Gaussian 09 GINC-KIMIK2023 CBGUSER 000245137 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 332.2662999999998 0 1 AuxInfo=1/0/N:27,26,24,25,18,20,19,21,16,17,11,13,12,14,23,22,9,4,6,5,7,15,3,8,10,2,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.3,25.3,26.1/rA:45OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s3;s1s7s8;s4;s5;s6;s7;s2s8;s9;s9;s11;s12;s13s18;s14s19;s1;s15s22;s16;s17;s24s25;s22;s3;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20305.inp" -scrdir="/scratch/" chk=000245137.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 000245137 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 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 R49 1 1 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 22 22 23 24 24 25 25 26 27 27 27 10 22 15 4 5 9 28 6 11 7 12 8 13 10 14 10 15 16 17 18 29 19 30 20 31 21 32 23 24 33 25 34 20 35 21 36 37 38 23 27 39 26 40 26 41 42 43 44 45 1.3974 1.3921 1.215 1.5171 1.5167 1.5186 1.1294 1.4111 1.404 1.4091 1.4039 1.4718 1.4082 1.4705 1.4063 1.3565 1.492 1.4043 1.4022 1.3949 1.0889 1.3956 1.0896 1.3939 1.0935 1.394 1.0914 1.4699 1.3969 1.0889 1.3976 1.0916 1.3989 1.0882 1.4001 1.0901 1.0888 1.0886 1.3432 1.4808 1.0897 1.3984 1.0884 1.398 1.0894 1.0875 1.1008 1.1025 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 4 5 5 9 3 3 6 3 3 7 4 4 8 5 5 10 6 6 10 3 3 16 1 1 7 4 4 18 5 5 19 6 6 20 7 7 21 2 2 8 9 9 24 9 9 25 11 11 20 12 12 21 13 13 18 14 14 19 1 1 23 15 15 22 16 16 26 17 17 26 24 24 25 22 22 22 43 43 44 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 25 25 25 26 26 26 27 27 27 27 27 27 22 5 9 28 9 28 28 6 11 11 7 12 12 8 13 13 10 14 14 10 15 15 16 17 17 7 8 8 18 29 29 19 30 30 20 31 31 21 32 32 8 23 23 24 33 33 25 34 34 20 35 35 21 36 36 18 37 37 19 38 38 23 27 27 22 39 39 26 40 40 26 41 41 25 42 42 43 44 45 44 45 45 118.7032 107.8484 114.5058 108.1236 112.8868 108.5203 104.696 122.3704 118.0418 119.5797 121.3774 119.5622 119.0557 121.9335 119.0977 118.9679 120.3909 120.1032 119.5055 121.8618 118.1285 120.0087 119.5442 120.9845 119.3913 107.942 122.8986 129.1559 120.7394 119.8542 119.4062 120.5432 119.8414 119.6152 120.7842 119.3821 119.8183 120.2269 119.377 120.3961 123.6894 122.1714 114.1361 120.2116 120.2245 119.5635 120.1717 120.3147 119.5098 119.8133 120.0739 120.1123 120.2772 119.8572 119.8656 119.984 119.8887 120.1264 119.7912 120.1136 120.0951 121.9918 108.3972 129.6106 122.1776 115.4058 122.4165 120.2484 119.7782 119.9734 120.314 119.6295 120.0563 119.6606 120.1887 120.1506 111.96 111.6227 111.279 107.6238 107.5197 106.5651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 10 10 5 5 9 9 28 28 4 4 9 9 28 28 4 4 5 5 28 28 3 3 11 11 3 3 6 6 3 3 12 12 3 3 7 7 4 4 13 13 4 4 8 8 5 5 14 14 5 5 10 10 6 6 15 15 6 6 10 10 3 3 17 17 3 3 16 16 4 4 29 29 5 5 30 30 6 6 31 31 7 7 32 32 2 2 8 8 9 9 33 33 9 9 34 34 11 11 35 35 12 12 36 36 1 1 27 27 1 1 1 23 23 23 16 16 40 40 17 17 41 41 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 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 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 10 10 22 22 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 11 11 11 11 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 10 10 10 10 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 20 20 20 20 21 21 21 21 23 23 23 23 27 27 27 27 27 27 26 26 26 26 26 26 26 26 7 8 23 27 6 11 6 11 6 11 7 12 7 12 7 12 16 17 16 17 16 17 8 13 8 13 18 29 18 29 10 14 10 14 19 30 19 30 10 15 10 15 20 31 20 31 1 8 1 8 21 32 21 32 1 7 1 7 2 23 2 23 24 33 24 33 25 34 25 34 20 35 20 35 21 36 21 36 18 37 18 37 19 38 19 38 22 39 22 39 26 40 26 40 26 41 26 41 13 37 13 37 14 38 14 38 15 39 15 39 43 44 45 43 44 45 25 42 25 42 24 42 24 42 -177.5665 3.0543 -2.4917 177.7053 -65.9214 113.0432 60.6488 -120.3866 176.9162 -4.1192 64.4605 -114.743 -63.0512 117.7452 -178.6346 2.1619 -161.0333 22.2382 -37.1115 146.16 80.7387 -95.9898 -1.0419 179.3106 -179.9911 0.3614 -179.0426 1.1064 -0.0481 -179.8992 0.4118 -179.8164 179.6193 -0.6089 179.5075 -0.344 0.2854 -179.5661 42.0114 -137.6494 -138.3406 41.9985 -0.4752 178.0953 179.8667 -1.5627 138.6303 -42.0419 -41.1429 138.185 0.55 -179.4333 -179.6762 0.3405 179.3103 0.0719 -1.0351 179.7265 -2.3835 178.2521 177.9492 -1.4152 -177.2933 2.9553 -0.5122 179.7363 177.3247 -3.3815 0.5913 179.8851 -0.1608 -179.9292 179.691 -0.0775 0.1025 -179.8966 179.9543 -0.0448 0.2703 179.941 -178.294 1.3767 -0.1583 179.7069 179.8248 -0.31 -177.4097 2.6436 1.9655 -177.9812 0.1872 -179.886 179.9402 -0.133 -0.3466 179.4844 -179.6461 0.1849 0.0505 -179.6194 179.8189 0.149 -0.1679 179.9669 179.8312 -0.034 -0.0507 179.8923 179.7067 -0.3504 -179.8571 59.413 -59.5013 0.3597 -120.3701 120.7155 0.0627 -179.959 -179.864 0.1144 0.0168 -179.9616 -179.8135 0.2082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 270 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= 19701 NPrTT= 102096 LenC2= 17707 LenP2D= 56421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.97D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00502 0.00681 0.01023 0.01150 0.01265 0.01429 0.01484 0.01567 0.01648 0.01765 0.01794 0.01857 0.01910 0.01990 0.02040 0.02068 0.02074 0.02077 0.02083 0.02086 0.02091 0.02092 0.02103 0.02109 0.02114 0.02116 0.02117 0.02118 0.02119 0.02122 0.02128 0.02133 0.02142 0.02147 0.02231 0.02327 0.03205 0.04241 0.05940 0.06434 0.07437 0.07476 0.07631 0.14541 0.15388 0.15924 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16012 0.16031 0.16057 0.16138 0.17647 0.21397 0.21760 0.21970 0.22001 0.22023 0.22072 0.22502 0.22730 0.23115 0.23638 0.24353 0.24570 0.24678 0.24795 0.24999 0.25316 0.25705 0.27299 0.29496 0.29971 0.30587 0.31252 0.32304 0.33280 0.33417 0.33607 0.34164 0.34404 0.34633 0.34680 0.34714 0.34791 0.34841 0.34861 0.34892 0.34929 0.34940 0.34958 0.34976 0.35002 0.35025 0.35103 0.35891 0.38287 0.39050 0.41010 0.41424 0.41653 0.41829 0.42322 0.43794 0.44259 0.44607 0.45034 0.45259 0.45334 0.45712 0.45756 0.45879 0.46033 0.46194 0.46351 0.46441 0.48092 0.48837 0.54325 0.75507 RFO step: Lambda=-4.83270918D-08. 