Gaussian 09 GINC-KIMIK2063 CBGUSER 000258837 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 298.2301999999998 0 1 AuxInfo=1/0/N:24,22,23,20,21,7,18,19,16,17,5,6,12,8,14,9,15,11,13,4,10,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,19.3,21.3,23.1/rA:45OO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s8;s1s2s4;s9;s9;s11;s12;s13s14;s11;s13;s14;s15;s16;s17s20;s18;s19s22;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17678.inp" -scrdir="/scratch/" chk=000258837.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258837 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 14 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 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 24 24 24 10 24 10 4 6 8 5 10 25 7 26 27 7 28 29 30 31 9 32 33 11 12 13 16 14 34 15 17 15 18 19 20 35 21 36 22 37 23 38 21 39 40 23 41 42 43 44 45 1.374 1.4537 1.2093 1.5007 1.4989 1.4968 1.5438 1.5308 1.1208 1.5368 1.1014 1.1086 1.5397 1.1135 1.1058 1.1025 1.1034 1.5137 1.1177 1.1126 1.4556 1.3622 1.4175 1.4213 1.444 1.0891 1.4579 1.421 1.4138 1.4213 1.4209 1.3811 1.0964 1.3808 1.0906 1.3806 1.0884 1.3811 1.0914 1.4127 1.0889 1.0885 1.4144 1.0885 1.0884 1.0945 1.0942 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 10 4 4 6 3 3 3 5 5 10 4 4 4 7 7 26 3 3 3 7 7 28 5 5 5 6 6 30 3 3 3 9 9 32 8 8 11 1 1 2 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 11 11 20 13 13 21 14 14 22 15 15 23 16 16 21 17 17 20 18 18 23 19 19 22 1 1 1 43 43 44 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 24 24 24 24 24 24 24 6 8 8 5 10 25 10 25 25 7 26 27 26 27 27 7 28 29 28 29 29 6 30 31 30 31 31 9 32 33 32 33 33 11 12 12 2 4 4 13 16 16 14 34 34 15 17 17 15 18 18 14 19 19 20 35 35 21 36 36 22 37 37 23 38 38 21 39 39 20 40 40 23 41 41 22 42 42 43 44 45 44 45 45 116.6946 107.5743 112.1873 114.1929 108.493 103.417 113.0515 115.4637 110.0508 106.3284 105.7415 111.2116 111.2281 111.9288 110.5014 106.3192 107.9335 105.9681 112.4683 110.9552 112.4704 106.8757 105.1716 111.5686 111.1167 111.5085 111.1513 106.4243 109.4879 108.272 112.9491 108.9501 110.7573 106.2819 120.2339 119.178 120.576 121.7649 111.6809 126.5354 119.1479 121.8319 119.0202 121.4522 121.311 117.2357 119.9579 119.0226 121.0194 119.632 120.5736 119.7944 119.2304 122.1529 118.6167 120.869 119.7407 119.3842 120.9524 119.0322 120.0154 120.4144 119.1028 120.4828 120.915 118.9971 120.0879 120.126 120.3055 119.5684 120.0074 120.5709 119.4216 120.0397 120.6514 119.309 120.2199 120.5068 119.2733 108.4946 102.7602 110.3544 111.9971 110.744 112.1614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 24 24 10 10 10 6 6 6 8 8 8 4 4 4 8 8 8 4 4 4 6 6 6 3 3 3 10 10 10 25 25 25 3 3 5 5 25 25 4 4 4 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 3 3 32 32 33 33 8 8 12 12 8 8 11 11 9 9 16 16 9 9 13 13 9 9 34 34 11 11 17 17 11 11 15 15 12 12 18 18 12 12 15 15 13 13 14 14 11 11 35 35 13 13 36 36 14 14 37 37 15 15 38 38 16 16 39 39 18 18 41 41 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 10 10 24 24 24 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 23 23 23 23 2 4 43 44 45 5 10 25 5 10 25 7 28 29 7 28 29 9 32 33 9 32 33 7 26 27 7 26 27 7 26 27 1 2 1 2 1 2 6 30 31 6 30 31 6 30 31 5 30 31 5 30 31 5 30 31 11 12 11 12 11 12 13 16 13 16 14 34 14 34 15 17 15 17 20 35 20 35 15 18 15 18 14 19 14 19 21 36 21 36 13 19 13 19 22 37 22 37 23 38 23 38 21 39 21 39 20 40 20 40 23 41 23 41 22 42 22 42 17 40 17 40 19 42 19 42 -4.0112 177.4703 -74.5585 166.7098 46.9382 -1.6369 121.4461 -123.9954 124.7633 -112.1537 2.4047 15.1397 -103.7807 139.7903 -110.0692 131.0104 14.5813 167.8838 49.2236 -68.1915 -69.3841 171.9557 54.5407 -12.3551 -134.0638 107.6352 -127.8395 110.4519 -7.8492 111.8104 -9.8982 -128.1993 -108.0847 73.483 10.2597 -168.1727 132.6177 -45.8147 21.0263 142.0687 -99.3382 142.2719 -96.6858 21.9074 -99.4393 21.603 140.1962 -22.625 -143.7067 97.7166 93.0694 -28.0123 -146.5889 -147.2743 91.644 -26.9326 -69.9716 111.2863 48.267 -130.475 164.8275 -13.9146 -178.0264 1.9238 0.698 -179.3519 178.411 -1.2149 -0.3267 -179.9526 -0.6248 179.4178 179.4236 -0.5337 -179.4407 1.4649 0.5095 -178.5849 -0.115 179.9865 179.5255 -0.373 0.1959 -179.7462 -179.8476 0.2103 0.1931 -179.8246 -179.7637 0.2185 0.1808 -179.875 -179.9199 0.0243 179.9018 -0.0498 0.0034 -179.9481 179.9061 -0.0797 -0.0363 179.9779 -0.1318 179.9702 178.9659 -0.9321 0.1878 -179.913 -179.7943 0.1049 -0.0201 -179.993 179.9308 -0.0422 0.0203 -179.9923 -179.994 -0.0066 -0.2207 179.8789 179.6781 -0.2223 0.0083 -179.9793 179.9816 -0.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88977 LenC2= 15043 LenP2D= 47261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.51D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00313 0.00376 0.00541 0.00675 0.00860 0.01234 0.01415 0.01561 0.01600 0.01686 0.01745 0.01764 0.01795 0.01968 0.01986 0.01992 0.01999 0.02014 0.02034 0.02076 0.02080 0.02112 0.02121 0.02144 0.02153 0.02210 0.02222 0.02241 0.02395 0.03056 0.03767 0.04423 0.04567 0.05033 0.05134 0.05533 0.05820 0.05944 0.06131 0.06420 0.06675 0.06713 0.07218 0.08223 0.08900 0.10008 0.10156 0.10320 0.10636 0.13449 0.14563 0.15263 0.15892 0.15986 0.15998 0.16000 0.16000 0.16000 0.16001 0.16012 0.16026 0.16068 0.16299 0.16658 0.18487 0.20684 0.21897 0.21976 0.22106 0.22549 0.22648 0.23443 0.24082 0.24495 0.24573 0.24733 0.24991 0.25013 0.26033 0.26206 0.27333 0.27595 0.29265 0.29898 0.30946 0.31299 0.31542 0.31874 0.32197 0.32233 0.32375 0.32758 0.32986 0.33059 0.33358 0.33471 0.33707 0.34242 0.34299 0.34328 0.34601 0.34695 0.34867 0.34919 0.34946 0.34985 0.34993 0.35003 0.35029 0.36986 0.37515 0.38097 0.38860 0.39355 0.39922 0.39980 0.41356 0.42184 0.43024 0.43168 0.45053 0.47247 0.47337 0.48377 0.48510 0.50672 0.51439 0.92015 RFO step: Lambda=-1.85006249D-07. 