1.274 0.4419 -179.8006 178.9685 -1.2742 0.4418 -179.801 0.0526 -179.6921 179.8865 0.1418 0.0557 -179.6887 179.8906 0.1462 0.0388 -179.8482 179.5755 -0.3114 0.0398 -179.8473 179.5773 -0.3098 0.1162 179.9803 -179.8208 0.0432 0.1157 179.9802 -179.8217 0.0427 -0.1487 179.9845 179.7404 -0.1264 -0.1483 179.9845 179.7408 -0.1264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 252 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 14778 LenP2D= 47731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.09D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00177 0.01118 0.01299 0.01539 0.01607 0.01659 0.01670 0.01715 0.01728 0.01755 0.01807 0.01857 0.01921 0.01933 0.01949 0.01962 0.01985 0.01997 0.02022 0.02070 0.02080 0.02081 0.02106 0.02111 0.02145 0.02169 0.02191 0.02204 0.02226 0.02257 0.02266 0.02475 0.02624 0.04354 0.09884 0.09982 0.10659 0.10755 0.12593 0.15670 0.15887 0.15986 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16007 0.16016 0.16052 0.16121 0.16196 0.16699 0.17142 0.21856 0.21991 0.22027 0.22393 0.22526 0.22703 0.24086 0.24237 0.24358 0.24477 0.24721 0.24932 0.24996 0.25285 0.25500 0.26882 0.31221 0.33930 0.33957 0.34099 0.34331 0.34473 0.34549 0.34655 0.34729 0.34752 0.34773 0.34817 0.34863 0.34879 0.34889 0.34912 0.34995 0.35060 0.35135 0.35737 0.36077 0.36819 0.37679 0.38112 0.38369 0.38915 0.39033 0.39220 0.39242 0.39338 0.40544 0.41200 0.41844 0.41965 0.42734 0.43022 0.44896 0.48316 0.48337 0.48864 0.49678 0.50183 0.50778 0.51042 0.51718 0.72438 0.90237 RFO step: Lambda=-5.26825003D-08. 1 2 0.00070771 0.00000095 0.00000038 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 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 2.64748 2.78102 2.66021 2.78689 2.84646 2.74980 2.66854 2.74705 2.66366 2.73622 2.71409 2.73910 2.71377 2.71139 2.70576 2.71057 2.70689 2.72072 2.71310 2.61883 2.07156 2.62294 2.07162 2.64252 2.06861 2.64123 2.06772 2.06740 2.06744 2.64036 2.07278 2.63944 2.07264 2.69994 2.07069 2.70100 2.07053 2.06990 2.07003 2.08085 2.08628 2.08328 2.08595 2.08112 2.08368 2.15417 2.12589 2.06102 2.16128 2.05831 2.06322 2.16026 2.05967 2.10933 2.11941 2.05443 2.10341 2.12227 2.05729 2.07105 2.09264 2.11949 2.07421 2.09042 2.11853 2.24768 1.92593 2.10948 2.21579 1.94790 2.11659 2.10242 2.08230 2.09846 2.10256 2.08143 2.09918 2.11684 2.07563 2.09067 2.11485 2.07515 2.09319 2.11561 2.03915 2.12842 2.10948 2.04453 2.12917 2.11102 2.07046 2.10171 2.11017 2.07099 2.10202 2.10591 2.08991 2.08736 2.10615 2.09017 2.08687 2.08551 2.10339 2.09427 2.08745 2.10259 2.09314 1.81453 1.94008 1.94870 1.91824 1.91765 1.92202 1.93832 1.82114 1.95108 1.92086 1.91156 1.91931 0.20667 -2.95050 3.05356 0.99067 -1.16318 -0.59797 2.62540 -0.77334 -2.84225 1.36740 -1.44868 1.68314 1.61414 -1.53723 3.08804 -0.05972 0.02050 -3.12726 0.04641 -3.07816 3.10935 -0.01522 -3.12596 -0.00719 0.02483 -3.13958 0.06483 3.11745 -3.08652 -0.03389 -0.01384 3.13104 3.13370 -0.00460 -3.13340 0.01897 0.00221 -3.12860 -0.00303 3.13051 -3.12264 0.01090 -3.12736 0.01515 -0.00801 3.13451 0.00156 -3.13885 3.13982 -0.00060 0.00269 -3.14048 -3.13552 0.00449 -0.01048 3.13743 3.13930 0.00402 -0.00632 3.13805 3.12701 -0.01180 -3.12403 0.01781 0.00341 -3.13794 3.08642 -0.05895 0.02127 -3.12410 0.00371 -3.13814 -3.13907 0.00226 0.00185 -3.13578 3.13706 -0.00058 0.00218 -3.13575 3.13290 -0.00503 0.00033 -3.14084 3.14099 -0.00018 0.00174 3.13973 -3.13825 -0.00026 -0.00153 -3.14056 3.13724 -0.00179 -0.00421 3.14097 3.13373 -0.00428 0.00460 -3.13954 -3.13741 0.00164 0.00001 -0.00001 -0.00003 -0.00004 0.00005 0.00001 0.00004 0.00004 -0.00003 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 0.00001 0.00001 0.00002 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00005 -0.00004 -0.00003 0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00006 -0.00005 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 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0.00000 -0.00004 0.00004 0.00000 0.00004 0.00002 0.00000 -0.00002 0.00014 0.00012 0.00013 0.00010 -0.00007 -0.00002 -0.00005 0.00000 0.00003 0.00001 0.00007 0.00005 -0.00001 0.00001 -0.00005 -0.00003 -0.00031 -0.00018 -0.00025 -0.00012 0.00008 0.00004 0.00000 -0.00004 0.00005 -0.00009 0.00008 -0.00006 -0.00003 0.00002 -0.00001 0.00004 -0.00002 -0.00007 0.00008 0.00004 0.00002 -0.00001 0.00003 0.00000 0.00003 0.00007 -0.00002 0.00002 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00002 0.00006 0.00002 -0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00004 -0.00002 -0.00004 0.00010 0.00003 0.00005 0.00004 -0.00003 0.00007 -0.00001 0.00008 -0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00004 0.00001 0.00001 0.00002 0.00001 0.00006 0.00000 0.00006 0.00000 0.00001 0.00001 0.00006 0.00001 0.00005 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00004 0.00001 0.00003 0.00011 -0.00024 -0.00003 0.00005 -0.00002 0.00003 -0.00003 -0.00001 0.00003 0.00000 -0.00003 -0.00003 0.00005 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00011 -0.00009 -0.00002 -0.00016 0.00012 0.00005 0.00000 0.00004 -0.00003 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00005 0.00001 0.00004 -0.00004 0.00004 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00002 -0.00005 0.00003 -0.00001 -0.00003 0.00004 -0.00002 -0.00002 0.00004 -0.00004 0.00008 0.00004 -0.00007 0.00002 -0.00003 -0.00003 0.00002 0.00003 