1 2 0.00080042 0.00000036 0.00000021 0.00000012 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 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.67261 2.64405 2.41582 2.89106 2.89002 2.92213 2.09525 2.69803 2.67487 2.69736 2.67433 2.80994 2.69031 2.79014 2.68766 2.62667 2.83185 2.68025 2.67799 2.66523 2.07256 2.66670 2.07196 2.66197 2.06302 2.66048 2.06706 2.77069 2.66935 2.07180 2.66949 2.06989 2.67121 2.07035 2.67344 2.07017 2.06981 2.06952 2.58578 2.83462 2.06481 2.67181 2.07157 2.67125 2.07083 2.07090 2.08063 2.08891 2.08833 2.10601 1.89041 2.00354 1.86316 1.98626 1.86283 1.84804 2.11698 2.07913 2.08685 2.11191 2.09756 2.07371 2.13888 2.06987 2.07443 2.11768 2.08578 2.07956 2.13248 2.07123 2.07920 2.09798 2.11221 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0.00015 0.00019 0.00001 0.00004 -0.00010 -0.00008 0.00009 0.00009 0.00015 0.00015 0.00004 0.00003 -0.00001 -0.00003 -0.00011 -0.00012 -0.00016 -0.00016 0.00010 0.00023 0.00014 0.00027 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00008 -0.00003 -0.00021 -0.00016 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00019 -0.00002 0.00004 -0.00004 0.00001 0.00001 -0.00003 -0.00006 0.00001 0.00005 0.00000 0.00003 0.00000 0.00001 0.00006 0.00005 0.00006 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00005 0.00009 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00007 0.00003 -0.00016 0.00001 -0.00006 0.00004 0.00017 -0.00011 0.00013 -0.00001 0.00001 -0.00003 0.00001 0.00004 0.00004 -0.00008 0.00003 -0.00006 0.00003 0.00002 -0.00012 0.00010 0.00006 -0.00005 0.00002 0.00011 -0.00017 0.00006 -0.00001 -0.00004 0.00004 0.00004 -0.00004 0.00000 -0.00003 0.00000 0.00003 0.00004 -0.00003 0.00000 -0.00008 0.00009 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00014 -0.00015 -0.00001 0.00009 -0.00008 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00008 -0.00002 -0.00001 0.00005 0.00006 0.00001 0.00010 -0.00010 0.00025 0.00024 -0.00026 0.00005 -0.00045 -0.00014 -0.00033 -0.00001 0.00007 -0.00012 0.00031 0.00012 0.00012 -0.00008 -0.00055 -0.00092 -0.00071 -0.00108 -0.00059 -0.00096 0.00033 0.00033 0.00001 0.00001 -0.00025 -0.00015 0.00006 0.00015 -0.00016 -0.00004 0.00003 0.00015 0.00012 0.00011 -0.00007 -0.00008 0.00008 0.00001 0.00008 0.00001 -0.00004 -0.00011 -0.00003 -0.00010 0.00039 0.00061 0.00027 0.00049 -0.00016 -0.00011 -0.00004 0.00001 -0.00034 -0.00059 -0.00026 -0.00052 0.00059 0.00054 0.00052 0.00047 -0.00012 -0.00011 0.00024 0.00025 0.00016 0.00000 -0.00020 -0.00036 -0.00010 -0.00003 -0.00020 -0.00013 -0.00001 0.00004 0.00001 0.00005 -0.00001 -0.00004 0.00006 0.00003 0.00008 0.00004 0.00003 -0.00001 -0.00038 -0.00036 -0.00034 -0.00031 -0.00008 -0.00011 -0.00009 -0.00012 0.00001 0.00000 0.00017 0.00016 0.00007 0.00011 0.00000 0.00003 0.00001 0.00004 -0.00004 0.00000 -0.00001 -0.00004 -0.00001 -0.00004 -0.00018 -0.00018 -0.00017 -0.00019 -0.00018 -0.00017 -0.00012 0.00001 -0.00009 0.00004 0.00015 0.00002 0.00017 0.00004 0.00020 -0.00005 0.00006 -0.00004 0.00002 0.00002 -0.00004 -0.00006 0.00001 0.00006 0.00001 0.00005 0.00002 -0.00001 0.00007 0.00007 0.00006 0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00003 0.00001 0.00001 0.00002 0.00004 0.00001 0.00002 0.00001 0.00001 0.00001 0.00006 0.00008 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00008 0.00003 -0.00017 0.00001 -0.00007 0.00004 0.00019 -0.00013 0.00013 0.00001 0.00001 -0.00002 0.00001 0.00004 0.00003 -0.00007 0.00004 -0.00006 0.00003 0.00000 -0.00009 0.00009 0.00005 -0.00005 0.00002 0.00010 -0.00018 0.00009 -0.00001 -0.00003 0.00004 0.00004 -0.00005 0.00001 -0.00003 0.00000 0.00003 0.00004 -0.00004 0.00000 -0.00008 0.00007 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00004 0.00000 0.00003 -0.00003 -0.00003 0.00001 0.00002 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00003 0.00014 -0.00017 -0.00003 0.00010 -0.00007 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00008 -0.00002 -0.00001 0.00005 0.00006 0.00002 0.00007 -0.00014 0.00036 0.00033 -0.00033 -0.00005 -0.00054 -0.00025 -0.00039 -0.00011 0.00007 -0.00014 0.00033 0.00012 0.00012 -0.00009 -0.00053 -0.00087 -0.00070 -0.00104 -0.00058 -0.00092 0.00039 0.00028 0.00011 -0.00001 -0.00021 -0.00013 0.00006 0.00015 -0.00016 -0.00010 0.00004 0.00011 0.00015 0.00012 -0.00005 -0.00008 0.00011 0.00008 0.00022 0.00020 -0.00003 -0.00007 -0.00014 -0.00018 0.00048 0.00070 0.00042 0.00064 -0.00011 -0.00008 -0.00005 -0.00002 -0.00045 -0.00071 -0.00042 -0.00068 0.00068 0.00077 0.00066 0.00074 -0.00010 -0.00009 0.00023 0.00024 0.00014 -0.00002 -0.00020 -0.00035 -0.00009 -0.00005 -0.00017 -0.00014 0.00000 0.00002 0.00003 0.00005 0.00000 -0.00003 0.00004 0.00001 0.00006 0.00003 0.00003 -0.00001 -0.00046 -0.00038 -0.00055 -0.00047 -0.00008 -0.00010 -0.00009 -0.00011 0.00001 -0.00001 0.00016 0.00015 0.00005 0.00009 0.00002 0.00005 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00007 0.00005 -0.00003 -0.00018 -0.00018 -0.00017 -0.00022 -0.00021 -0.00021 -0.00011 0.00002 -0.00009 0.00004 0.00015 0.00001 0.00016 0.00003 2.67281 2.64400 2.41588 2.89102 2.89003 2.92215 2.09521 2.69797 2.67489 2.69742 2.67434 2.80999 2.69033 2.79013 2.68773 2.62674 2.83192 2.68027 2.67795 2.66523 2.07258 2.66670 2.07199 2.66197 2.06302 2.66049 2.06704 2.77065 2.66938 2.07182 2.66951 2.06991 2.67124 2.07036 2.67346 2.07018 2.06982 2.06953 2.58585 2.83470 2.06483 2.67182 2.07158 2.67127 2.07084 2.07091 2.08062 2.08891 2.08833 2.10608 1.89044 2.00338 1.86318 1.98619 1.86286 1.84822 2.11685 2.07925 2.08686 2.11192 2.09754 2.07372 2.13892 2.06990 2.07437 2.11772 2.08571 2.07959 2.13248 2.07114 2.07928 2.09803 2.11217 2.06990 