1 2 3 0.00185977 0.00000127 0.00000000 0.00000198 0.00000183 0.00000183 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.63132 2.80403 2.37433 2.83064 2.82678 2.80392 2.92368 2.89386 2.10584 2.92711 2.08433 2.08317 2.92878 2.09238 2.08919 2.08570 2.09113 2.87919 2.09152 2.11439 2.75893 2.61718 2.73161 2.70341 2.72738 2.07497 2.77173 2.70106 2.72247 2.70086 2.70044 2.64514 2.06394 2.64693 2.06752 2.64492 2.07252 2.64992 2.06764 2.68863 2.07066 2.07061 2.69150 2.07000 2.07045 2.08485 2.07659 2.08391 2.01770 1.90541 2.00202 2.05196 1.83735 1.87050 1.93427 2.03744 1.92856 1.85535 1.79470 1.95108 1.91858 1.97896 1.92999 1.88951 1.83772 1.92510 1.92693 1.93190 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-0.00027 -0.00009 -0.00010 -0.00018 -0.00019 -0.00008 0.00019 0.00009 0.00036 0.00002 -0.00001 -0.00015 -0.00018 -0.00003 -0.00006 -0.00031 -0.00034 0.00026 0.00049 -0.00002 0.00021 -0.00022 0.00001 -0.00022 0.00001 -0.00011 0.00003 -0.00008 0.00006 0.00006 -0.00001 0.00008 0.00001 0.00014 -0.00009 -0.00009 -0.00032 0.00016 0.00023 0.00002 0.00009 2.63125 2.80404 2.37420 2.83028 2.82668 2.80367 2.92363 2.89390 2.10584 2.92711 2.08431 2.08322 2.92885 2.09247 2.08906 2.08555 2.09139 2.87930 2.09159 2.11450 2.75887 2.61716 2.73157 2.70340 2.72742 2.07498 2.77174 2.70111 2.72240 2.70088 2.70049 2.64516 2.06396 2.64689 2.06752 2.64491 2.07252 2.64989 2.06763 2.68868 2.07067 2.07063 2.69154 2.07001 2.07046 2.08489 2.07660 2.08391 2.01775 1.90566 2.00209 2.05240 1.83729 1.87067 1.93423 2.03718 1.92841 1.85568 1.79487 1.95101 1.91815 1.97926 1.92987 1.88963 1.83748 1.92535 1.92679 1.93170 1.96822 1.87498 1.78782 1.96485 1.92841 1.96774 1.92853 1.88601 1.98030 1.86652 1.94128 1.92251 1.88852 1.86122 2.12021 2.08098 2.08188 2.14075 1.97909 2.16172 2.09250 2.11175 2.07881 2.14100 2.08555 2.05663 2.09171 2.06524 2.12619 2.08679 2.10432 2.09207 2.07233 2.15245 2.05840 2.11515 2.07641 2.09159 2.12109 2.09210 2.06998 2.11091 2.07263 2.09964 2.11888 2.09524 2.06907 2.09183 2.09719 2.09416 2.09423 2.09352 2.09543 2.08539 2.10271 2.09509 2.10072 2.09141 2.09105 1.91961 1.82830 1.92602 1.93925 1.90553 1.94427 -0.05193 3.03053 -1.10347 3.09442 0.99991 0.20062 2.38072 -1.88460 2.54683 -1.55626 0.46161 0.22677 -1.85781 2.35576 -2.09357 2.10503 0.03541 2.91787 0.79455 -1.23126 -1.08862 3.07124 1.04543 -0.54521 -2.67436 1.51015 -2.61695 1.53708 -0.56159 1.54387 -0.58528 -2.68395 -1.68434 1.39730 0.36927 -2.83227 2.52936 -0.67218 0.67313 2.79129 -1.38149 2.78306 -1.38197 0.72844 -1.37393 0.74422 2.85463 -0.55917 -2.67534 1.49537 1.52118 -0.59498 -2.70746 -2.66110 1.50592 -0.60656 -1.19346 1.96431 0.89827 -2.22714 2.92666 -0.19875 -3.13877 -0.01413 -0.01336 3.11128 -3.14074 -0.00052 0.01668 -3.12629 -0.00075 3.13142 -3.12571 0.00646 -3.12583 0.02446 -0.00106 -3.13395 -0.00550 3.13395 3.13745 -0.00629 0.01170 -3.13456 -3.12014 0.01679 -0.00567 -3.14032 3.12630 -0.00835 -0.00889 3.13711 3.13483 -0.00235 -3.13770 0.00413 0.00174 -3.13962 -3.13577 0.00619 0.00119 -3.14003 -0.00536 3.13318 3.12746 -0.01718 -0.00065 -3.13797 3.13408 -0.00323 0.00010 -3.14129 3.14146 0.00006 0.00063 -3.14136 -3.14133 -0.00013 0.00624 -3.13964 -3.13230 0.00500 -0.00129 3.14069 3.14010 -0.00110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000018 0.007841 0.001860 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.650247e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 24 24 24 10 24 10 4 6 8 5 10 25 7 26 27 7 28 29 30 31 9 32 33 11 12 13 16 14 34 15 17 15 18 19 20 35 21 36 22 37 23 38 21 39 40 23 41 42 43 44 45 1.3924 1.4838 1.2564 1.4979 1.4959 1.4838 1.5471 1.5314 1.1144 1.549 1.103 1.1024 1.5498 1.1072 1.1056 1.1037 1.1066 1.5236 1.1068 1.1189 1.46 1.385 1.4455 1.4306 1.4433 1.098 1.4667 1.4293 1.4407 1.4292 1.429 1.3997 1.0922 1.4007 1.0941 1.3996 1.0967 1.4023 1.0941 1.4228 1.0957 1.0957 1.4243 1.0954 1.0956 1.1033 1.0989 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 10 4 4 6 3 3 3 5 5 10 4 4 4 7 7 26 3 3 3 7 7 28 5 5 5 6 6 30 3 3 3 9 9 32 8 8 11 1 1 2 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 11 11 20 13 13 21 14 14 22 15 15 23 16 16 21 17 17 20 18 18 23 19 19 22 1 1 1 43 43 44 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 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118.5464 119.8511 120.1561 119.9924 119.9908 119.9463 120.0625 119.4841 120.4737 120.0422 120.3611 119.8261 119.8127 109.9865 104.7546 110.3459 111.1208 109.1757 111.3967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 24 24 10 10 10 6 6 6 8 8 8 4 4 4 8 8 8 4 4 4 6 6 6 3 3 3 10 10 10 25 25 25 3 3 5 5 25 25 4 4 4 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 3 3 32 32 33 33 8 8 12 12 8 8 11 11 9 9 16 16 9 9 13 13 9 9 34 34 11 11 17 17 11 11 15 15 12 12 18 18 12 12 15 15 13 13 14 14 11 11 35 35 13 13 36 36 14 14 37 37 15 15 38 38 16 16 39 39 18 18 41 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 10 10 24 24 24 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 23 23 23 2 4 43 44 45 5 10 25 5 10 25 7 28 29 7 28 29 9 32 33 9 32 33 7 26 27 7 26 27 7 26 27 1 2 1 2 1 2 6 30 31 6 30 31 6 30 31 5 30 31 5 30 31 5 30 31 11 12 11 12 11 12 13 16 13 16 14 34 14 34 15 17 15 17 20 35 20 35 15 18 15 18 14 19 14 19 21 36 21 36 13 19 13 19 22 37 22 37 23 38 23 38 21 39 21 39 20 40 20 40 23 41 23 41 22 42 22 42 17 40 17 40 19 42 19 -2.9952 173.6659 -63.0531 177.4557 57.4538 11.5604 136.4851 -107.9268 145.9339 -89.1415 26.4467 12.9257 -106.526 134.9025 -119.9752 120.5732 2.0016 167.1601 45.4898 -70.5725 -62.4481 175.8817 59.8194 -31.2739 -153.2414 86.503 -149.9745 88.058 -32.1976 88.4305 -33.537 -153.7926 -96.5723 80.0419 21.097 -162.2888 144.8678 -38.5181 38.5634 159.9257 -79.1568 159.443 -79.1947 41.7228 -78.7509 42.6114 163.5289 -31.9992 -153.2447 85.7263 87.1928 -34.0526 -155.0817 -152.441 86.3135 -34.7156 -68.4726 112.4407 51.3782 -127.7084 167.6036 -11.4831 -179.8325 -0.7876 -0.7463 178.2985 -179.9477 -0.0261 0.9453 -179.1331 -0.0593 179.4059 -179.1223 0.343 -179.08 1.4026 -0.0278 -179.5451 -0.3171 179.5698 179.7602 -0.3529 0.6746 -179.5763 -178.7714 0.9777 -0.3198 -179.9219 179.1343 -0.4677 -0.5046 179.7327 179.6077 -0.155 -179.778 0.2369 0.1085 -179.8766 -179.6648 0.358 0.0862 -179.891 -0.3219 179.4902 179.1913 -0.9965 -0.0248 -179.7926 179.5821 -0.1857 0.0119 -179.9846 179.9968 0.0002 0.0325 -179.9859 -179.99 -0.0083 0.3497 -179.8828 -179.4628 0.3047 -0.0829 179.9354 179.9136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:24,22,23,20,21,7,18,19,16,17,5,6,12,8,14,9,15,11,13,4,10,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,19.3,21.3,23.1/rA:45OO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s8;s1s2s4;s9;s9;s11;s12;s13s14;s11;s13;s14;s15;s16;s17s20;s18;s19s22;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.258300 0.000000 3.257934 3.003839 0.000000 2.405275 2.451534 1.500686 0.000000 2.715199 3.746019 2.470877 1.543839 0.000000 3.854370 4.299858 1.498910 2.420158 2.443560 0.000000 3.820401 4.755629 2.457345 2.456152 1.536837 1.539672 0.000000 4.540293 3.634621 1.496828 2.487789 3.593046 2.515182 3.474513 0.000000 5.515460 4.555896 2.458385 3.800282 4.820438 3.061982 4.385093 1.513732 0.000000 1.374013 1.209341 2.379388 1.530797 2.599794 3.436301 3.669503 3.399492 4.468795 0.000000 5.629289 4.445585 3.146079 4.437555 5.615543 3.905368 5.343838 2.574700 1.455595 4.633771 0.000000 6.638307 5.865684 3.433903 4.781096 5.539765 3.549014 4.784413 2.481456 1.362223 5.664203 2.447791 0.000000 6.884898 5.762643 4.445141 5.807902 6.896893 4.945149 6.450538 3.864855 2.477503 5.979674 1.417507 2.839738 0.000000 7.760595 6.951080 4.678194 6.101267 6.857004 4.684418 6.009788 3.829117 2.448131 6.840107 2.856182 1.443952 2.477401 0.000000 7.874241 6.915328 5.090642 6.536424 7.450858 5.282350 6.746006 4.367849 2.854556 6.979765 2.489749 2.470346 1.457923 1.413817 0.000000 4.864120 3.425045 3.178212 4.145342 5.483111 4.251705 5.567883 2.969426 2.514181 3.880858 1.421283 3.750350 2.446239 4.277342 3.783799 0.000000 7.397049 6.185928 5.439016 6.701278 7.857776 6.023719 7.537514 5.020389 3.774692 6.578109 2.446017 4.260421 1.420990 3.782593 2.505985 2.796421 0.000000 8.967098 8.279125 5.818754 7.206423 7.789397 5.591632 6.770265 4.968080 3.738054 8.085818 4.277455 2.488551 3.781361 1.421306 2.452744 5.698629 4.958301 0.000000 9.170495 8.229023 6.475115 7.934311 8.811308 6.568215 8.033274 5.787576 4.274701 8.327948 3.801096 3.761513 2.519841 2.437693 1.420948 4.965861 2.946441 2.800642 0.000000 5.574982 4.115349 4.451110 5.318211 6.640145 5.450046 6.778826 4.350183 3.776645 4.758770 2.437607 4.885362 2.818111 5.115458 4.276018 1.381142 2.419332 6.506849 5.175856 0.000000 6.839951 5.508736 5.446643 6.503816 7.753239 6.238549 7.682002 5.216183 4.274825 6.075136 2.819403 5.093008 2.438018 4.915418 3.772360 2.421113 1.380750 6.193765 4.327162 1.412688 0.000000 10.086057 9.364918 7.027701 8.458513 9.065117 6.789403 8.023789 6.220224 4.879224 9.236115 5.122056 3.751388 4.280665 2.431677 2.822991 6.509817 5.173777 1.380624 2.423666 7.098479 6.520130 0.000000 10.176981 9.341505 7.310814 8.780313 9.524986 7.216573 8.591150 6.567184 5.095696 9.343078 4.927432 4.252149 3.781459 2.808201 2.437805 6.198109 4.327379 2.421090 1.381067 6.520801 5.708047 1.414384 0.000000 1.453737 2.678652 4.462786 3.758121 4.160530 5.119965 5.219310 5.666705 6.483855 2.407471 6.307842 7.690315 7.464395 8.694831 8.603877 5.301767 7.719942 9.970635 9.822868 5.677282 6.939312 11.000444 10.932089 0.000000 3.191529 2.688442 2.196674 1.120786 2.196835 3.236611 3.154838 2.530280 4.013074 2.136400 4.756895 4.956331 6.158574 6.341699 6.852498 4.487075 7.093647 7.412698 8.272348 5.694803 6.905560 8.705679 9.087324 4.439861 0.000000 3.428728 4.325912 3.310723 2.197062 1.101434 3.343905 2.199849 4.151298 5.507364 3.273973 6.419115 6.149213 7.731361 7.530020 8.230178 6.307094 8.743762 8.387090 9.609823 7.501082 8.649215 9.710512 10.265860 4.819965 2.333670 0.000000 2.166894 3.834087 3.138004 2.202720 1.108642 3.035224 2.187327 4.451842 5.575897 2.631742 6.180437 6.368652 7.431101 7.610752 8.082747 5.882138 8.261559 8.583977 9.407944 6.895299 8.035328 9.806815 10.180425 3.500051 2.991455 1.768748 0.000000 3.729036 4.436765 2.098826 3.003797 2.987115 1.113548 2.199300 3.283088 3.528851 3.592302 4.016629 4.069147 4.914303 4.972155 5.344161 4.239094 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2.171158 3.442100 8.286241 7.698810 1.095398 2.188749 11.960532 9.540527 10.877287 10.527119 7.913092 6.749500 9.334929 8.803584 7.876806 7.031391 4.789001 8.372128 6.115850 2.508481 4.331341 9.381648 8.448693 0.000000 11.139831 10.539696 8.501240 9.973596 10.687570 8.358575 9.777064 7.718925 6.233226 10.504256 5.966603 5.374573 4.713008 3.931315 3.457700 7.189046 5.057908 3.430575 2.166818 7.395582 6.443366 2.186470 1.095637 11.765835 10.268486 11.654230 10.965436 8.271876 7.567035 10.169621 9.901915 8.280268 7.932743 5.966002 8.128365 4.465814 4.343813 2.470095 8.452984 6.936382 2.517395 0.000000 2.130259 2.765039 4.445703 4.124009 4.848448 5.456163 5.944881 5.167148 5.768762 