0.00002 -0.00007 0.00004 -0.00220 -0.00199 0.00233 0.00240 0.00235 -0.00104 -0.00120 0.00076 0.00075 0.00068 0.00033 0.00040 0.00031 0.00038 -0.00016 -0.00030 -0.00014 -0.00028 0.00047 0.00025 0.00045 0.00023 0.00010 0.00005 0.00003 -0.00002 -0.00034 -0.00017 -0.00027 -0.00010 -0.00001 -0.00004 0.00012 0.00009 0.00010 0.00003 -0.00003 -0.00011 0.00003 -0.00004 0.00008 0.00001 0.00006 0.00006 0.00000 0.00001 0.00009 0.00004 0.00012 0.00007 -0.00010 -0.00003 -0.00013 -0.00006 -0.00003 -0.00003 0.00004 0.00005 -0.00003 0.00002 -0.00010 -0.00006 -0.00034 -0.00024 -0.00016 -0.00005 0.00023 0.00015 0.00010 0.00002 0.00000 -0.00011 0.00005 -0.00006 -0.00003 0.00005 -0.00004 0.00005 -0.00003 -0.00005 0.00005 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00005 -0.00004 -0.00002 0.00003 0.00002 -0.00002 -0.00003 0.00003 0.00001 0.00005 0.00003 -0.00002 -0.00001 -0.00001 0.00000 2.64747 2.78097 2.66019 2.78685 2.84656 2.74983 2.66859 2.74710 2.66363 2.73630 2.71408 2.73918 2.71374 2.71139 2.70574 2.71058 2.70687 2.72072 2.71306 2.61885 2.07157 2.62296 2.07162 2.64258 2.06861 2.64129 2.06772 2.06741 2.06746 2.64041 2.07279 2.63949 2.07266 2.69992 2.07070 2.70098 2.07054 2.06992 2.07004 2.08083 2.08628 2.08331 2.08599 2.08113 2.08371 2.15429 2.12566 2.06098 2.16133 2.05829 2.06325 2.16023 2.05966 2.10936 2.11941 2.05440 2.10338 2.12232 2.05727 2.07102 2.09265 2.11951 2.07421 2.09043 2.11852 2.24779 1.92584 2.10946 2.21563 1.94802 2.11664 2.10242 2.08234 2.09843 2.10257 2.08146 2.09914 2.11686 2.07566 2.09062 2.11486 2.07518 2.09314 2.11566 2.03913 2.12840 2.10947 2.04454 2.12917 2.11103 2.07047 2.10168 2.11017 2.07100 2.10201 2.10592 2.08987 2.08739 2.10616 2.09012 2.08691 2.08550 2.10336 2.09431 2.08743 2.10257 2.09318 1.81448 1.94016 1.94874 1.91816 1.91767 1.92199 1.93830 1.82116 1.95111 1.92087 1.91149 1.91934 0.20448 -2.95250 3.05588 0.99307 -1.16083 -0.59901 2.62420 -0.77258 -2.84151 1.36808 -1.44835 1.68354 1.61445 -1.53685 3.08788 -0.06002 0.02036 -3.12755 0.04688 -3.07791 3.10979 -0.01500 -3.12586 -0.00714 0.02486 -3.13960 0.06449 3.11728 -3.08678 -0.03399 -0.01385 3.13100 3.13383 -0.00451 -3.13330 0.01900 0.00218 -3.12871 -0.00300 3.13047 -3.12255 0.01091 -3.12731 0.01522 -0.00800 3.13452 0.00165 -3.13882 3.13993 -0.00053 0.00259 -3.14051 -3.13565 0.00444 -0.01051 3.13741 3.13934 0.00408 -0.00635 3.13807 3.12691 -0.01186 -3.12437 0.01757 0.00325 -3.13799 3.08665 -0.05879 0.02137 -3.12408 0.00371 -3.13825 -3.13902 0.00220 0.00182 -3.13573 3.13702 -0.00053 0.00215 -3.13580 3.13295 -0.00500 0.00033 -3.14085 3.14099 -0.00020 0.00177 3.13978 -3.13829 -0.00028 -0.00149 -3.14054 3.13722 -0.00182 -0.00418 3.14098 3.13378 -0.00425 0.00458 -3.13955 -3.13742 0.00163 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000012 0.003049 0.000708 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.176800e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 9 23 10 24 4 5 9 6 10 7 13 8 14 11 17 12 18 15 16 15 25 16 26 19 27 20 28 29 30 21 31 22 32 21 33 22 34 35 36 37 38 39 40 41 42 1.401 1.4717 1.4077 1.4748 1.5063 1.4551 1.4121 1.4537 1.4095 1.4479 1.4362 1.4495 1.4361 1.4348 1.4318 1.4344 1.4324 1.4397 1.4357 1.3858 1.0962 1.388 1.0963 1.3984 1.0947 1.3977 1.0942 1.094 1.094 1.3972 1.0969 1.3967 1.0968 1.4287 1.0958 1.4293 1.0957 1.0953 1.0954 1.1011 1.104 1.1024 1.1038 1.1013 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 4 4 5 3 3 6 3 3 7 4 4 8 5 5 11 6 6 12 1 1 3 2 2 4 7 7 15 8 8 16 5 5 19 6 6 20 9 9 11 10 10 12 7 7 21 8 8 22 13 13 21 14 14 22 17 17 19 18 18 20 1 1 1 37 37 38 2 2 2 40 40 41 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 24 5 9 9 6 10 10 7 13 13 8 14 14 11 17 17 12 18 18 3 15 15 4 16 16 15 25 25 16 26 26 19 27 27 20 28 28 11 29 29 12 30 30 21 31 31 22 32 32 21 33 33 22 34 34 19 35 35 20 36 36 37 38 39 38 39 39 40 41 42 41 42 42 123.4251 121.8047 118.0876 123.8321 117.9328 118.2137 123.7735 118.0105 120.8557 121.4333 117.7101 120.5163 121.5972 117.8741 118.6625 119.8995 121.4378 118.8437 119.7721 121.3825 128.7823 110.3476 120.8641 126.9556 111.6063 121.2716 120.4601 119.307 120.2329 120.4676 119.257 120.2744 121.2862 118.9246 119.7863 121.1721 118.8971 119.9308 121.2158 116.8346 121.9496 120.8646 117.1428 121.9923 120.9525 118.6284 120.419 120.9036 118.6592 120.4371 120.6598 119.743 119.5968 120.6732 119.7578 119.569 119.4912 120.5156 119.9929 119.6021 120.4697 119.9281 103.9649 111.1583 111.6523 109.9069 109.8733 110.1235 111.0578 104.3436 111.7885 110.057 109.5245 109.9681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 9 9 9 24 24 10 10 10 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 6 6 3 3 13 13 3 3 7 7 4 4 14 14 4 4 8 8 5 5 17 17 5 5 11 11 6 6 18 18 6 6 12 12 1 1 3 3 2 2 4 4 7 7 25 25 8 8 26 26 5 5 27 27 6 6 28 28 7 7 31 31 8 8 32 32 13 13 33 33 14 14 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 23 23 23 10 10 24 24 24 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 13 13 13 13 8 8 8 8 14 14 14 14 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 3 15 37 38 39 4 16 40 41 42 6 10 6 10 7 13 7 13 1 15 1 15 8 14 8 14 2 16 2 16 11 17 11 17 19 27 19 27 12 18 12 18 20 28 20 28 15 25 15 25 21 31 21 31 16 26 16 26 22 32 22 32 11 29 11 29 12 30 12 30 9 29 9 29 10 30 10 30 21 33 21 33 22 34 22 34 19 35 19 35 20 36 20 36 17 35 17 35 18 36 18 11.8415 -169.0513 174.956 56.761 -66.6451 -34.261 