1.91820 2.12244 2.24196 2.11719 2.07541 2.09055 2.11888 2.07425 2.08995 2.11599 2.07810 2.08908 2.11022 2.07494 2.09799 2.14906 2.11497 2.01913 2.10851 2.08814 2.08652 2.10634 2.09056 2.08620 2.08242 2.09789 2.10285 2.08853 2.09554 2.09907 2.09384 2.08949 2.09983 2.08881 2.09453 2.09983 2.10135 1.94866 2.23309 2.13724 2.04899 2.09694 2.09811 2.08968 2.09540 2.10085 2.08671 2.09562 2.08263 2.10043 2.10012 1.92633 1.93540 1.93060 1.89768 1.89836 1.87415 3.13374 0.02590 0.00554 3.13390 -1.16493 1.95417 1.07594 -2.08815 3.11801 -0.04607 1.14988 -1.99129 -1.10068 2.04134 -3.13286 0.00916 -2.78754 0.43967 -0.59565 2.63157 1.44506 -1.61091 -0.00769 3.13575 -3.12669 0.01675 -3.12653 0.02404 -0.00704 -3.13966 -0.01468 3.10705 3.12649 -0.03496 -3.12320 0.00267 0.01882 -3.13851 0.73616 -2.43114 -2.40729 0.70860 -0.02071 3.11580 3.12267 -0.02401 2.49124 -0.68706 -0.63056 2.47432 0.02939 -3.12179 -3.13162 0.00038 3.06950 -0.03156 -0.04627 3.13586 0.06870 -3.08089 -3.09780 0.03579 -3.06638 0.08096 -0.00836 3.13899 3.06717 -0.08863 0.00985 3.13723 0.00060 -3.13424 3.13315 -0.00170 0.00376 3.13567 -3.12197 0.00994 0.01454 -3.13325 -3.12193 0.01346 -0.00668 3.12948 -3.13856 -0.00240 3.12768 -0.00821 -0.00608 3.14122 0.00292 -3.13986 3.13877 -0.00402 -0.00594 3.13039 -3.13336 0.00298 -0.00423 -3.13959 3.13060 -0.00476 -0.00998 3.13706 3.14132 0.00517 -0.01434 3.12139 -3.14034 -0.00461 -3.13621 1.04293 -1.03445 -0.00909 -2.11313 2.09267 0.00118 -3.13923 -3.13922 0.00356 0.00032 3.14072 -3.13599 0.00442 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000010 0.005267 0.000800 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.158018e-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 R46 R47 R48 R49 1 1 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 22 22 23 24 24 25 25 26 27 27 27 10 22 15 4 5 9 28 6 11 7 12 8 13 10 14 10 15 16 17 18 29 19 30 20 31 21 32 23 24 33 25 34 20 35 21 36 37 38 23 27 39 26 40 26 41 42 43 44 45 1.4143 1.3992 1.2784 1.5299 1.5293 1.5463 1.1088 1.4277 1.4155 1.4274 1.4152 1.487 1.4236 1.4765 1.4222 1.39 1.4986 1.4183 1.4171 1.4104 1.0968 1.4112 1.0964 1.4087 1.0917 1.4079 1.0938 1.4662 1.4126 1.0964 1.4126 1.0953 1.4135 1.0956 1.4147 1.0955 1.0953 1.0951 1.3683 1.5 1.0927 1.4139 1.0962 1.4136 1.0958 1.0959 1.101 1.1054 1.1051 -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 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 10 4 4 4 5 5 9 3 3 6 3 3 7 4 4 8 5 5 10 6 6 10 3 3 16 1 1 7 4 4 18 5 5 19 6 6 20 7 7 21 2 2 8 9 9 24 9 9 25 11 11 20 12 12 21 13 13 18 14 14 19 1 1 23 15 15 22 16 16 26 17 17 26 24 24 25 22 22 22 43 43 44 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 25 25 25 26 26 26 27 27 27 27 27 27 22 5 9 28 9 28 28 6 11 11 7 12 12 8 13 13 10 14 14 10 15 15 16 17 17 7 8 8 18 29 29 19 30 30 20 31 31 21 32 32 8 23 23 24 33 33 25 34 34 20 35 35 21 36 36 18 37 37 19 38 38 23 27 27 22 39 39 26 40 40 26 41 41 25 42 42 43 44 45 44 45 45 120.6653 108.3124 114.7945 106.7515 113.8042 106.7322 105.8848 121.2942 119.1253 119.5677 121.0037 120.1815 118.8148 122.5488 118.5949 118.8562 121.3342 119.5062 119.1499 122.1822 118.6726 119.1292 120.2053 121.0209 118.5952 109.8992 121.6173 128.4497 121.307 118.9139 119.7771 121.4004 118.8489 119.7447 121.2388 119.0664 119.6942 120.9044 118.8871 120.2062 123.1362 121.1748 115.6873 120.8091 119.6415 119.5487 120.685 119.7819 119.5282 119.3141 120.1987 120.486 119.6659 120.0646 120.2672 119.9679 119.7178 120.3134 119.6796 120.0074 120.3122 120.3968 111.6421 127.9561 122.4569 117.3923 120.15 120.2132 119.7307 120.0561 120.3689 119.5606 120.0698 119.3264 120.3451 120.3285 110.3757 110.8915 110.6158 108.7261 108.7651 107.3801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 10 10 5 5 9 9 28 28 4 4 9 9 28 28 4 4 5 5 28 28 3 3 11 11 3 3 6 6 3 3 12 12 3 3 7 7 4 4 13 13 4 4 8 8 5 5 14 14 5 5 10 10 6 6 15 15 6 6 10 10 3 3 17 17 3 3 16 16 4 4 29 29 5 5 30 30 6 6 31 31 7 7 32 32 2 2 8 8 9 9 33 33 9 9 34 34 11 11 35 35 12 12 36 36 1 1 27 27 1 1 1 23 23 23 16 16 40 40 17 17 41 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 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 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 10 10 22 22 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 11 11 11 11 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 10 10 10 10 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 20 20 20 20 21 21 21 21 23 23 23 23 27 27 27 27 27 27 26 26 26 26 26 26 26 7 8 23 27 6 11 6 11 6 11 7 12 7 12 7 12 16 17 16 17 16 17 8 13 8 13 18 29 18 29 10 14 10 14 19 30 19 30 10 15 10 15 20 31 20 31 1 8 1 8 21 32 21 32 1 7 1 7 2 23 2 23 24 33 24 33 25 34 25 34 20 35 20 35 21 36 21 36 18 37 18 37 19 38 19 38 22 39 22 39 26 40 26 40 26 41 26 41 13 37 13 37 14 38 14 38 15 39 15 39 43 44 45 43 44 45 25 42 25 42 24 42 24 179.5462 1.4924 0.2965 179.5405 -66.7265 111.9684 61.6773 -119.6278 178.6715 -2.6336 65.8791 -114.0846 -63.0831 116.9532 -179.5062 0.5301 -159.6842 25.2413 -34.0881 150.8373 82.8287 -92.2459 -0.4633 179.6494 -179.1526 0.9602 -179.1247 1.3846 -0.4069 -179.8976 -0.832 178.0268 179.1322 -2.009 -178.9547 0.1458 1.0808 -179.8187 42.1727 -139.2985 -137.9403 40.5884 -1.1849 178.5259 178.9236 -1.3655 142.7104 -39.4058 -36.1524 141.7314 1.6902 -178.8609 -179.4259 0.023 175.8956 -1.7676 -2.6266 179.7102 3.8971 -176.5664 -177.5284 2.0081 -175.6853 4.644 -0.4924 179.8369 175.7281 -5.0774 0.5759 179.7705 0.0396 -179.576 179.526 -0.0896 0.2154 179.6593 -178.8772 0.5667 0.833 -179.5201 -178.876 0.7708 -0.3862 179.3044 -179.8278 -0.1372 179.229 -0.4483 -0.3174 180.0053 0.1722 -179.8951 179.8431 -0.2242 -0.341 179.3587 -179.5376 0.1621 -0.2456 -179.8903 179.3689 -0.2758 -0.5716 179.7387 179.9856 0.296 -0.822 178.8467 -179.9308 -0.2621 -179.6811 59.7657 -59.2595 -0.5081 -121.0612 119.9136 0.0738 -179.8657 -179.8587 0.2018 0.0099 179.9493 -179.6883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.2662999999998 AuxInfo=1/0/N:27,26,24,25,18,20,19,21,16,17,11,13,12,14,23,22,9,4,6,5,7,15,3,8,10,2,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.3,25.3,26.1/rA:45OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s3;s1s7s8;s4;s5;s6;s7;s2s8;s9;s9;s11;s12;s13s18;s14s19;s1;s15s22;s16;s17;s24s25;s22;s3;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.078490 0.000000 4.121144 4.939318 0.000000 4.416816 4.115576 1.517065 0.000000 3.535908 5.464555 1.516717 2.452020 0.000000 3.773385 2.874617 2.566098 1.411081 3.097447 0.000000 2.319729 4.930478 2.551818 3.067256 1.409148 3.063910 0.000000 2.419113 2.390307 3.002034 2.520758 3.150559 1.471769 2.553743 0.000000 3.933840 4.726386 1.518569 2.553170 2.529426 3.184238 3.154428 3.148329 0.000000 1.397409 3.586959 2.942914 3.052993 2.498928 2.472655 1.470496 1.356518 3.100359 0.000000 5.795953 5.015393 2.505076 1.404011 3.464181 2.432766 4.283538 3.796142 3.613357 4.414149 0.000000 4.656175 6.841176 2.524340 3.493489 1.403865 4.332054 2.424469 4.515508 3.588675 3.776845 4.132004 0.000000 4.822462 2.827127 3.842682 2.430420 4.374727 1.408229 4.287319 2.481291 4.498473 3.633522 2.788999 5.488060 0.000000 2.746164 5.979777 3.839554 4.355997 2.439518 4.287914 1.406302 3.693482 4.459918 2.485361 5.451959 2.796341 5.353948 0.000000 2.864287 1.215018 4.296814 3.745663 4.585554 2.542207 3.886450 1.492033 4.067268 2.467956 4.893691 5.968018 3.000580 4.882886 0.000000 3.981783 5.689597 2.526081 3.828170 2.926988 4.392811 3.416141 4.031174 1.404276 3.562547 4.898725 3.706805 5.763920 4.454356 4.866157 0.000000 4.502142 4.133436 2.542596 2.917854 3.768132 3.270428 4.216094 3.304781 1.402243 3.727844 3.813085 4.909601 4.341367 5.580029 3.778071 2.423030 0.000000 6.517035 4.987677 3.801385 2.432929 4.635955 2.813703 5.220341 4.285006 4.808976 5.146587 1.394919 5.326152 2.418389 6.314245 5.142329 6.152177 4.763741 0.000000 4.877559 7.621213 3.813618 4.655669 2.430977 5.258308 2.797599 5.235278 4.770201 4.268012 5.323387 1.395552 6.344531 2.417229 6.650075 4.677664 6.112617 6.390776 0.000000 6.104864 4.032151 4.324060 2.808062 5.005969 2.436213 5.220605 3.769564 5.168334 4.829313 2.417230 5.907557 1.393851 6.270918 4.351406 6.515876 4.983806 1.398888 6.841468 0.000000 4.090788 7.252552 4.331454 5.009990 2.814903 5.243817 2.427897 4.905502 5.127608 3.767406 5.891626 2.424508 6.290522 1.393987 6.194135 4.995445 6.396751 6.829856 1.400131 7.005054 0.000000 1.392117 3.564812 5.061915 5.162999 4.761126 4.276341 3.634124 2.804708 4.620795 2.399863 6.525428 5.972810 5.109525 4.106566 2.463327 4.724714 4.807751 7.089144 6.265372 6.478743 5.464783 0.000000 2.392416 2.353484 5.144105 4.923456 5.177445 3.838204 4.223948 2.486057 4.683009 2.776719 6.187331 6.512413 4.418856 4.957840 1.469933 5.103160 4.511057 6.555558 7.002476 5.792291 6.335737 1.343237 0.000000 4.574257 6.084886 3.813827 4.966977 4.293753 5.372945 4.592387 4.844813 2.428470 4.465084 6.024095 5.071515 6.681002 5.557321 5.331956 1.396896 2.795427 7.208641 5.956407 7.491807 6.171127 4.996246 5.335990 0.000000 5.031311 4.664785 3.824751 4.306150 4.904421 4.503496 5.212962 4.259766 2.426814 4.596637 5.182329 6.005177 5.503379 6.491961 4.362495 2.793906 1.397580 6.070057 7.136341 6.208621 7.348868 5.072860 4.772299 2.417590 0.000000 5.067451 5.634823 4.325564 5.163654 5.120847 5.422826 5.374277 4.945349 2.807970 4.918336 6.146289 6.077055 6.574278 6.486802 5.112244 2.423819 2.424854 7.178244 7.074882 7.364414 7.256503 5.165871 5.182561 1.398397 1.397989 0.000000 2.330659 4.903746 6.264506 6.545460 5.804061 5.733717 4.619869 4.264162 5.712645 3.649982 7.928847 6.869259 6.577420 4.757943 3.887652 5.505418 5.966228 8.546854 6.958924 7.949399 6.013090 1.480804 2.556051 5.555985 6.010080 5.812402 0.000000 5.194593 5.918775 1.129398 2.154756 2.159675 3.465827 3.460922 4.102571 2.109925 4.049872 2.535220 2.572834 4.583731 4.598954 5.369732 2.914451 3.049308 3.929853 3.967573 4.769412 4.800315 6.163618 6.249730 4.162821 4.258571 4.711097 7.322604 0.000000 6.476352 6.007615 2.688458 2.163111 3.675038 3.420406 4.758156 4.679731 3.811265 5.121546 1.088904 4.035270 3.877869 5.870620 5.834625 4.969232 4.136438 2.150139 5.292676 3.400985 6.095216 7.302172 7.063252 6.110108 5.456582 6.319283 8.651880 2.235079 0.000000 5.610423 7.447098 2.720198 3.723508 2.163383 4.818941 3.414349 5.227598 3.802413 4.658649 4.054800 1.089558 5.916152 3.885858 6.673820 3.958169 5.070110 5.309565 2.153489 6.122861 3.408670 6.878675 7.327617 5.294688 6.168895 6.267373 7.814112 2.289330 3.672791 0.000000 4.848948 2.329601 4.727438 3.420282 5.125343 2.165605 4.769606 2.678713 5.219211 3.878386 3.882213 6.294271 1.093485 5.716512 2.710994 6.406101 4.965362 3.408575 7.027230 2.157384 6.779073 4.889813 4.047860 7.214317 5.974171 7.030214 6.312971 5.565621 4.971027 6.829717 0.000000 2.492646 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6.094921 4.744101 5.153164 3.446956 4.811454 2.173098 3.953352 5.225389 2.690384 6.317596 3.904096 5.786395 1.093839 4.878141 5.147586 6.292074 7.078894 3.434653 6.840506 2.174429 3.676328 4.681756 6.143054 7.128826 7.070311 4.156298 5.564589 6.835209 5.000453 5.946513 0.000000 4.085299 6.371060 2.766740 4.216154 2.636614 4.822525 3.119905 4.423324 2.179849 3.663691 5.295032 3.124297 6.241700 3.880402 5.431740 1.096352 3.433776 6.610819 3.902575 7.009523 4.226240 5.104970 5.665628 2.173659 3.913380 3.440023 5.863301 3.083522 5.291096 3.450373 6.889995 4.619728 0.000000 5.145359 3.810675 2.785169 2.605567 4.175628 2.917439 4.673767 3.360675 2.179453 4.147088 3.247702 5.332565 3.721854 6.092245 3.806072 3.433960 1.095338 4.002248 6.608088 4.202206 6.929488 5.458475 4.897663 3.915546 2.172670 3.440058 6.796326 3.225912 3.670067 5.414933 4.394983 6.681556 4.343941 0.000000 7.687034 6.030747 4.717898 