2.745294 5.267732 7.137683 6.386057 8.027959 7.714792 3.971914 6.410554 9.420849 8.909371 4.067725 5.413969 10.391358 10.155941 1.103255 4.864900 5.445772 4.353153 5.260624 6.368224 6.530849 6.738419 4.715007 6.127727 7.712222 3.196187 7.422124 9.822246 8.976699 3.411926 5.851210 11.441058 11.062971 0.000000 2.059088 3.790471 5.142993 4.502749 4.672939 5.840233 5.932170 6.201875 6.974060 3.311719 6.656266 8.278700 7.795988 9.245564 9.043355 5.496083 7.887350 10.581430 10.249229 5.671672 6.949484 11.598410 11.441737 1.098886 5.310729 5.071204 3.907066 5.558061 6.890672 6.291090 6.803842 5.915135 7.043410 8.730165 4.693456 8.876758 10.895449 10.357195 5.061625 7.359123 12.613352 12.359610 1.816158 0.000000 2.134401 2.657502 5.033396 4.171496 4.777187 6.088424 6.167265 5.782464 6.737577 2.710152 6.538027 8.078008 7.801996 9.155793 9.047717 5.349846 7.992544 10.499205 10.330996 5.668015 7.064664 11.592244 11.510643 1.102756 4.658480 5.013617 4.383788 6.112898 7.067736 6.783392 6.822515 5.213398 6.537821 8.462930 4.383737 9.040627 10.753595 10.502358 5.050177 7.549132 12.604684 12.473762 1.797909 1.818738 0.000000 0.4305662 0.1443816 0.1163393 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= 270 270 271 271 272 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88977 LenC2= 15026 LenP2D= 47085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.56D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 271 271 271 271 271 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1016.31227749975 -1016.36827636013 -0.055998860385 -1016.56907866463 -0.200802304501 -1015.75139596373 0.817682700901 -1016.60075828980 -0.849362326071 -1016.68151448535 -0.080756195545 -1016.68275307077 -0.001238585425 -1016.68294531524 -0.000192244466 -1016.68296317421 -0.000017858969 -1016.68296697371 -0.000003799500 -1016.68282630336 0.000140670344 -1016.68283913439 -0.000012831027 -1016.68283841431 0.000000720082 -1016.68283922631 -0.000000811998 -1016.68283925198 -0.000000025671 -1016.68283925261 -0.000000000635 -1016.68283925271 -0.000000000091 -1016.68283925278 -0.000000000071 -1016.68283925 18 1.012524201009e+03 -6.327587025473e+03 2.318366124508e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260596 IEndB= 260596 NGot= 402653184 MDV= 402489035 LenX= 402489035 LenY= 402409070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.80884162e-01 7.22409369e-01 4.62410747e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 7 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 1 1 1 0.004146381 0.012656128 0.010763639 -0.020965967 -0.053517297 -0.038570597 -0.001604994 0.017417046 -0.016625306 0.004670968 -0.007083434 -0.003993986 0.012146641 0.000762046 0.005057609 -0.002406964 -0.011290524 0.014670898 -0.002219817 0.009266620 0.001490396 0.001306920 -0.012979058 -0.000388924 0.014262794 -0.006277780 -0.008592774 0.019012148 0.051356606 0.019036271 0.007176238 0.006896116 -0.002532651 -0.018535016 0.005387387 0.003169823 -0.011782552 -0.000863344 0.004029962 0.006811954 0.013354081 -0.003316857 -0.001366596 -0.012658042 0.002411293 0.013092728 0.010334934 -0.006575881 -0.009936761 0.005503288 0.001758351 0.008223503 0.003006693 -0.002825143 0.005977128 -0.010797823 0.000141824 0.002987940 -0.010880431 0.000952399 0.003013436 -0.011507062 0.001366947 -0.011991457 0.004127570 0.002563432 -0.011053055 0.003750256 0.002407015 0.004170568 -0.000419448 0.004394848 -0.005680441 -0.001872887 0.006253139 -0.000053865 0.000974733 -0.001899238 -0.004860103 -0.000071950 -0.003923482 -0.000011400 0.006104282 -0.000628662 0.000664216 -0.003051953 -0.002444299 -0.000121257 0.000242670 0.001171331 -0.001609055 0.000588777 -0.002259240 0.000664031 0.004076714 0.006181543 -0.000593180 0.002892204 0.001591174 0.002612107 0.004635937 -0.002363206 -0.002788133 -0.000760836 0.001123044 -0.000455006 -0.003144725 0.000556118 0.001589952 0.005136069 -0.001370817 -0.003031246 0.000104212 0.000867355 0.003616751 -0.002626152 -0.000637483 -0.001797658 -0.004593942 0.001348616 -0.003139942 0.003873402 0.000180572 -0.004455537 -0.001670163 0.001551580 -0.001103969 -0.006613155 0.002936798 0.003673543 -0.005186229 0.003418961 0.001744023 -0.004581537 -0.002446389 0.053517297 0.009869183 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1016.69831663635 -1016.69881602888 -0.000499392528 -1016.69881422643 0.000001802452 -1016.69881635279 -0.000002126368 -1016.69895749685 -0.000141144058 -1016.69896580835 -0.000008311501 -1016.69895908798 0.000006720377 -1016.69896722045 -0.000008132470 -1016.69896757381 -0.000000353368 -1016.69896757573 -0.000000001916 -1016.69896757585 -0.000000000116 -1016.69896757590 -0.000000000057 -1016.69896757593 -0.000000000026 -1016.69896758 13 1.011561164724e+03 -6.294845234033e+03 2.302436877518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260596 IEndB= 260596 NGot= 402653184 MDV= 402489035 LenX= 402489035 LenY= 402409070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809663 -18.759741 -13.992828 -10.025339 -9.952127 -9.943799 -9.924022 -9.917309 -9.915581 -9.914348 -9.913526 -9.911920 -9.911465 -9.905362 -9.904950 -9.904071 -9.903782 -9.902196 -9.901589 -9.900591 -9.900000 -9.899342 -9.899229 -9.895033 -1.009013 -0.929436 -0.850646 -0.798664 -0.766274 -0.741160 -0.713991 -0.698296 -0.689815 -0.680875 -0.654509 -0.650844 -0.647535 -0.610479 -0.566709 -0.557515 -0.552681 -0.542299 -0.524337 -0.517150 -0.501027 -0.475971 -0.470686 -0.455740 -0.452900 -0.433148 -0.425303 -0.424359 -0.419389 -0.412310 -0.401440 -0.389255 -0.383725 -0.377248 -0.375793 -0.372271 -0.368368 -0.365933 -0.359942 -0.352772 -0.344217 -0.342757 -0.335856 -0.325357 -0.316917 -0.313307 -0.313013 -0.311061 -0.304942 -0.304081 -0.288513 -0.285506 -0.277699 -0.272768 -0.258879 -0.251092 -0.231991 -0.226869 -0.199654 -0.189761 -0.162539 -0.066911 -0.060143 -0.049663 -0.027009 0.000158 0.031987 0.035158 0.073777 0.076066 0.087271 0.092891 0.097660 0.102742 0.105786 0.110975 0.115707 0.126173 0.129653 0.130125 0.135643 0.137020 0.140267 0.143232 0.147780 0.150740 0.162212 0.163998 0.165874 0.170528 0.176943 0.181151 0.191479 0.193971 0.196367 0.203588 0.209351 0.213519 0.221099 0.222655 0.226996 0.229842 0.234189 0.240668 0.244850 0.249872 0.256106 0.258808 0.264357 0.267805 0.271023 0.278235 0.285478 0.290202 0.292110 0.293542 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13241 0.85927 0.95344 0.88845 1.19262 1.05401 1.16705 0.39756 0.25900 0.35815 1.13253 0.85914 0.97369 0.86456 1.07963 1.20614 1.09082 0.39955 0.35593 0.29931 1.15936 0.83094 0.82316 0.75706 0.87481 1.17507 0.96337 0.07930 0.38792 0.10225 1.17436 0.81402 0.73289 0.61930 0.79847 0.86334 0.93835 -0.01173 0.07229 0.11344 1.17427 0.81421 0.72325 0.64854 0.89717 0.88240 0.88964 0.16177 0.14105 0.15817 1.17435 0.81421 0.73427 0.63518 0.91742 0.83878 0.86843 0.12994 0.13953 0.12945 1.17431 0.81424 0.72605 0.62238 0.84311 0.89186 0.92210 0.07085 0.13638 0.24937 1.17429 0.81405 0.72625 0.72717 0.85421 0.94534 0.84815 0.09269 0.29798 0.13994 1.17438 0.81375 0.75184 0.41732 0.90525 0.89893 0.78002 -0.08589 -0.23540 0.12892 1.17470 0.81383 0.81268 0.25406 0.73279 0.90441 0.78094 0.14619 0.03617 0.08636 1.17434 0.81371 0.74946 0.51143 0.91064 0.90239 0.79181 -0.19768 -0.02808 0.15936 1.17436 0.81387 0.74720 0.59614 0.91365 0.92093 0.78811 0.32999 0.26843 0.27120 1.17434 0.81373 0.74974 0.47511 0.90546 0.90713 0.79192 -0.16535 -0.07445 0.17714 1.17434 0.81376 0.75287 0.45377 0.91658 0.90501 0.78974 -0.06269 -0.30818 0.12259 1.17434 0.81372 0.75012 0.49599 0.91201 0.90014 0.79299 -0.07918 -0.08535 0.15798 1.17437 0.81387 0.75331 0.58099 0.93951 0.90731 0.76929 0.16479 0.02046 0.23080 1.17435 0.81399 0.74936 0.55608 0.93324 0.90352 0.78375 0.18161 0.07396 0.23653 1.17437 0.81397 0.75158 0.56324 0.91526 0.91596 0.78382 0.11373 0.18810 0.24867 1.17436 0.81399 0.75071 0.54345 0.90787 0.92605 0.78457 0.04151 0.17648 0.23831 1.17440 0.81409 0.75272 0.54150 0.91393 0.91969 0.77565 0.08629 0.08193 0.21851 1.17441 0.81410 0.75304 0.53953 0.90644 0.92409 0.77547 -0.00282 0.15168 0.22957 1.17440 0.81413 0.75337 0.53759 0.92368 0.90739 0.77666 0.08096 0.07461 0.20897 1.17441 0.81411 0.75326 0.53536 0.92970 0.89765 0.77803 0.14707 0.00411 0.22473 1.17437 0.81430 0.75165 0.67355 0.95044 0.69507 0.98275 0.19308 0.06677 0.20013 0.51304 0.25739 0.51468 0.25423 0.51063 0.23556 0.51644 0.25258 0.51576 0.25518 0.51347 0.25595 0.51478 0.27556 0.51099 0.22603 0.51475 0.26427 0.51650 0.24320 0.51589 0.20734 0.51971 0.25676 0.51699 0.23947 0.51930 0.25802 0.51652 0.26086 0.51654 0.25777 0.51625 0.25517 0.51629 0.25696 0.51005 0.25003 0.51311 0.25475 0.50922 0.24659 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N 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 H H H -0.261960 -0.261308 -0.153246 -0.114724 -0.490472 -0.381563 -0.450659 -0.620068 0.450875 0.257885 0.212623 -0.823869 0.245230 0.442205 0.167252 -0.354698 -0.406396 -0.468702 -0.357289 -0.278695 -0.265515 -0.251775 -0.258413 -0.502121 0.229563 0.231097 0.253809 0.230977 0.229062 0.230589 0.209667 0.262980 0.220976 0.240303 0.276771 0.223523 0.243535 0.222674 0.222615 0.225688 0.228576 0.226755 0.239916 0.232140 0.244187 0.00000 4.46896356e-01 4.76481228e-01 6.57012839e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1359 1.2111 1.6700 2.3549 -122.1495 -122.8224 -148.3951 -1.1196 2.7547 -8.3374 8.9728 8.3000 -17.2728 -1.1196 2.7547 -8.3374 -42.7313 -37.5268 29.8109 1.6102 -25.8476 47.4364 -11.1682 4.0518 16.3309 -1.3440 -7980.2376 -2722.5665 -631.8405 -176.0202 24.0145 -19.0350 -29.8184 115.9847 54.9682 -1700.7348 -1681.7085 -601.2362 -96.0616 42.8818 58.5398 0 -1016.6989676 3.023E-9 3.478E-5 6.6710627,6.170833,-12.8418957,-0.8323804,2.0480421,-6.1986216 C01 [X(C21H21N1O2)] 0.4468964 0.4764812 0.6570128 @ -0.000059632 -0.000002746 0.000019505 -0.000012951 0.000096630 0.000123542 0.000031787 0.000057156 -0.000051586 -0.000057051 -0.000089663 0.000015120 -0.000034677 0.000055211 -0.000048882 -0.000042062 -0.000005062 0.000043372 0.000025437 -0.000060400 0.000106211 0.000099939 -0.000008575 0.000037195 -0.000033376 -0.000014659 0.000025044 0.000093830 -0.000087451 -0.000131587 -0.000017446 0.000016614 0.000021532 0.000025027 -0.000009404 -0.000012471 0.000026053 0.000010792 -0.000010981 -0.000020497 -0.000053533 0.000012589 0.000023924 0.000038887 -0.000006354 -0.000000359 0.000003699 -0.000025303 0.000013790 -0.000033690 0.000004552 -0.000009287 0.000013787 0.000003456 -0.000036600 -0.000002287 0.000003269 0.000016759 0.000018116 -0.000028803 -0.000041389 0.000011817 0.000006901 0.000014959 0.000018509 0.000000563 0.000022833 -0.000031404 0.000010607 0.000012200 0.000049865 -0.000038008 -0.000007976 0.000050332 0.000004926 -0.000004298 -0.000021819 -0.000000341 -0.000017380 -0.000039966 0.000006143 0.000006121 0.000000494 0.000032898 0.000023684 -0.000032334 -0.000003058 -0.000013966 -0.000018630 -0.000037707 0.000008051 0.000072236 -0.000046356 -0.000014248 -0.000009836 -0.000007309 -0.000007661 0.000037792 -0.000009446 -0.000013517 0.000006781 -0.000000076 0.000006430 0.000007630 -0.000014477 0.000001647 0.000001734 -0.000007534 0.000000442 0.000002221 0.000008791 0.000004543 -0.000001438 -0.000008524 -0.000004176 -0.000007659 0.000007892 0.000009322 -0.000009501 -0.000013569 -0.000006905 -0.000004532 0.000010171 -0.000006683 0.000006018 -0.000002221 -0.000006031 -0.000014099 0.000015421 0.000002599 -0.000009666 -0.000005184 -0.000001209 -0.000007966 -0.000009926 298.2301999999998 AuxInfo=1/0/N:24,22,23,20,21,7,18,19,16,17,5,6,12,8,14,9,15,11,13,4,10,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,19.3,21.3,23.1/rA:45OO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s8;s1s2s4;s9;s9;s11;s12;s13s14;s11;s13;s14;s15;s16;s17s20;s18;s19s22;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000258837 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C21H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:24,22,23,20,21,7,18,19,16,17,5,6,12,8,14,9,15,11,13,4,10,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,19.3,21.3,23.1/rA:45OO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s8;s1s2s4;s9;s9;s11;s12;s13s14;s11;s13;s14;s15;s16;s17s20;s18;s19s22;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18684.inp" -scrdir="/scratch/" chk=000258837-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000258837 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 14 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 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000381 0.000061 0.094910 0.025764 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.154757e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1964.1482290560 282 660 282 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:24,22,23,20,21,7,18,19,16,17,5,6,12,8,14,9,15,11,13,4,10,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,19.3,21.3,23.1/rA:45OO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s8;s1s2s4;s9;s9;s11;s12;s13s14;s11;s13;s14;s15;s16;s17s20;s18;s19s22;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324836 0.000000 3.237910 3.125511 0.000000 2.444998 2.463301 1.497911 0.000000 2.824694 3.783445 2.420390 1.547146 0.000000 4.056853 4.520347 1.495865 2.439882 2.415778 0.000000 4.114749 4.858106 2.421284 2.420156 1.548960 1.549842 0.000000 4.338608 3.401979 1.483768 2.510637 3.708971 2.548256 3.555964 0.000000 5.328981 4.506186 2.514575 3.859153 4.902599 3.120989 4.484688 1.523601 0.000000 1.392434 1.256440 2.437881 1.531365 2.621176 3.618704 3.792709 3.241067 4.419839 0.000000 5.353386 4.626271 3.230347 4.527535 5.601902 3.915967 5.379769 2.603118 1.459964 4.661526 0.000000 6.577229 5.786749 3.515215 4.860872 5.718869 3.683849 4.974545 2.509997 1.384954 5.654468 2.455123 0.000000 6.663274 6.023866 4.559345 5.925547 6.897697 4.980465 6.510180 3.920719 2.514812 6.072506 1.445507 2.858118 0.000000 7.700344 6.973994 4.772556 6.190745 6.995600 4.799094 6.174101 3.864085 2.481772 6.880382 2.878854 1.443266 2.501739 0.000000 7.749260 7.087971 5.208031 6.652409 7.521198 5.362480 6.862504 4.426177 2.903029 7.069977 2.520160 2.492048 1.466738 1.440669 0.000000 4.448097 3.754987 3.257894 4.240306 5.393453 4.229806 5.552476 2.993388 2.515836 3.912187 1.430584 3.766307 2.479474 4.309229 3.821697 0.000000 7.099585 6.564341 5.547399 6.815307 7.786631 6.026959 7.550352 5.071520 3.807888 6.692794 2.468474 4.286473 1.429341 3.824173 2.530846 2.819645 0.000000 8.972948 8.255922 5.910062 7.290075 7.974805 5.733685 6.973730 5.001409 3.775756 8.126984 4.307958 2.494805 3.813627 1.429233 2.483717 5.738341 5.013098 0.000000 9.069985 8.459417 6.601556 8.059900 8.874046 6.647428 8.145527 5.852615 4.330386 8.454402 3.849672 3.782143 2.548821 2.458991 1.429012 5.027557 3.005646 2.821947 0.000000 5.112464 4.601161 4.545652 5.426383 6.501887 5.423587 6.742952 4.392740 3.801272 4.845184 2.465775 4.920545 2.859393 5.168039 4.326000 1.399749 2.445096 6.569784 5.255269 0.000000 6.447388 5.983082 5.551504 6.617773 7.626546 6.220151 7.658067 5.267448 4.308766 6.192276 2.848864 5.130069 2.469607 4.970933 3.817020 2.442556 1.400697 6.262501 4.406258 1.422759 0.000000 10.107365 9.431776 7.147531 8.570608 9.239960 6.933774 8.222820 6.280137 4.942359 9.329414 5.179953 3.778952 4.332889 2.461536 2.866820 6.579113 5.253697 1.399633 2.452337 7.191028 6.617287 0.000000 10.145784 9.517246 7.441388 8.906638 9.639911 7.328776 8.744815 6.635690 5.161013 9.469942 4.988449 4.278938 3.829150 2.835679 2.469170 6.273083 4.407512 2.439232 1.402276 6.617714 5.807936 1.424282 0.000000 1.483830 2.726564 4.460347 3.805771 4.304657 5.384153 5.580791 5.362550 6.191002 2.434438 5.916399 7.526879 7.131239 8.540254 8.379881 4.740015 7.299512 9.889723 9.633315 5.036023 6.395004 10.941696 10.820470 0.000000 3.280168 2.638106 2.161576 1.114360 2.200665 3.110766 2.913500 2.590237 4.099211 2.131899 4.969744 4.968367 6.378345 6.379421 6.993795 4.802764 7.364234 7.387372 8.418925 6.057677 7.239550 8.726623 9.181115 4.524980 0.000000 3.336694 4.193992 3.362691 2.208405 1.102981 3.401537 2.229826 4.481253 5.797385 3.134189 6.578513 6.560879 7.907736 7.893148 8.501838 6.346872 8.820254 8.811312 9.870498 7.462228 8.636427 10.116561 10.593851 4.739274 2.421503 0.000000 2.355255 3.968990 2.889603 2.184353 1.102366 2.810895 2.194297 4.324785 5.353748 2.714254 5.805254 6.269039 7.047594 7.441842 7.793865 5.420585 7.775172 8.491873 9.101451 6.354429 7.485051 9.682609 9.953152 3.755760 3.074899 1.787114 0.000000 4.054775 4.911548 2.147751 3.089019 2.895216 1.107241 2.200135 3.284189 3.532224 3.950771 3.960467 4.147788 4.872057 5.030457 5.352547 4.159872 5.740073 6.011787 6.540900 5.154719 5.868028 7.073281 7.301137 5.258184 3.966177 3.953187 2.867361 0.000000 5.096190 5.266480 2.147800 3.282899 3.376899 1.105555 2.224815 2.583469 2.805858 4.516659 3.815659 2.954714 