150.4244 -44.3091 -162.8492 78.3465 -83.0034 96.4366 92.4834 -88.0766 176.9317 -3.4218 1.1745 -179.179 2.6593 -176.3654 178.1526 -0.8721 -179.1046 -0.4119 1.4227 -179.8846 3.7146 178.6169 -176.8443 -1.942 -0.7928 179.3955 179.5479 -0.2638 -179.5306 1.087 0.1266 -179.2557 -0.1736 179.3651 -178.914 0.6248 -179.1847 0.8681 -0.4587 179.5941 0.0896 -179.843 179.8983 -0.0342 0.1542 -179.9362 -179.6522 0.2574 -0.6004 179.7616 179.8686 0.2306 -0.3622 179.797 179.1645 -0.6763 -178.9938 1.0204 0.1954 -179.7904 176.8389 -3.3774 1.2188 -178.9975 0.2127 -179.8022 -179.8554 0.1297 0.1059 -179.6672 179.7402 -0.033 0.1251 -179.6651 179.5022 -0.288 0.0187 -179.9572 179.9654 -0.0105 0.0997 179.8931 -179.8083 -0.0149 -0.0875 -179.9407 179.7505 -0.1028 -0.2411 179.9644 179.5494 -0.2451 0.2636 -179.8823 -179.7604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 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6.321374 4.098257 8.194350 1.096866 8.875183 3.442082 7.369832 2.169622 8.598939 7.432833 5.914807 2.488377 9.737649 5.021111 5.413746 4.826530 8.917262 0.000000 6.863954 6.253168 6.006789 4.699608 6.699680 3.479023 8.022144 2.182150 6.835840 4.913647 8.636007 2.718093 6.401694 3.929051 8.122026 4.100256 8.891877 1.096796 7.457139 3.443269 8.655467 2.169318 6.097158 7.385799 9.675364 2.486457 5.525999 5.023224 8.815888 4.828618 9.903158 0.000000 7.199092 5.857121 4.682683 4.931455 3.459993 5.238121 3.932790 6.024155 5.901610 5.445092 5.367478 6.460829 2.162514 5.333785 6.176535 6.202887 3.430470 6.754678 1.095763 6.140124 2.188257 6.811877 7.688965 5.313197 5.989064 7.265699 2.485778 5.115081 7.258614 6.836788 4.344871 7.520513 0.000000 5.770886 7.186515 4.937408 4.682490 5.220978 3.458362 5.945527 3.934149 5.407275 5.898208 6.337331 5.368347 5.345166 2.161986 6.094204 6.179994 6.666428 3.431163 6.125157 1.095676 6.754183 2.188384 5.941732 7.682653 7.111271 5.988375 5.165145 2.487450 6.704481 7.262046 7.405074 4.345028 6.529130 0.000000 7.612198 7.180174 5.423178 6.274871 3.968081 6.756767 3.457002 7.859764 6.211541 6.993473 4.666984 8.440399 3.444118 6.538576 5.886914 8.058224 2.169384 8.610629 2.192200 7.422557 1.095347 8.424064 8.503818 6.251021 4.829135 9.369636 4.344606 5.913842 6.829430 8.725709 2.508770 9.517553 2.517500 7.544812 0.000000 7.079992 7.609104 6.276575 5.419084 6.762672 3.965488 7.815390 3.456516 6.941476 6.203943 8.343778 4.665541 6.589022 3.443638 7.955803 5.887916 8.571699 2.168514 7.463562 2.192057 8.424361 1.095412 6.725980 8.470742 9.247792 4.826143 6.002405 4.344948 8.591978 6.830429 9.453514 2.507824 7.610366 2.516508 9.210717 0.000000 2.039704 4.471198 4.148793 4.073370 5.568192 4.577525 6.214251 5.166422 3.360652 4.261464 5.668077 5.280601 6.619784 5.078635 4.342630 4.870642 7.644090 6.088457 7.946129 5.993110 8.404786 6.457670 1.101136 5.146129 6.487731 6.040801 6.528363 5.077119 4.239546 5.372506 8.260641 6.757259 8.773207 6.618256 9.493503 7.346733 0.000000 2.134824 2.671597 3.147151 2.858050 4.533715 3.774314 5.401435 4.367154 2.843755 2.661869 5.185599 4.198918 5.400313 4.669274 4.079466 3.433250 6.769277 5.586493 6.741766 5.797678 7.345796 6.201289 1.104012 3.453503 6.136715 5.054354 5.211052 4.746669 4.357920 3.859203 7.514181 6.249975 7.490236 6.600054 8.428790 7.215639 1.805324 0.000000 2.139701 3.808609 3.147767 2.646929 4.578250 2.836282 5.518842 3.396820 2.913833 3.072864 5.345751 3.719766 5.398272 3.433690 4.230077 3.578437 6.894525 4.322958 6.771440 4.331475 7.432768 4.724148 1.102422 4.682629 6.324541 4.557472 5.140613 3.668082 4.530430 4.340128 7.670842 5.060463 7.492845 5.086137 8.523872 5.667511 1.803650 1.808768 0.000000 4.777385 2.136167 2.979222 3.125472 2.888243 4.435309 3.753917 5.225275 3.881110 2.749166 4.502462 4.976432 2.894062 5.346498 4.551418 3.890308 4.432187 6.580939 3.727778 6.649632 4.429891 7.192624 4.938278 1.103837 5.382487 5.900727 2.896857 5.224192 5.448135 4.157105 5.319442 7.294787 4.264183 7.424495 5.314432 8.265264 5.917735 4.263406 5.202897 0.000000 5.068945 2.047546 4.105852 4.152454 4.410102 5.552659 5.102179 6.173859 4.575294 3.347625 5.471914 5.616426 4.671218 6.615743 5.239377 4.293303 5.885256 7.600024 5.505801 7.930557 6.068748 8.370495 5.002797 1.101280 6.265227 6.426794 4.614320 6.540906 5.886671 4.180624 6.623041 8.206352 6.029533 8.765611 6.912572 9.455805 5.772449 4.076109 5.517579 1.806956 0.000000 3.488927 2.144272 2.639825 3.190952 3.091922 4.638033 3.647903 5.597088 2.850646 2.979982 3.787705 5.434130 3.840401 5.444167 3.437460 4.311145 4.690693 6.976438 4.823029 6.826419 5.194632 7.503378 3.806364 1.102638 4.635599 6.420335 4.044334 5.165135 4.105350 4.612465 5.390453 7.761128 5.609893 7.541202 6.163119 8.597185 4.632371 3.151593 4.403318 1.802172 1.804993 0.000000 0.3375250 0.2121088 0.1907321 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= 270 271 271 271 272 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 14728 LenP2D= 47343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.15D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 269 269 269 269 269 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -997.938299047182 -998.047359177613 -0.109060130432 -998.189789403900 -0.142430226286 -997.861244292684 0.328545111215 -998.204944436938 -0.343700144254 -998.240369157311 -0.035424720372 -998.240585480993 -0.000216323682 -998.240615695582 -0.000030214590 -998.240620083820 -0.000004388237 -998.240363624434 0.000256459386 -998.240364298601 -0.000000674167 -998.240364057280 0.000000241321 -998.240364374303 -0.000000317023 -998.240364382121 -0.000000007818 -998.240364382932 -0.000000000812 -998.240364383187 -0.000000000255 -998.240364383188 -0.000000000001 -998.240364383 17 9.943590036973e+02 -6.348491288638e+03 2.343384749047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.98428460e-03 -3.09337829e-02 2.95231591e-03 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002152305 -0.007548211 -0.004547728 -0.003302906 -0.006429701 0.005862599 -0.005228332 0.006717935 0.002935080 0.006018860 0.005555210 -0.004252682 0.010275374 -0.000010955 0.002106050 -0.010185565 0.000790846 -0.002084763 -0.015774103 0.001898257 -0.006732929 0.015923122 0.001222950 0.006371738 -0.023032770 -0.001793853 -0.014821452 0.022934852 -0.001949775 0.015179632 -0.011992792 0.011941047 0.004560410 0.013334755 0.009255897 -0.006479470 0.013214079 -0.011697451 -0.003069452 -0.014555167 -0.009183097 0.004998001 0.008353324 -0.004307346 -0.000037781 -0.008825618 -0.003168241 0.000709316 -0.003620604 -0.010217507 -0.010413496 0.002445732 -0.008488144 0.012315708 -0.008997940 0.012460961 0.006293403 0.010396043 0.009810663 -0.008394418 0.001146456 0.012371668 0.011119281 0.000273653 0.010136457 -0.013286805 0.002307405 -0.010363825 -0.007905050 -0.003487177 -0.008291609 0.009692606 -0.003681096 0.000188418 -0.001640468 0.003689744 0.000019106 0.001624480 0.001730546 -0.000063958 0.001071647 -0.001731347 0.000027607 -0.001044330 0.000307557 -0.001922716 -0.001286696 -0.000523232 -0.001614646 0.001618588 -0.004640320 0.000161452 -0.002182111 0.004642390 -0.000029050 0.002164842 0.002014306 0.002460475 0.003007875 -0.001719035 0.002083251 -0.003454811 -0.003956537 0.003475249 0.000954572 0.004347955 0.002710592 -0.001551636 0.007743182 -0.002563440 0.001317768 0.005991516 -0.002479890 0.003996805 0.005885757 0.001120072 0.000351011 -0.005609322 0.001789577 -0.000632679 -0.008023788 -0.001768340 -0.000902166 -0.006241264 -0.002305936 -0.003530488 0.023032770 0.007198186 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -998.253704045752 -998.253736724018 -0.000032678266 -998.253736055902 0.000000668116 -998.253736982455 -0.000000926553 -998.253737041033 -0.000000058579 -998.253737064653 -0.000000023619 -998.253737065845 -0.000000001193 -998.253737065885 -0.000000000040 -998.253737065860 0.000000000025 -998.253737066 9 9.931560561388e+02 -6.293141837352e+03 2.316510211105e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13230 0.85940 0.94253 0.89537 1.08253 1.14521 1.20753 0.25314 0.33794 0.41460 1.13230 0.85940 0.93945 0.90888 1.00131 1.16202 1.27009 0.18596 0.39319 0.44062 1.17425 0.81377 0.73372 0.46347 0.88285 0.86875 0.87016 -0.07222 0.12102 0.09035 1.17426 0.81374 0.73561 0.47001 0.88834 0.87310 0.85690 -0.09333 0.10747 0.09549 1.17436 0.81366 0.74888 0.49198 0.88923 0.85678 0.85178 -0.15217 0.02991 0.07547 1.17436 0.81366 0.74888 0.49820 0.89573 0.84296 0.85909 -0.17997 0.08013 0.05051 1.17433 0.81379 0.75094 0.46348 0.89424 0.86582 0.85506 -0.25433 0.03812 0.00548 1.17433 0.81378 0.75116 0.46569 0.90340 0.85037 0.85980 -0.28595 0.06843 0.00996 1.17446 0.81378 0.76751 0.38568 0.86521 0.79572 0.86292 -0.01429 0.11324 0.06924 1.17445 0.81379 0.76651 0.39004 0.86514 0.79757 0.86344 -0.03318 0.11257 0.09387 1.17438 0.81395 0.75059 0.58211 0.91794 0.85261 0.84482 0.19390 0.17608 0.15788 1.17438 0.81395 0.75069 0.58402 0.92989 0.83675 0.84782 0.19331 0.18658 0.15006 1.17436 0.81393 0.75141 0.55744 0.92494 0.85328 0.84263 0.18538 0.10699 0.17994 1.17436 0.81392 0.75246 0.56081 0.93852 0.83068 0.84932 0.17411 0.12881 0.14490 1.17436 0.81402 0.74887 0.56789 0.87968 0.87832 0.86541 0.09700 0.15991 0.20527 1.17436 0.81401 0.74877 0.56583 0.89332 0.86090 0.86968 0.06832 0.19538 0.20006 1.17438 0.81396 0.75155 0.56551 0.90815 0.85172 0.85253 0.18047 0.15495 0.19664 1.17438 0.81397 0.75151 0.56275 0.91757 0.83667 0.85892 0.17097 0.17622 0.18685 1.17441 0.81410 0.75361 0.53804 0.89219 0.86155 0.85157 0.01351 0.16782 0.20027 1.17441 0.81410 0.75394 0.53612 0.90150 0.84184 0.86197 -0.00784 0.19177 0.19574 1.17440 0.81414 0.75209 0.54240 0.89757 0.86548 0.84613 0.07570 0.17193 0.11572 1.17440 0.81414 0.75251 0.54247 0.90955 0.84457 0.85401 0.07223 0.17809 0.11169 1.17435 0.81423 0.74726 0.70545 0.75589 0.92516 0.95219 0.09424 0.18229 0.18444 1.17436 0.81423 0.74688 0.70714 0.68196 0.97775 0.97016 0.05897 0.20195 0.19782 0.51534 0.24467 0.51533 0.24399 0.51506 0.22018 0.51467 0.22396 0.51129 0.23382 0.51150 0.23319 0.51622 0.24342 0.51623 0.24338 0.51624 0.25639 0.51610 0.25642 0.51610 0.25554 0.51610 0.25559 0.51392 0.25598 0.51235 0.23458 0.51257 0.23719 0.51272 0.23831 0.51377 0.25513 0.51313 0.24167 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.270547 -0.293217 0.053873 0.078406 0.220115 0.216449 0.393066 0.389037 0.166523 0.155790 -0.464250 -0.467429 -0.390282 -0.367899 -0.390724 -0.390618 -0.449858 -0.449812 -0.267059 -0.263551 -0.255561 -0.253678 -0.535499 -0.531223 0.239986 0.240683 0.264762 0.261367 0.254893 0.255318 0.240362 0.240383 0.227371 0.227476 0.228367 0.228311 0.230098 0.253062 0.250237 0.248970 0.231099 0.245202 0.00000 -3.86888561e-02 8.98132127e-02 2.43390927e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0983 