3.452990 5.567860 3.948679 6.275324 5.434841 5.760455 6.301988 2.178056 6.094170 3.439426 7.350356 6.273903 7.110950 5.676932 1.095580 7.182798 2.183975 7.754641 8.285695 7.700443 8.170007 6.956200 8.109522 9.771061 4.620445 2.506140 5.911490 4.339842 8.049401 7.471128 4.815354 0.000000 6.025416 8.812817 4.729695 5.605745 3.453105 6.320256 3.934333 6.379097 5.722631 5.410438 6.111674 2.177243 7.375181 3.435521 7.806116 5.564448 7.100040 7.190762 1.095487 7.759261 2.182625 7.424045 8.181250 6.824212 8.125742 8.014210 8.122550 4.644121 5.917719 2.503973 8.088688 4.344031 4.653307 7.505853 7.779050 0.000000 7.004879 4.546859 5.462700 3.933322 6.116280 3.455141 6.267985 4.676831 6.291950 5.812472 3.433816 6.995278 2.171107 7.285023 5.049033 7.652756 6.037881 2.181896 7.904141 1.095297 8.037593 7.262236 6.442761 8.609928 7.210264 8.422380 8.720787 5.859824 4.342824 7.192443 2.492457 7.671724 8.094617 5.112915 2.522194 8.697754 0.000000 4.793395 8.244700 5.472987 6.148374 3.943923 6.311592 3.452216 5.886748 6.249954 4.672184 7.009740 3.438448 7.312921 2.173383 7.085607 6.006334 7.566132 7.913009 2.182824 8.044241 1.095145 6.102547 7.089375 7.139204 8.493619 8.313825 6.501694 5.879437 7.194855 4.344766 7.720028 2.505890 5.134236 8.005039 8.699348 2.519625 8.909804 0.000000 3.394168 2.633571 6.232843 5.934121 6.336385 4.752061 5.361041 3.498781 5.717354 3.905618 7.137333 7.683869 5.113166 6.047191 2.194928 6.090056 5.472838 7.381164 8.174875 6.476769 7.449564 2.137316 1.092652 6.223264 5.617572 5.998726 2.849683 7.312665 8.052515 8.489882 4.552996 5.654063 6.597748 5.544533 8.430503 9.265562 6.980864 8.103173 0.000000 5.200858 7.036234 4.744850 6.005231 5.008074 6.398409 5.222416 5.767167 3.450490 5.221373 7.090698 5.619272 7.744915 5.960227 6.246326 2.175522 3.916465 8.323460 6.326430 8.607837 6.476592 5.706707 6.174438 1.096227 3.436289 2.180194 6.132162 5.051939 7.117317 5.846973 8.243943 6.422299 2.496886 5.011761 9.187150 7.018067 9.645350 7.260649 6.816482 0.000000 6.064513 4.834096 4.751986 5.002609 5.960298 5.111971 6.271692 4.992746 3.446794 5.566221 5.721588 7.086358 5.899246 7.584735 4.892097 3.912845 2.173430 6.444343 8.271714 6.522441 8.488469 6.019960 5.472255 3.436056 1.095835 2.179753 7.025344 5.137472 6.007317 7.181672 6.302466 8.030300 5.009181 2.493100 7.190751 9.159844 7.318693 9.507102 5.797097 4.346249 0.000000 6.099598 6.401622 5.490261 6.314514 6.289768 6.522883 6.500413 6.006415 3.946347 6.015441 7.269565 7.213576 7.621995 7.547603 6.026961 3.444816 3.445910 8.272340 8.177807 8.427510 8.323885 6.142349 6.091767 2.182996 2.182555 1.095871 6.718361 5.843535 7.411623 7.366410 8.016563 7.938159 4.345804 4.344792 9.089139 8.981340 9.342978 9.219163 6.444677 2.516547 2.516012 0.000000 3.346394 5.034907 7.265097 7.392795 6.924647 6.405821 5.713062 4.935103 6.691625 4.575586 8.746940 8.058950 7.064040 5.887878 4.185464 6.547856 6.839718 9.232630 8.187397 8.471664 7.194276 2.147637 2.725384 6.554357 6.843851 6.705254 1.101023 8.335993 9.545415 8.999332 6.619942 5.201704 6.752050 7.243107 10.322521 9.201701 9.084855 7.581279 2.548753 6.766948 7.252602 7.022107 0.000000 2.685982 5.624339 6.898407 7.120918 6.200379 6.234903 4.847260 4.794343 6.621682 4.038729 8.475500 7.141272 6.986367 4.635174 4.533196 6.410832 7.115663 9.033183 7.004863 8.361863 5.847188 2.157435 3.296208 6.710119 7.384916 7.196451 1.105404 7.942923 9.223501 8.170381 6.646887 3.770174 6.335441 7.552930 10.116622 7.956731 9.028480 6.067892 3.620128 6.865348 7.998411 7.689310 1.793220 0.000000 2.677827 5.609066 6.466239 6.947091 5.975156 6.255249 4.839259 4.793011 5.826199 4.026759 8.358487 6.961523 7.219412 4.906229 4.524741 5.369048 6.244895 9.094033 7.017147 8.583841 6.076241 2.153742 3.286908 5.364088 6.239157 5.817907 1.105098 7.457121 9.000378 7.885591 7.035815 4.333052 5.398898 6.870123 10.185715 7.973152 9.363440 6.453775 3.605319 5.394460 6.863209 6.172701 1.793408 1.781279 0.000000 0.2091611 0.2018849 0.1826739 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= 298 298 298 298 298 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 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= 19701 NPrTT= 102096 LenC2= 17622 LenP2D= 55885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.12D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 297 297 297 297 297 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1111.99937150159 -1111.48246586424 0.516905637346 -1111.92193610111 -0.439470236872 -1112.11190024264 -0.189964141523 -1112.38451241380 -0.272612171164 -1112.40836991379 -0.023857499986 -1112.42061302654 -0.012243112752 -1112.42264825575 -0.002035229208 -1112.42279275915 -0.000144503400 -1112.42285338071 -0.000060621565 -1112.42285787728 -0.000004496569 -1112.42304034935 -0.000182472073 -1112.42305373936 -0.000013390007 -1112.42304884191 0.000004897446 -1112.42305409791 -0.000005255999 -1112.42305432049 -0.000000222575 -1112.42305432414 -0.000000003655 -1112.42305432437 -0.000000000226 -1112.42305432430 0.000000000065 -1112.42305432440 -0.000000000097 -1112.42305432 20 1.108088785610e+03 -7.382172740143e+03 2.764920140742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 939524096 MDV= 939331459 LenX= 939331459 LenY= 939237382 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. 