4.692209 4.013274 4.778738 4.489361 5.888841 4.786037 6.011828 5.720687 6.326914 6.006149 6.533538 6.386817 3.711301 4.251878 3.884479 1.783632 0.000000 4.690651 5.783526 3.370895 3.401006 2.220324 2.223217 1.103704 4.557839 5.317203 4.637465 6.123376 5.709239 7.138743 6.780311 7.436423 6.308112 8.124406 7.492492 8.633394 7.406067 8.248528 8.666612 9.182034 6.119001 3.964663 2.736196 2.475008 2.442940 2.778840 0.000000 4.885577 5.252254 2.893168 2.821324 2.196382 2.197065 1.106579 3.654169 4.664834 4.328334 5.781047 4.950011 6.904559 6.212921 7.096606 6.106485 8.066829 6.862537 8.382200 7.390768 8.283455 8.171003 8.853032 6.361170 2.891617 2.483904 3.097042 3.084843 2.443114 1.788842 0.000000 4.135192 2.656874 2.093672 2.620867 4.078772 3.452916 4.296657 1.106784 2.170010 2.889074 2.851461 3.277159 4.227936 4.536762 4.929102 2.852699 5.209619 5.726615 6.341654 4.176851 5.199416 6.958004 7.216991 4.957970 2.534358 4.737383 4.652656 4.119516 3.655923 5.343594 4.402544 0.000000 5.075613 4.077831 2.157590 2.884411 3.908661 2.849088 3.550394 1.118888 2.153716 3.904442 3.494481 2.563625 4.661790 4.003784 4.873725 4.069376 5.928325 4.891108 6.257029 5.466092 6.264974 6.255680 6.837472 6.206409 2.596357 4.500955 4.732699 3.800577 2.627418 4.572840 3.303126 1.784962 0.000000 6.889079 6.081786 3.690841 4.876379 5.620539 3.708521 4.745307 2.695433 2.149623 5.889193 3.454891 1.098027 3.955974 2.183769 3.472531 4.660501 5.384420 2.695527 4.641015 5.900827 6.203272 4.091438 4.888205 7.971502 4.805411 6.339476 6.320090 4.381927 2.842084 5.486573 4.486678 3.530334 2.276876 0.000000 3.486987 2.674335 2.655975 3.347146 4.592723 3.869817 4.990400 2.597101 2.727796 2.853102 2.180177 4.103800 3.465810 4.937224 4.696581 1.092188 3.911797 6.342691 5.986977 2.161766 3.433311 7.323960 7.165748 3.843211 3.906733 5.474931 4.642579 3.930956 4.331119 5.816339 5.545503 2.251645 3.693770 4.814992 0.000000 8.157872 7.655847 6.557020 7.866250 8.791218 6.922885 8.464296 6.052812 4.699186 7.780655 3.465529 4.947103 2.190359 4.191862 2.763674 3.913498 1.094086 5.162351 2.674281 3.428543 2.150838 5.105302 4.022469 8.332309 8.410332 9.837831 8.768405 6.590960 6.693725 8.981871 8.965447 6.235825 6.842664 6.028066 5.005632 0.000000 9.160695 8.422157 5.976928 7.257800 7.863055 5.714354 6.775061 5.059435 4.088366 8.248470 4.920943 2.705506 4.680349 2.180253 3.469739 6.330542 5.968182 1.096729 3.918626 7.305811 7.149604 2.170411 3.438801 10.189054 7.235792 8.605194 8.488443 6.143160 4.686443 7.290032 6.500063 5.836611 4.710216 2.440502 6.788571 6.203393 0.000000 9.368677 8.813576 7.181772 8.618187 9.453434 7.292063 8.824608 6.513908 5.001208 8.852734 4.229849 4.677231 2.796634 3.458339 2.192051 5.187457 2.691517 3.915767 1.094145 5.118197 4.033188 3.434047 2.151725 9.784668 9.051750 10.482774 9.579313 7.067793 6.768213 9.290743 9.158681 6.908954 7.044984 5.613227 6.229074 1.996686 5.012492 0.000000 4.853062 4.444282 5.001469 5.628926 6.684612 5.966934 7.148165 5.017395 4.682250 4.768459 3.457775 5.892264 3.955103 6.236296 5.421677 2.168168 3.436173 7.646885 6.327113 1.095744 2.187127 8.286499 7.699244 4.471264 6.290612 7.583756 6.423973 5.664322 6.422346 7.797843 7.857015 4.652116 6.113785 6.821636 2.493592 4.327973 8.354044 6.127637 0.000000 7.131627 6.756948 6.556191 7.555110 8.531822 7.211046 8.625406 6.335122 5.404479 7.004190 3.944585 6.200267 3.458751 5.945422 4.695974 3.434534 2.166758 7.175409 5.050127 2.187863 1.095721 7.391296 6.438635 6.891146 8.209348 9.537157 8.303027 6.780247 7.358785 9.171359 9.299380 6.214968 7.346523 7.280918 4.337724 2.471409 8.110777 4.467988 2.519409 0.000000 11.076180 10.401020 8.041637 9.437150 10.042266 7.738761 8.939427 7.172173 5.910123 10.277737 6.246837 4.663914 5.428278 3.456178 3.962187 7.655648 6.325988 2.171159 3.442100 8.286242 7.698811 1.095398 2.188749 11.960533 9.540527 10.877287 10.527120 7.913092 6.749500 9.334929 8.803584 7.876806 7.031391 4.789000 8.372129 6.115850 2.508481 4.331341 9.381648 8.448693 0.000000 11.139831 10.539696 8.501240 9.973597 10.687571 8.358575 9.777064 7.718926 6.233226 10.504256 5.966604 5.374573 4.713008 3.931315 3.457700 7.189046 5.057909 3.430576 2.166818 7.395583 6.443366 2.186470 1.095637 11.765836 10.268486 11.654230 10.965437 8.271875 7.567035 10.169621 9.901915 8.280268 7.932743 5.966002 8.128365 4.465814 4.343813 2.470095 8.452985 6.936382 2.517395 0.000000 2.130259 2.765039 4.445703 4.124008 4.848448 5.456163 5.944880 5.167148 5.768762 2.745293 5.267732 7.137683 6.386057 8.027959 7.714792 3.971914 6.410553 9.420849 8.909371 4.067725 5.413969 10.391358 10.155941 1.103255 4.864901 5.445772 4.353153 5.260624 6.368224 6.530849 6.738418 4.715007 6.127727 7.712222 3.196187 7.422123 9.822245 8.976699 3.411925 5.851210 11.441058 11.062971 0.000000 2.059088 3.790471 5.142993 4.502749 4.672939 5.840233 5.932169 6.201875 6.974060 3.311719 6.656266 8.278700 7.795987 9.245564 9.043354 5.496083 7.887349 10.581429 10.249229 5.671672 6.949483 11.598410 11.441737 1.098886 5.310729 5.071204 3.907066 5.558061 6.890672 6.291090 6.803841 5.915135 7.043410 8.730165 4.693456 8.876758 10.895449 10.357194 5.061624 7.359123 12.613352 12.359609 1.816157 0.000000 2.134400 2.657501 5.033395 4.171495 4.777186 6.088424 6.167264 5.782463 6.737577 2.710151 6.538026 8.078007 7.801995 9.155792 9.047717 5.349845 7.992544 10.499204 10.330996 5.668015 7.064663 11.592244 11.510643 1.102755 4.658480 5.013617 4.383787 6.112898 7.067736 6.783391 6.822514 5.213397 6.537820 8.462930 4.383736 9.040626 10.753594 10.502357 5.050176 7.549132 12.604684 12.473762 1.797909 1.818739 0.000000 