0.2283 0.6186 0.6667 -122.5051 -136.1174 -137.0689 -0.8376 0.6981 -0.7900 9.3920 -4.2203 -5.1717 -0.8376 0.6981 -0.7900 23.5198 19.6729 -24.2739 4.9853 27.2750 -13.4057 2.0325 16.0972 -12.5920 -9.8327 -4473.8510 -2453.0848 -1784.6454 69.9602 156.5335 46.2432 72.3549 8.1041 4.7403 -1146.0346 -1063.9795 -647.6977 -13.4811 -99.6338 42.6888 0 -998.2537371 6.737E-9 1.509E-5 6.9827385,-3.1376796,-3.8450589,-0.6227537,0.5190198,-0.5873607 C01 [X(C22H18O2)] -0.0386889 0.0898132 0.2433909 @ -0.000010049 -0.000014608 -0.000001305 -0.000024235 0.000007879 -0.000011497 -0.000021337 -0.000005740 -0.000004467 0.000002259 -0.000042492 0.000064989 -0.000008797 -0.000005198 0.000007776 0.000003680 0.000032948 -0.000033874 -0.000012505 0.000011332 0.000007041 0.000003149 0.000020655 -0.000013491 0.000008698 -0.000009510 -0.000021105 0.000016620 0.000007883 -0.000007675 -0.000005365 -0.000004559 0.000008418 -0.000001564 -0.000016528 0.000001735 0.000024736 -0.000020385 0.000000427 -0.000028231 -0.000021073 0.000023669 0.000007037 0.000023786 -0.000007883 0.000015236 0.000008978 -0.000011388 -0.000001855 -0.000020895 -0.000009954 0.000003079 -0.000017907 0.000022952 -0.000017111 0.000008320 0.000012929 0.000026794 0.000017145 0.000000493 0.000008420 0.000005964 0.000026407 -0.000013794 0.000021492 -0.000023639 -0.000025763 -0.000004961 -0.000011091 0.000054946 -0.000016531 -0.000001033 -0.000004253 0.000001958 -0.000000773 0.000004611 0.000000128 -0.000002504 0.000001362 -0.000005577 0.000005484 -0.000001503 0.000010408 -0.000001176 0.000002124 -0.000002633 -0.000005277 -0.000004232 -0.000011256 -0.000001329 -0.000006903 -0.000000402 0.000007710 0.000004319 0.000002030 -0.000000480 0.000001405 -0.000004124 0.000013931 -0.000008766 0.000010314 -0.000000510 -0.000005443 -0.000001702 0.000015477 0.000000547 0.000010146 -0.000001561 -0.000008874 0.000007479 -0.000008901 0.000014925 -0.000009010 -0.000018403 0.000007947 0.000021891 -0.000002700 -0.000002016 0.000009721 -0.000003219 0.000009540 -0.000008000 0.000000055 -0.000008839 0.000002637 -0.000014258 296.2341999999998 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,13,14,11,12,15,16,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:42OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s3;s2s4;s7;s8;s5;s6;s9s11;s10s12;s7;s8;s13;s14;s17s19;s18s20;s1;s2;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000235616 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C22H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.2341999999998 0 1 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,13,14,11,12,15,16,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:42OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s3;s2s4;s7;s8;s5;s6;s9s11;s10s12;s7;s8;s13;s14;s17s19;s18s20;s1;s2;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8390.inp" -scrdir="/scratch/" chk=000235616-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 000235616 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000120 0.000034 0.076306 0.018869 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.762983e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1985.2218411212 276 648 276 83 83 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,13,14,11,12,15,16,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:42OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s3;s2s4;s7;s8;s5;s6;s9s11;s10s12;s7;s8;s13;s14;s17s19;s18s20;s1;s2;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.041402 0.000000 2.536776 3.096792 0.000000 3.132812 2.520784 1.506283 0.000000 3.805342 3.887994 1.455130 2.539728 0.000000 3.861724 3.798778 2.540164 1.453678 3.342875 0.000000 4.243640 5.003309 2.524909 3.880747 1.447947 4.645344 0.000000 4.950231 4.246362 3.880199 2.520714 4.668416 1.449468 6.031294 0.000000 1.400984 3.753637 1.412132 2.575180 2.456956 3.467846 2.859359 4.781925 0.000000 3.797833 1.407723 2.572219 1.409547 3.494075 2.454504 4.822460 2.851837 3.481215 0.000000 3.638664 5.407753 2.882522 4.386429 2.479553 5.191723 1.434807 6.623542 2.462008 5.336558 0.000000 5.362437 3.654413 4.385067 2.879601 5.235149 2.482815 6.657160 1.434373 5.295761 2.456100 7.260795 0.000000 5.047545 4.148961 2.521897 2.916154 1.436234 3.468421 2.468467 4.536961 3.785184 3.643928 3.777001 5.034743 0.000000 4.099583 5.034787 2.920080 2.522499 3.448769 1.436063 4.475236 2.471758 3.615314 3.783500 4.946487 3.780415 3.691400 0.000000 2.332023 4.889728 2.480515 3.887887 2.832860 4.719622 2.448505 6.104695 1.439741 4.800236 1.385828 6.691621 4.268177 4.587472 0.000000 4.881746 2.351888 3.885706 2.479732 4.765867 2.838390 6.156216 2.450093 4.774063 1.435709 6.722722 1.388001 4.665226 4.273512 6.150367 0.000000 5.674292 6.044189 3.828635 5.031155 2.492707 5.689367 1.431828 7.006586 4.291078 5.902032 2.500367 7.641231 2.829699 5.435612 3.762485 7.170111 0.000000 5.966323 5.677881 5.032268 3.825154 5.709979 2.492937 6.993337 1.432425 5.854133 4.284160 7.584302 2.499832 5.501713 2.832297 7.096690 3.764385 7.884284 0.000000 6.267014 5.344649 3.804052 4.313835 2.470655 4.762881 2.837047 5.760894 4.927461 4.972145 4.271743 6.270377 1.398361 4.795627 5.106382 5.929888 2.441111 6.589619 0.000000 5.264885 6.256537 4.317342 3.802300 4.752268 2.468527 5.698447 2.838488 4.931673 4.922809 6.167006 4.272696 4.815960 1.397678 5.832836 5.109521 6.524059 