4.40183279e-01 -1.50391606e+00 1.07037184e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001383511 0.004079804 -0.000825933 -0.021722243 0.082899192 -0.006888374 -0.008260668 -0.002589040 0.007088624 -0.006127371 -0.004071015 0.009330241 -0.008517167 -0.000178967 0.008304193 0.005021095 -0.002882621 -0.002638914 -0.001781274 0.010033757 -0.002336430 -0.006736316 0.017060846 0.000790054 -0.001016725 -0.000475275 -0.003181342 0.003264958 -0.026626483 0.003533972 -0.002050937 -0.002175492 0.002576703 -0.003275951 0.000812436 0.002563679 0.005872539 0.006422181 -0.008826895 0.006954850 -0.000293584 -0.005787833 0.024053577 -0.075051261 0.003851069 -0.000279882 -0.004594851 0.000273087 -0.004338347 0.006056699 -0.001517455 -0.010502545 0.003459513 0.001249070 -0.006220194 -0.010846707 0.002449911 -0.004873212 0.006357044 -0.006092148 0.001964455 -0.008277418 -0.005191929 0.011200990 -0.021646842 -0.001650352 -0.007003954 0.021820988 -0.000372805 0.005935180 -0.006774784 0.004047790 0.000942317 0.010035350 0.001554775 0.008127050 0.003348814 0.005317217 0.018130642 0.000228507 -0.002928686 0.005138501 0.000919930 -0.011562579 -0.001339342 -0.002612730 0.004144830 -0.002327120 0.001010653 0.003642217 -0.001127268 -0.001423493 0.000695076 0.001007997 0.000310552 -0.001202759 -0.001188277 -0.004421031 -0.001232854 -0.001690260 0.001022577 -0.000863309 -0.004940610 0.001540436 0.001102280 -0.001795957 -0.003387810 0.000962317 -0.001993117 0.002837818 -0.002849580 0.000599594 -0.003661766 -0.002512789 0.004213372 -0.001145876 -0.000674523 0.003424120 -0.003538702 0.002238318 0.000832634 0.004347041 0.000600892 0.004689939 0.001787870 0.002970060 -0.000597288 0.001811427 -0.000223986 -0.001776097 -0.001227966 -0.001563289 -0.001275199 -0.000299721 0.001638390 0.082899192 0.011648688 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1112.43743732809 -1112.43744710226 -0.000009774172 -1112.43744708280 0.000000019465 -1112.43744712291 -0.000000040112 -1112.43744715571 -0.000000032801 -1112.43744716119 -0.000000005481 -1112.43744716144 -0.000000000248 -1112.43744716145 -0.000000000015 -1112.43744716145 -0.000000000001 -1112.43744716 9 1.106780543037e+03 -7.309070056265e+03 2.729166967806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 939524096 MDV= 939331459 LenX= 939331459 LenY= 939237382 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 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 V V V V V V V V V V V V V V V V V -18.839381 -18.726345 -9.994366 -9.991265 -9.976329 -9.931791 -9.930672 -9.929400 -9.924481 -9.919378 -9.918598 -9.918172 -9.917955 -9.916793 -9.916350 -9.915591 -9.913897 -9.912766 -9.905021 -9.903116 -9.902062 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13232 0.85933 0.94808 0.90332 1.02656 1.20225 1.21359 0.19357 0.36579 0.42321 1.13253 0.85916 0.97309 0.87005 1.29817 1.04460 1.02354 0.43620 0.22957 0.38143 1.17423 0.81379 0.71171 0.76649 0.90393 0.87265 0.88381 0.19334 0.20747 0.13248 1.17439 0.81372 0.75197 0.43346 0.91139 0.81452 0.85485 -0.08625 0.05243 -0.08933 1.17441 0.81371 0.75527 0.42750 0.83041 0.89957 0.84364 -0.02231 -0.06381 -0.08729 1.17431 0.81371 0.74767 0.48257 0.87894 0.86160 0.87200 -0.09604 0.03315 -0.05495 1.17429 0.81371 0.74898 0.47234 0.86067 0.89659 0.86765 0.01286 -0.06893 0.00008 1.17430 0.81368 0.74023 0.54971 0.90321 0.89993 0.80988 -0.02648 -0.09965 0.25744 1.17442 0.81390 0.75266 0.42284 0.84753 0.92250 0.80240 -0.07087 -0.29203 0.15484 1.17445 0.81355 0.76390 0.46596 0.73930 0.96368 0.81498 0.00834 0.03581 0.20292 1.17437 0.81398 0.75098 0.55636 0.90358 0.84011 0.87674 0.11175 0.19427 0.23523 1.17437 0.81397 0.75143 0.56182 0.84752 0.90669 0.86503 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0.75528 0.53179 0.86162 0.93789 0.80442 0.06029 0.13447 0.16157 1.17442 0.81416 0.75434 0.53968 0.87662 0.91160 0.81537 0.16260 -0.00889 0.21228 1.17416 0.81432 0.72464 0.72782 0.87409 0.93644 0.93590 0.15470 0.21629 0.21844 0.51340 0.25249 0.51687 0.24741 0.51590 0.24116 0.51358 0.21271 0.51475 0.22499 0.51619 0.23986 0.51450 0.22778 0.51612 0.25608 0.51560 0.25266 0.51585 0.25434 0.51553 0.25157 0.50803 0.23338 0.51657 0.26066 0.51594 0.25587 0.51612 0.25741 0.50763 0.24952 0.50454 0.25161 0.50386 0.24437 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.267997 -0.248341 -0.659907 0.368829 0.428881 0.287034 0.221758 -0.022268 0.471820 0.017119 -0.457367 -0.456127 -0.365865 -0.382280 0.131971 -0.407939 -0.404065 -0.240759 -0.232779 -0.268651 -0.249682 0.345226 -0.450204 -0.238713 -0.235851 -0.252198 -0.776805 0.234109 0.235722 0.242939 0.273712 0.260260 0.243953 0.257728 0.227795 0.231741 0.229813 0.232900 0.258584 0.222779 0.228189 0.226476 0.242848 0.243844 0.251770 0.00000 4.13349332e-01 -1.68148864e+00 -9.66927028e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0506 -4.2739 -0.0025 4.4012 -132.6818 -155.6281 -151.0248 -2.6874 -6.9103 4.3457 13.7631 -9.1832 -4.5799 -2.6874 -6.9103 4.3457 25.7108 -93.8325 -20.4760 -32.5816 15.8965 -7.0358 28.1094 -3.4534 10.8654 24.8447 -3561.2357 -3608.5133 -3163.3207 -36.2221 -106.6499 78.1633 160.7293 75.5389 35.3640 -1195.3705 -1028.9798 -1076.0127 -52.9008 50.0848 -1.4680 0 -1112.4374472 4.206E-9 1.385E-5 10.2325269,-6.827494,-3.4050329,-1.9980225,-5.1376129,3.2309413 C01 [X(C25H18O2)] 0.4133493 -1.6814886 -0.0009669 @ 0.000046315 -0.000008203 -0.000016513 -0.000009693 0.000036593 -0.000002861 -0.000011835 0.000005011 0.000010846 -0.000006143 -0.000009904 0.000014738 -0.000019307 -0.000003955 0.000003367 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AuxInfo=1/0/N:27,26,24,25,18,20,19,21,16,17,11,13,12,14,23,22,9,4,6,5,7,15,3,8,10,2,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.3,25.3,26.1/rA:45OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s3;s1s7s8;s4;s5;s6;s7;s2s8;s9;s9;s11;s12;s13s18;s14s19;s1;s15s22;s16;s17;s24s25;s22;s3;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000245137 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C25H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 332.2662999999998 0 1 AuxInfo=1/0/N:27,26,24,25,18,20,19,21,16,17,11,13,12,14,23,22,9,4,6,5,7,15,3,8,10,2,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.3,25.3,26.1/rA:45OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s3;s1s7s8;s4;s5;s6;s7;s2s8;s9;s9;s11;s12;s13s18;s14s19;s1;s15s22;s16;s17;s24s25;s22;s3;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18175.inp" -scrdir="/scratch/" chk=000245137-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 