C21H21NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:24,22,23,20,21,7,18,19,16,17,5,6,12,8,14,9,15,11,13,4,10,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.3,19.3,21.3,23.1/rA:45OO1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s8;s1s2s4;s9;s9;s11;s12;s13s14;s11;s13;s14;s15;s16;s17s20;s18;s19s22;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4305663 0.1443816 0.1163393 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= 17391 NPrTT= 88977 LenC2= 15026 LenP2D= 47085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.56D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 271 271 272 272 272 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1016.34150301414 -1016.35748293396 -0.015979919821 -1016.55691775234 -0.199434818380 -1015.90914082332 0.647776929022 -1016.64169885014 -0.732558026824 -1016.69531938179 -0.053620531641 -1016.69867378536 -0.003354403579 -1016.69877951678 -0.000105731413 -1016.69879480989 -0.000015293116 -1016.69879966183 -0.000004851939 -1016.69894051855 -0.000140856718 -1016.69895346269 -0.000012944144 -1016.69895214720 0.000001315499 -1016.69895360975 -0.000001462553 -1016.69895366833 -0.000000058579 -1016.69895366936 -0.000000001037 -1016.69895366957 -0.000000000209 -1016.69895366961 -0.000000000036 -1016.69895366958 0.000000000025 -1016.69895367 19 1.011561297539e+03 -6.294845467546e+03 2.302436987281e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261064 IEndB= 261064 NGot= 402653184 MDV= 402488567 LenX= 402488567 LenY= 402408602 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652448 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 7.54D+02 1.63D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.69D+02 4.12D+00. 135 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 8.12D-01 9.73D-02. 135 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 3.01D-04 1.48D-03. 89 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 5.70D-08 2.32D-05. 7 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 7.53D-12 1.45D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 3.51D-15 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 639 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.552 37.720 270.047 12.130 -19.329 142.487 601.089 96.993 547.325 40.297 -59.044 268.571 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8347.400S 2018-02-21T20:14:26.000+01:00 -18.80967 -18.75974 -13.99280 -10.02534 -9.95213 -9.94380 -9.92402 -9.91731 -9.91558 -9.91435 -9.91353 -9.91192 -9.91146 -9.90537 -9.90495 -9.90407 -9.90378 -9.90219 -9.90159 -9.90059 -9.90000 -9.89934 -9.89922 -9.89503 -1.00901 -0.92944 -0.85064 -0.79867 -0.76628 -0.74116 -0.71399 -0.69830 -0.68981 -0.68088 -0.65451 -0.65084 -0.64753 -0.61048 -0.56671 -0.55752 -0.55268 -0.54230 -0.52434 -0.51715 -0.50103 -0.47597 -0.47069 -0.45574 -0.45290 -0.43315 -0.42531 -0.42436 -0.41939 -0.41231 -0.40144 -0.38925 -0.38372 -0.37725 -0.37579 -0.37227 -0.36837 -0.36593 -0.35994 -0.35277 -0.34422 -0.34276 -0.33585 -0.32536 -0.31692 -0.31331 -0.31301 -0.31106 -0.30494 -0.30408 -0.28851 -0.28551 -0.27770 -0.27277 -0.25888 -0.25109 -0.23199 -0.22687 -0.19966 -0.18976 -0.16252 -0.06691 -0.06014 -0.04967 -0.02701 0.00016 0.03199 0.03515 0.07377 0.07606 0.08727 0.09290 0.09766 0.10274 0.10579 0.11098 0.11571 0.12618 0.12965 0.13013 0.13564 0.13702 0.14027 0.14323 0.14778 0.15075 0.16221 0.16400 0.16588 0.17053 0.17694 0.18115 0.19148 0.19398 0.19637 0.20359 0.20936 0.21353 0.22110 0.22266 0.22700 0.22985 0.23418 0.24067 0.24486 0.24989 0.25612 0.25882 0.26435 0.26781 0.27101 0.27823 0.28548 0.29022 0.29210 0.29352 0.30048 0.31238 0.31386 0.32190 0.32979 0.33491 0.33845 0.33874 0.34487 0.34925 0.35887 0.36199 0.36614 0.37128 0.37406 0.37591 0.37872 0.38030 0.38442 0.38932 0.39093 0.40344 0.40778 0.41450 0.41728 0.42010 0.42288 0.42878 0.43163 0.43690 0.44476 0.44661 0.45197 0.46115 0.47223 0.48056 0.48635 0.49332 0.50037 0.51756 0.52495 0.52625 0.53621 0.55215 0.55620 0.56298 0.57825 0.58788 0.59366 0.60889 0.62125 0.62310 0.62681 0.63186 0.63703 0.64942 0.67000 0.67825 0.69986 0.71518 0.72097 0.73635 0.76345 0.77594 0.79988 0.80371 0.82315 0.82607 0.83590 0.85945 0.87528 0.89077 0.89983 0.90081 0.91908 0.92987 0.94001 0.95377 0.97070 0.97538 0.98078 0.98848 1.00528 1.00814 1.01849 1.02709 1.04221 1.05606 1.05816 1.06888 1.07530 1.09041 1.11689 1.12323 1.13824 1.14243 1.16371 1.17710 1.18659 1.19955 1.20801 1.22509 1.23340 1.25163 1.25454 1.28082 1.29228 1.34888 1.35879 1.41341 1.42815 1.46017 1.47580 1.49619 1.54482 1.57799 1.72902 1.74684 22.28938 22.40662 22.46368 22.50138 22.51192 22.52905 22.57421 22.59982 22.60754 22.61305 22.63298 22.64654 22.67311 22.67781 22.69033 22.70667 22.72929 22.76695 22.78746 22.80240 22.82214 31.54788 41.51167 41.56492 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N 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 H H H -0.261919 -0.261275 -0.153175 -0.114680 -0.490555 -0.381647 -0.450425 -0.620182 0.450780 0.257729 0.212680 -0.823877 0.245278 0.442226 0.167223 -0.354622 -0.406422 -0.468712 -0.357265 -0.278666 -0.265535 -0.251760 -0.258413 -0.502121 0.229583 0.231092 0.253809 0.230984 0.229092 0.230539 0.209603 0.263019 0.220983 0.240322 0.276685 0.223530 0.243534 0.222682 0.222605 0.225693 0.228572 0.226756 0.239925 0.232137 0.244191 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 N C C C C C C C C C C C C C C C C C C C C C -0.261919 -0.261275 -0.153175 0.114903 -0.005654 0.078429 -0.010283 -0.136181 0.450780 0.257729 0.212680 -0.583555 0.245278 0.442226 0.167223 -0.077937 -0.182892 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