2.442551 5.757493 0.000000 6.540054 6.195111 4.327887 5.212041 2.872793 5.747053 2.461756 6.903355 5.140897 5.972464 3.777727 7.487939 2.456492 5.578118 4.910242 7.084974 1.397217 7.720464 1.428748 6.558440 0.000000 6.105808 6.535799 5.213408 4.323723 5.752363 2.870147 6.862846 2.461261 5.923732 5.133370 7.400840 3.776446 5.624853 2.456551 6.991839 4.911320 7.685479 1.396730 6.595026 1.429305 7.578069 0.000000 1.471650 3.579841 3.108038 2.981018 4.549714 3.597813 5.320644 4.308967 2.529809 3.250084 4.958903 4.465690 5.542364 4.201121 3.734011 4.004386 6.737172 5.354914 6.884493 5.245901 7.410246 5.759319 0.000000 4.234421 1.474759 3.018387 3.114691 3.380171 4.535747 4.201834 5.284403 3.611414 2.518901 4.631806 4.913872 3.725686 5.539409 4.381093 3.691387 5.101032 6.698352 4.704226 6.870820 5.320659 7.379868 4.258461 0.000000 4.488441 6.407610 3.978713 5.482529 3.473328 6.255101 2.190928 7.694618 3.456749 6.414541 1.096220 8.355960 4.655855 5.908991 2.156866 7.809955 2.731155 8.611394 4.910142 7.057256 4.123177 8.346602 5.880416 5.521971 0.000000 6.347924 4.510639 5.481257 3.975830 6.305531 3.475771 7.735175 2.190018 6.367316 3.451957 8.356265 1.096251 6.012525 4.658331 7.772891 2.159287 8.681760 2.729120 7.183711 4.909914 8.454532 4.120594 5.335915 5.828670 9.451159 0.000000 5.223918 3.761517 2.739320 2.520596 2.186748 2.912708 3.461436 3.724852 4.138638 3.052218 4.660308 4.112520 1.094663 3.429797 4.916151 3.830066 3.924284 4.713882 2.162068 4.468507 3.446885 5.029192 5.428341 3.686572 5.615100 5.031973 0.000000 3.726229 5.203701 2.526037 2.740876 2.870068 2.185904 3.634981 3.463655 3.036427 4.137730 4.004617 4.662797 3.397668 1.094189 3.749152 4.920337 4.613977 3.926456 4.410845 2.162609 4.945230 3.447552 4.211059 5.441131 4.908565 5.616844 3.474483 0.000000 2.444222 5.590991 3.442970 4.738752 3.925774 5.521747 3.454704 6.857603 2.166055 5.580376 2.173012 7.429226 5.361547 5.346062 1.094020 6.887279 4.668945 7.806510 6.182014 6.509671 5.899870 7.666876 3.898793 5.129393 2.516789 8.484896 5.986305 4.518123 0.000000 5.588646 2.476880 4.736442 3.443112 5.576915 3.931350 6.927684 3.456346 5.555798 2.165955 7.480351 2.175439 5.434136 5.366920 6.900063 1.094045 7.905320 4.670837 6.627724 6.185170 7.786624 5.900968 4.615950 3.851214 8.546957 2.520368 4.601296 5.990588 7.596158 0.000000 6.243536 6.947236 4.702991 6.005991 3.478116 6.670601 2.181332 8.024172 4.920353 6.887280 2.718327 8.685647 3.926512 6.321374 4.098257 8.194350 1.096866 8.875183 3.442083 7.369832 2.169622 8.598940 7.432833 5.914808 2.488377 9.737650 5.021112 5.413745 4.826529 8.917263 0.000000 6.863954 6.253168 6.006789 4.699608 6.699680 3.479023 8.022145 2.182150 6.835841 4.913647 8.636008 2.718093 6.401694 3.929051 8.122026 4.100257 8.891878 1.096797 7.457139 3.443269 8.655467 2.169318 6.097158 7.385799 9.675364 2.486457 5.525999 5.023225 8.815888 4.828619 9.903159 0.000000 7.199091 5.857120 4.682682 4.931453 3.459993 5.238121 3.932790 6.024155 5.901609 5.445091 5.367477 6.460829 2.162513 5.333784 6.176535 6.202886 3.430471 6.754677 1.095763 6.140124 2.188257 6.811877 7.688964 5.313197 5.989063 7.265699 2.485778 5.115080 7.258614 6.836788 4.344871 7.520513 0.000000 5.770886 7.186515 4.937409 4.682490 5.220978 3.458362 5.945528 3.934149 5.407275 5.898208 6.337331 5.368347 5.345166 2.161985 6.094204 6.179994 6.666428 3.431162 6.125157 1.095676 6.754182 2.188384 5.941732 7.682653 7.111271 5.988375 5.165145 2.487450 6.704482 7.262047 7.405074 4.345028 6.529130 0.000000 7.612198 7.180173 5.423178 6.274871 3.968081 6.756768 3.457001 7.859764 6.211541 6.993473 4.666984 8.440400 3.444118 6.538576 5.886914 8.058224 2.169384 8.610629 2.192200 7.422558 1.095347 8.424064 8.503818 6.251021 4.829135 9.369636 4.344606 5.913842 6.829430 8.725709 2.508770 9.517554 2.517501 7.544812 0.000000 7.079991 7.609104 6.276575 5.419084 6.762673 3.965488 7.815391 3.456516 6.941476 6.203942 8.343778 4.665541 6.589022 3.443638 7.955802 5.887916 8.571699 2.168514 7.463562 2.192056 8.424361 1.095412 6.725980 8.470742 9.247791 4.826143 6.002405 4.344948 8.591978 6.830429 9.453514 2.507824 7.610366 2.516507 9.210717 0.000000 2.039704 4.471199 4.148793 4.073371 5.568192 4.577525 6.214252 5.166421 3.360653 4.261464 5.668077 5.280602 6.619784 5.078636 4.342631 4.870642 7.644090 6.088457 7.946130 5.993110 8.404786 6.457670 1.101136 5.146129 6.487731 6.040801 6.528363 5.077120 4.239547 5.372506 8.260641 6.757259 8.773207 6.618257 9.493504 7.346732 0.000000 2.134824 2.671597 3.147152 2.858051 4.533715 3.774313 5.401436 4.367154 2.843756 2.661869 5.185599 4.198918 5.400313 4.669275 4.079466 3.433250 6.769278 5.586493 6.741766 5.797678 7.345795 6.201290 1.104012 3.453503 6.136715 5.054354 5.211053 4.746670 4.357920 3.859203 7.514182 6.249975 7.490236 6.600054 8.428791 7.215639 1.805324 0.000000 2.139700 3.808609 3.147767 2.646930 4.578250 2.836282 5.518842 3.396820 2.913834 3.072864 5.345751 3.719767 5.398272 3.433691 4.230077 3.578437 6.894525 4.322958 6.771440 4.331475 7.432767 4.724148 1.102422 4.682629 6.324541 4.557473 5.140613 3.668083 4.530430 4.340128 7.670842 5.060463 7.492845 5.086137 8.523872 5.667510 1.803650 1.808768 0.000000 4.777385 2.136167 2.979221 3.125471 2.888243 4.435309 3.753917 5.225274 3.881110 2.749166 4.502462 4.976432 2.894061 5.346498 4.551418 3.890307 4.432188 6.580938 3.727778 6.649632 4.429891 