000245137 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 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| 0.000311 0.000061 0.085746 0.023755 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.618218e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2360.6850715927 306 720 306 92 92 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 0 332.2662999999998 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7.566132 7.913009 2.182824 8.044241 1.095144 6.102547 7.089375 7.139204 8.493619 8.313825 6.501694 5.879437 7.194855 4.344766 7.720027 2.505890 5.134235 8.005038 8.699348 2.519624 8.909804 0.000000 3.394167 2.633571 6.232843 5.934121 6.336385 4.752061 5.361041 3.498781 5.717354 3.905618 7.137333 7.683869 5.113166 6.047191 2.194929 6.090056 5.472838 7.381164 8.174875 6.476769 7.449564 2.137317 1.092652 6.223265 5.617573 5.998726 2.849684 7.312666 8.052515 8.489882 4.552996 5.654063 6.597747 5.544533 8.430503 9.265562 6.980864 8.103172 0.000000 5.200858 7.036235 4.744851 6.005231 5.008074 6.398410 5.222416 5.767167 3.450490 5.221374 7.090698 5.619272 7.744915 5.960227 6.246326 2.175522 3.916466 8.323460 6.326431 8.607837 6.476592 5.706708 6.174438 1.096227 3.436289 2.180194 6.132163 5.051939 7.117317 5.846973 8.243944 6.422300 2.496887 5.011761 9.187151 7.018067 9.645350 7.260649 6.816483 0.000000 6.064514 4.834097 4.751987 5.002610 5.960298 5.111971 6.271693 4.992747 3.446794 5.566222 5.721589 7.086358 5.899247 7.584735 4.892097 3.912845 2.173431 6.444343 8.271715 6.522441 8.488469 6.019961 5.472256 3.436056 1.095836 2.179754 7.025345 5.137473 6.007318 7.181672 6.302467 8.030301 5.009182 2.493100 7.190752 9.159845 7.318693 9.507102 5.797097 4.346249 0.000000 6.099598 6.401622 5.490261 6.314514 6.289768 6.522883 6.500413 6.006415 3.946347 6.015442 7.269565 7.213576 7.621995 7.547603 6.026961 3.444816 3.445910 8.272339 8.177807 8.427510 8.323885 6.142350 6.091766 2.182995 2.182555 1.095871 6.718361 5.843535 7.411623 7.366410 8.016563 7.938160 4.345804 4.344792 9.089139 8.981341 9.342978 9.219163 6.444677 2.516547 2.516012 0.000000 3.346393 5.034907 7.265097 7.392796 6.924647 6.405822 5.713063 4.935103 6.691625 4.575587 8.746941 8.058950 7.064040 5.887878 4.185465 6.547856 6.839719 9.232630 8.187397 8.471664 7.194276 2.147637 2.725384 6.554358 6.843852 6.705254 1.101023 8.335994 9.545416 8.999332 6.619943 5.201704 6.752050 7.243107 10.322521 9.201701 9.084855 7.581280 2.548754 6.766948 7.252603 7.022107 0.000000 2.685982 5.624339 6.898407 7.120919 6.200379 6.234904 4.847261 4.794344 6.621683 4.038729 8.475501 7.141273 6.986367 4.635175 4.533196 6.410832 7.115664 9.033184 7.004864 8.361863 5.847189 2.157435 3.296207 6.710119 7.384916 7.196451 1.105403 7.942923 9.223502 8.170381 6.646886 3.770175 6.335441 7.552929 10.116622 7.956732 9.028480 6.067893 3.620128 6.865348 7.998411 7.689309 1.793220 0.000000 2.677827 5.609066 6.466240 6.947091 5.975156 6.255249 4.839259 4.793011 5.826198 4.026759 8.358488 6.961523 7.219413 4.906230 4.524741 5.369049 6.244895 9.094033 7.017148 8.583841 6.076241 2.153742 3.286908 5.364088 6.239158 5.817906 1.105098 7.457121 9.000378 7.885591 7.035815 4.333053 5.398897 6.870123 10.185715 7.973152 9.363441 6.453775 3.605319 5.394460 6.863209 6.172700 1.793409 1.781279 0.000000 C25H18O2 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 0 332.2662999999998 AuxInfo=1/0/N:27,26,24,25,18,20,19,21,16,17,11,13,12,14,23,22,9,4,6,5,7,15,3,8,10,2,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.3,25.3,26.1/rA:45OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s3;s1s7s8;s4;s5;s6;s7;s2s8;s9;s9;s11;s12;s13s18;s14s19;s1;s15s22;s16;s17;s24s25;s22;s3;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2091611 0.2018849 0.1826739 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= 19701 NPrTT= 102096 LenC2= 17622 LenP2D= 55885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.12D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 297 297 297 297 297 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1112.02315149374 -1112.02630506948 -0.003153575748 -1111.83577460040 0.190530469088 -1112.13671131741 -0.300936717018 -1112.33704317860 -0.200331861182 -1112.41474364074 -0.077700462139 -1112.43217617522 -0.017432534484 -1112.43668263469 -0.004506459466 -1112.43738150508 -0.000698870389 -1112.43756839148 -0.000186886401 -1112.43758962365 -0.000021232173 -1112.43741927495 0.000170348696 -1112.43743090264 -0.000011627681 -1112.43740874016 0.000022162477 -1112.43743330336 -0.000024563203 -1112.43743466023 -0.000001356868 -1112.43743467435 -0.000000014121 -1112.43743467532 -0.000000000972 -1112.43743467540 -0.000000000072 -1112.43743467539 0.000000000001 -1112.43743467546 -0.000000000066 -1112.43743468 21 1.106780753062e+03 -7.309070569425e+03 2.729167310094e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303724 IEndB= 303724 NGot= 939524096 MDV= 939330955 LenX= 939330955 LenY= 939236878 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= 939523336 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 8.60D+02 1.47D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 3.03D+02 3.67D+00. 135 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 1.42D+00 9.12D-02. 135 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 6.04D-04 1.51D-03. 109 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 1.76D-07 3.09D-05. 20 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 1.77D-11 2.47D-07. 