7.192624 4.938278 1.103837 5.382487 5.900727 2.896857 5.224192 5.448135 4.157105 5.319443 7.294787 4.264183 7.424495 5.314432 8.265264 5.917735 4.263406 5.202897 0.000000 5.068945 2.047546 4.105851 4.152454 4.410102 5.552659 5.102179 6.173859 4.575295 3.347625 5.471914 5.616427 4.671218 6.615743 5.239378 4.293302 5.885256 7.600023 5.505801 7.930557 6.068748 8.370495 5.002797 1.101280 6.265227 6.426794 4.614320 6.540906 5.886671 4.180624 6.623041 8.206352 6.029533 8.765611 6.912572 9.455805 5.772449 4.076109 5.517580 1.806956 0.000000 3.488928 2.144272 2.639824 3.190952 3.091922 4.638033 3.647903 5.597088 2.850647 2.979982 3.787706 5.434130 3.840401 5.444167 3.437460 4.311144 4.690693 6.976438 4.823029 6.826419 5.194631 7.503378 3.806364 1.102638 4.635600 6.420335 4.044334 5.165135 4.105350 4.612464 5.390453 7.761128 5.609893 7.541202 6.163119 8.597185 4.632372 3.151593 4.403318 1.802171 1.804993 0.000000 C22H18O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,13,14,11,12,15,16,7,8,5,6,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:42OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s3;s2s4;s7;s8;s5;s6;s9s11;s10s12;s7;s8;s13;s14;s17s19;s18s20;s1;s2;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3375250 0.2121088 0.1907321 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= 16290 NPrTT= 83994 LenC2= 14728 LenP2D= 47343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.15D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 268 268 269 269 270 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -997.973613255253 -998.070598415865 -0.096985160612 -998.200283898129 -0.129685482264 -997.825320667045 0.374963231085 -998.212445876753 -0.387125209708 -998.253547705295 -0.041101828543 -998.253954041064 -0.000406335769 -998.254039757985 -0.000085716921 -998.254044500788 -0.000004742803 -998.253774466085 0.000270034703 -998.253774812331 -0.000000346246 -998.253774854675 -0.000000042344 -998.253775152694 -0.000000298020 -998.253775200190 -0.000000047496 -998.253775202056 -0.000000001866 -998.253775202148 -0.000000000092 -998.253775202198 -0.000000000050 -998.253775202200 -0.000000000002 -998.253775202 18 9.931558486842e+02 -6.293141633800e+03 2.316510168792e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 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= 38226 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741271884. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 6.61D+02 1.13D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 1.57D+02 1.71D+00. 126 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 9.28D-01 7.09D-02. 126 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 6.02D-04 1.45D-03. 94 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 1.63D-07 2.77D-05. 16 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 2.39D-11 3.16D-07. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 5.14D-15 5.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 617 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.603 2.912 243.539 -2.776 -0.015 216.738 553.762 11.152 522.116 -26.267 2.022 478.668 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5820.100S 2017-12-17T07:09:25.000+01:00 -18.78903 -18.78781 -9.96941 -9.96701 -9.94109 -9.93929 -9.92044 -9.92002 -9.91994 -9.91966 -9.91602 -9.91506 -9.91104 -9.91020 -9.90743 -9.90663 -9.90606 -9.90591 -9.90546 -9.90481 -9.90452 -9.90438 -9.90080 -9.90041 -0.96225 -0.95913 -0.80200 -0.79074 -0.74907 -0.74439 -0.72291 -0.69141 -0.68131 -0.67847 -0.65977 -0.64881 -0.63410 -0.61967 -0.56914 -0.56127 -0.55026 -0.54493 -0.54447 -0.51925 -0.47199 -0.47040 -0.46799 -0.46234 -0.46159 -0.44069 -0.41412 -0.41252 -0.40665 -0.40086 -0.39868 -0.39620 -0.39476 -0.38148 -0.37997 -0.37864 -0.37259 -0.36404 -0.36193 -0.34934 -0.34711 -0.34063 -0.32804 -0.31667 -0.31103 -0.30825 -0.30640 -0.30037 -0.28636 -0.27928 -0.27465 -0.26435 -0.25911 -0.24561 -0.24238 -0.20859 -0.20687 -0.18746 -0.18359 -0.07009 -0.06899 -0.04276 -0.03613 -0.01186 -0.01098 0.04340 0.04636 0.04731 0.05153 0.09457 0.09688 0.10284 0.10840 0.11588 0.12037 0.12473 0.12640 0.12959 0.13073 0.13636 0.13922 0.14641 0.14722 0.15703 0.16178 0.16588 0.16836 0.17159 0.17467 0.18225 0.18786 0.19305 0.19372 0.20949 0.21277 0.21323 0.22072 0.23133 0.23238 0.24475 0.24660 0.24915 0.25312 0.25718 0.25812 0.26496 0.26788 0.28023 0.28576 0.29451 0.29977 0.30254 0.31086 0.31481 0.32109 0.32891 0.33124 0.33588 0.34347 0.34894 0.35411 0.35881 0.36088 0.36259 0.36809 0.36910 0.37368 0.37667 0.38379 0.38451 0.39152 0.39298 0.40348 0.40479 0.41028 0.41369 0.42051 0.42743 0.43125 0.43311 0.44028 0.44263 0.44814 0.45059 0.45467 0.45872 0.46375 0.46834 0.48592 0.48748 0.51727 0.52377 0.52680 0.54991 0.55381 0.56718 0.56999 0.58055 0.58642 0.59538 0.60116 0.60489 0.62481 0.62814 0.63834 0.64592 0.64705 0.64745 0.66235 0.68429 0.69771 0.71726 0.72590 0.74113 0.74894 0.75603 0.77241 0.79354 0.81527 0.82233 0.84924 0.85058 0.86205 0.88203 0.89957 0.91644 0.92826 0.93749 0.94944 0.95838 0.96342 0.97364 0.97990 0.99203 0.99780 1.00439 1.00686 1.02216 1.03214 1.05293 1.08407 1.10204 1.10651 1.12397 1.13495 1.14022 1.15556 1.16839 1.17754 1.18146 1.19032 1.19912 1.22515 1.23168 1.25995 1.27429 1.28900 1.29117 1.30894 1.32291 1.34679 1.38016 1.43422 1.44870 1.50083 1.51643 1.78960 1.83723 22.27396 22.43450 22.47904 22.48669 22.54303 22.54704 22.57490 22.57642 22.59290 22.61007 22.61422 22.62143 22.68476 22.68809 22.71618 22.72443 22.74526 22.74960 22.77532 22.77700 22.80604 22.81592 41.56646 41.58387 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.270487 -0.293171 0.053978 0.078467 0.220067 0.216291 0.393153 0.389094 0.166399 0.155775 -0.464282 -0.467514 -0.390321 -0.367805 -0.390783 -0.390573 -0.449872 -0.449833 -0.267040 -0.263509 -0.255573 -0.253679 -0.535537 -0.531199 0.239983 0.240687 0.264774 0.261360 0.254891 0.255282 0.240364 0.240392 0.227362 0.227453 0.228357 0.228318 0.230105 0.253087 0.250268 0.248976 0.231095 0.245204 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C C C C C C C C C C C C C C C -0.270487 -0.293171 0.053978 0.078467 0.220067 0.216291 0.393153 0.389094 0.166399 0.155775 -0.224299 -0.226827 -0.125546 -0.106445 -0.135893 -0.135292 -0.209508 -0.209441 -0.039679 -0.036056 -0.027216 -0.025361 0.197922 0.194075 0.00000 -4.45706748e-02 -6.55726993e-02 -2.50058684e-01 2.95603078e+02 2.91179903e+00 2.43539160e+02 -2.77598556e+00 -1.52616178e-02 2.16738361e+02 -0.0011 -0.0008 -0.0007 5.6395 10.2307 12.7315 30.5378 44.9633 50.5849 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.4451 44.9145 50.5393 63.3276 83.8308 102.7539 108.1408 147.5633 152.6584 159.8082 199.3276 227.5179 235.5437 238.8915 260.2627 282.1929 329.0138 351.0905 355.2520 376.4095 413.9958 422.3061 433.5764 435.7229 492.3948 512.4996 516.8852 530.6415 536.6435 543.3836 570.3257 582.6544 627.4682 644.5283 670.5112 675.0919 690.7654 711.3372 762.2183 764.2425 772.6858 793.8634 796.2504 832.1805 833.6116 842.6200 879.4458 881.1889 890.7574 892.5129 935.7288 958.7829 959.0392 977.7519 978.3814 990.6432 993.2686 993.7068 1008.1638 1034.0330 1035.6651 1068.0277 1108.8503 1111.7256 1127.6907 1147.5528 1150.8182 1155.1982 1160.3889 1171.6854 1173.6349 1204.2448 1217.4997 1224.5237 1233.3336 1236.7616 1268.5139 1275.6166 1319.3785 1339.8019 1393.8719 1403.4298 1409.3869 1416.1829 1422.5875 1429.8962 1436.0086 1439.6424 1460.1657 1460.5105 1467.9713 1471.1167 1472.9641 1476.4068 1509.6506 1514.1482 1568.9833 1578.3372 1602.0471 1606.2989 1625.6012 1626.1284 2989.1236 2991.1115 3095.4658 3096.5788 3114.7413 3115.6066 3119.4621 3119.7585 3130.2589 3130.4284 3131.6787 3132.9517 3148.3576 3151.5312 3163.0853 3164.9957 3168.0307 3169.4137 5.6924 3.4396 4.0559 3.8931 3.2406 4.9637 5.2768 4.1237 4.2448 5.2452 1.4503 2.2724 3.7519 3.7350 3.2760 1.0896 4.2544 5.0588 4.7244 4.6582 4.5731 4.4271 3.9765 4.1732 4.6335 4.6591 5.0866 5.7654 3.5404 3.6617 4.1491 3.9557 5.9524 5.8773 4.3050 4.2064 5.7347 5.3638 1.3107 1.2802 4.9692 3.6687 3.6532 1.4686 1.4603 4.4161 2.4415 2.3492 2.7723 3.0761 5.7786 1.3400 1.3429 1.3908 1.3910 4.4979 1.4474 1.3716 5.2061 2.2109 2.2477 2.7540 1.2425 1.2473 1.6991 1.3492 1.2432 1.3300 1.3270 1.1312 1.1151 1.6929 2.7657 2.4958 2.0006 2.5886 1.7977 1.7462 2.9271 5.0811 3.0842 2.2677 3.6529 4.3320 3.1964 2.7946 1.7178 1.5757 1.0820 1.6174 1.9021 1.0749 1.0679 1.0797 3.6262 3.9340 8.2027 8.6612 6.2623 6.1953 6.5639 6.6725 1.0298 1.0292 1.1044 1.1047 1.1040 1.1037 1.0866 1.0866 1.0889 1.0887 1.0883 1.0887 1.0938 1.0941 1.1002 1.0995 1.0960 1.0959 0.0031 0.0041 0.0061 0.0092 0.0134 0.0309 0.0364 0.0529 0.0583 0.0789 0.0339 0.0693 0.1226 0.1256 0.1307 0.0511 0.2713 0.3674 0.3513 0.3889 0.4618 0.4652 0.4404 0.4668 0.6619 0.7210 0.8007 0.9565 0.6007 0.6370 0.7951 0.7912 1.3808 1.4385 1.1403 1.1295 1.6122 1.5991 0.4486 0.4405 1.7480 1.3622 1.3646 0.5992 0.5979 1.8474 1.1125 1.0748 1.2960 1.4437 2.9811 0.7258 0.7277 0.7834 0.7845 2.6007 0.8413 0.7980 3.1177 1.3928 1.4205 1.8509 0.9001 0.9083 1.2731 1.0468 0.9701 1.0457 1.0528 0.9150 0.9049 1.4465 2.4154 2.2049 1.7930 2.3328 1.7044 1.6741 3.0021 5.3739 3.5305 2.6316 4.2752 5.1189 3.8112 3.3665 2.0870 1.9241 1.3591 2.0327 2.4151 1.3706 1.3652 1.3866 4.8692 5.3140 11.8971 12.7125 9.4696 9.4181 10.2197 10.3956 5.4210 5.4255 6.2348 6.2409 6.3103 6.3124 6.2301 6.2312 6.2861 6.2859 6.2885 6.2960 6.3880 6.4023 6.4856 6.4894 6.4809 6.4859 0.8648 1.1900 0.5241 2.6960 3.7858 1.1952 2.9124 0.4813 0.8189 0.6085 0.6120 2.1950 3.7553 6.3515 4.0978 1.4998 1.0478 1.3692 2.3602 0.9326 8.0123 10.1185 0.0631 0.4882 9.2281 2.4568 2.5006 3.0015 1.2595 4.7011 8.8218 4.5102 4.9898 10.1618 3.3190 2.5864 2.0061 0.3125 43.1306 32.6380 0.1495 3.6054 2.8323 55.8358 60.8249 3.3004 15.2379 20.2249 2.9032 0.9896 11.1034 0.5389 0.5084 1.7616 0.5117 34.2298 3.0508 2.1139 81.5648 1.4475 0.7386 22.7471 2.3982 0.5257 5.6885 0.4657 3.7277 4.8135 12.1879 8.3159 11.1323 6.9500 146.3291 100.7117 11.5819 29.8313 19.8858 7.6074 4.3534 39.5753 117.0462 11.4521 12.4683 27.9904 3.6190 0.1373 4.1090 1.3471 23.2679 15.8555 19.7216 10.0703 28.6023 57.3755 21.7487 17.3335 21.8948 19.5399 21.5500 19.4547 21.0459 33.4147 60.0530 57.6937 22.2754 21.0783 27.0539 29.6563 3.6632 2.6353 5.6415 0.7027 18.2334 12.4894 29.8525 23.5841 32.4201 28.5353 11.4116 10.3991 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.11 0.17 -0.08 0.03 0.09 0.11 0.00 0.03 0.01 0.01 0.03 0.03 0.03 -0.02 0.04 -0.01 -0.02 -0.02 0.01 0.00 0.00 -0.02 -0.03 -0.04 -0.05 0.10 -0.05 0.02 0.06 0.07 -0.05 0.08 -0.08 0.00 0.02 0.01 0.08 -0.09 0.10 -0.03 -0.06 -0.07 -0.08 0.13 -0.11 0.02 0.07 0.07 0.05 -0.06 0.04 -0.05 -0.08 -0.10 0.12 -0.15 0.14 -0.05 -0.11 -0.13 0.10 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