3 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 7.27D-15 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 672 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.067 -14.253 307.889 -1.298 0.730 205.379 592.311 -82.352 703.213 16.487 17.670 357.601 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10955.500S 2018-01-22T21:16:42.000+01:00 -18.83938 -18.72634 -9.99437 -9.99126 -9.97632 -9.93178 -9.93067 -9.92938 -9.92449 -9.91937 -9.91861 -9.91817 -9.91796 -9.91679 -9.91635 -9.91559 -9.91388 -9.91277 -9.90503 -9.90313 -9.90204 -9.90095 -9.90068 -9.89997 -9.89932 -9.89855 -9.89584 -1.02392 -0.92099 -0.81061 -0.78282 -0.77139 -0.75695 -0.73918 -0.72934 -0.69595 -0.68256 -0.67976 -0.67108 -0.66668 -0.65063 -0.61373 -0.60758 -0.57475 -0.54911 -0.54288 -0.54043 -0.53492 -0.53044 -0.51473 -0.48490 -0.46856 -0.46401 -0.45358 -0.44123 -0.42915 -0.42782 -0.41745 -0.40875 -0.40613 -0.40142 -0.39443 -0.39043 -0.38455 -0.37920 -0.37387 -0.36948 -0.36845 -0.36344 -0.35607 -0.35276 -0.34546 -0.33568 -0.33399 -0.32969 -0.32435 -0.31787 -0.31208 -0.30542 -0.30428 -0.30017 -0.29392 -0.28767 -0.27174 -0.23779 -0.23473 -0.22650 -0.22048 -0.21732 -0.21324 -0.19990 -0.18529 -0.08819 -0.06830 -0.05100 -0.04175 -0.03375 -0.03085 -0.02538 -0.01323 0.05115 0.06797 0.08196 0.08471 0.08884 0.09675 0.10388 0.10737 0.11097 0.11403 0.11662 0.12302 0.12973 0.13467 0.13642 0.14007 0.14203 0.14495 0.15187 0.15434 0.15907 0.15930 0.16190 0.16915 0.17878 0.18496 0.18889 0.19348 0.19509 0.20255 0.21234 0.21530 0.22267 0.22614 0.22726 0.23146 0.23421 0.24196 0.24857 0.25013 0.25773 0.26367 0.26919 0.27360 0.27580 0.28020 0.28458 0.29101 0.29403 0.30342 0.30741 0.31189 0.31214 0.32177 0.33031 0.33251 0.33763 0.34067 0.34991 0.35220 0.35530 0.35865 0.36199 0.36327 0.36844 0.37165 0.37496 0.37576 0.38116 0.38801 0.39247 0.39539 0.39661 0.39909 0.40477 0.41061 0.41333 0.41700 0.42214 0.42596 0.43381 0.44254 0.44440 0.45086 0.45676 0.45849 0.45970 0.46651 0.47426 0.48128 0.48760 0.50070 0.50398 0.50697 0.51393 0.52856 0.53626 0.54075 0.55203 0.55275 0.56690 0.57315 0.57567 0.58676 0.59311 0.60610 0.60914 0.61991 0.62265 0.62967 0.63478 0.63955 0.64365 0.65296 0.67027 0.67613 0.69437 0.70453 0.71638 0.72451 0.72605 0.73974 0.75152 0.77015 0.78232 0.80499 0.83176 0.84278 0.84416 0.85560 0.86704 0.88710 0.89165 0.90159 0.91121 0.92259 0.93457 0.93844 0.94642 0.95200 0.96619 0.96888 0.97880 0.98587 0.99829 1.01170 1.02853 1.02952 1.03579 1.05080 1.06326 1.06535 1.07712 1.09638 1.10400 1.13057 1.13358 1.14490 1.15749 1.17488 1.20552 1.21290 1.22130 1.23490 1.24874 1.27139 1.29164 1.29918 1.31711 1.33096 1.34754 1.37647 1.41293 1.45490 1.50257 1.52474 1.53882 1.72790 1.76747 22.26223 22.37917 22.43280 22.43640 22.51193 22.54365 22.56676 22.56779 22.57406 22.58924 22.60570 22.61865 22.63049 22.65829 22.67646 22.69002 22.70181 22.70551 22.71232 22.72724 22.75095 22.76663 22.78528 22.79527 22.80684 41.51548 41.59089 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.267862 -0.248384 -0.660149 0.368999 0.428632 0.286826 0.222009 -0.021667 0.471990 0.016645 -0.457428 -0.456081 -0.365769 -0.382416 0.131911 -0.407732 -0.404151 -0.240757 -0.232832 -0.268673 -0.249680 0.345137 -0.450056 -0.238797 -0.235847 -0.252163 -0.776799 0.234085 0.235750 0.242951 0.273671 0.260284 0.243836 0.257704 0.227791 0.231770 0.229852 0.232917 0.258542 0.222818 0.228174 0.226454 0.242851 0.243861 0.251785 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 25 26 27 O O C C C C C C C C C C C C C C C C C C C C C C C C C -0.267862 -0.248384 -0.426064 0.368999 0.428632 0.286826 0.222009 -0.021667 0.471990 0.016645 -0.221678 -0.213130 -0.092098 -0.122132 0.131911 -0.163896 -0.146447 -0.012966 -0.001062 -0.038821 -0.016763 0.345137 -0.191514 -0.015979 -0.007673 -0.025709 -0.038303 0.00000 -8.16196432e-01 1.52324253e+00 -1.09762578e-01 3.00067038e+02 -1.42531584e+01 3.07889051e+02 -1.29779882e+00 7.30302231e-01 2.05378813e+02 -10.5124 -1.8969 -0.0007 -0.0002 0.0004 7.7428 31.7838 36.3142 47.0761 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.7047 36.2765 47.0584 63.9977 68.5484 90.4065 102.5030 124.3160 147.0989 169.2092 172.2565 181.1790 225.5406 234.4313 254.1829 278.3689 304.1168 322.7869 332.8351 352.4344 388.5682 402.6989 408.4517 447.7538 471.6378 484.8134 496.0678 514.8419 523.1712 563.4569 567.0928 600.6821 608.3838 613.1461 619.5318 627.5846 639.8089 665.1138 687.9892 703.8710 734.0709 738.9591 749.1076 760.0662 769.2443 771.5191 817.6572 847.0865 856.9821 858.6449 867.0743 873.9043 885.0621 895.4466 908.8186 932.4351 948.9438 958.4028 967.6400 983.1956 986.9398 990.7151 992.2338 997.0169 1006.8895 1027.5079 1043.3041 1049.7633 1051.2510 1065.7918 1084.7251 1116.2773 1121.3350 1164.9437 1166.9968 1171.4536 1177.0399 1179.3999 1193.5907 1203.8706 1206.7742 1215.1707 1226.4761 1247.4085 1252.9272 1302.3706 1308.0679 1319.1790 1330.6107 1353.9762 1376.2030 1377.7471 1384.8046 1403.0731 1427.2097 1434.0810 1437.9204 1453.6134 1463.5241 1478.7515 1481.3789 1490.2902 1544.4258 1551.1127 1580.1098 1583.5705 1589.7355 1607.1180 1608.0938 1612.6103 1657.7247 2976.3064 2991.6635 3072.2654 3117.6026 3117.7301 3118.4733 3123.1904 3127.2845 3136.4399 3138.0578 3138.4677 3147.2882 3154.8957 3157.3770 3162.5223 3170.5377 3181.2799 3186.5287 4.1456 4.5113 7.0252 5.0933 4.8171 4.3306 4.5642 1.2306 4.1375 3.7348 3.5885 4.0097 5.4506 5.2149 5.4286 4.4044 4.6999 4.4815 6.3441 5.3588 5.0788 2.8649 5.4360 3.8635 3.4862 3.9497 4.4634 9.2978 4.2679 4.4703 5.5147 4.4479 4.5188 5.8466 5.9351 5.7398 6.5018 5.4590 5.3811 2.0654 3.6540 1.7944 2.1633 3.4750 1.5712 1.8185 3.9227 2.8428 1.9161 1.5886 1.6557 1.5116 2.5607 2.8617 4.0683 1.5164 1.4465 1.4879 4.4918 1.3887 1.3355 5.4547 1.3403 1.3403 1.8971 2.2903 2.3997 2.2296 1.5322 3.2182 1.6744 2.0597 2.2334 3.1934 2.5136 1.0514 1.0934 1.1828 1.1186 1.7056 3.5837 1.9455 1.7860 1.9202 1.5056 1.5068 1.6496 2.3243 1.6130 4.4606 7.6625 6.4538 5.2949 1.2665 2.2240 2.2689 2.3648 1.0439 1.0839 2.5317 2.2028 2.6467 9.7280 9.0967 6.6394 7.2955 6.1739 6.1946 6.3050 6.0749 7.4859 1.0830 1.0377 1.0977 1.0989 1.0873 1.0848 1.0870 1.0871 1.0898 1.0920 1.0893 1.0958 1.0943 1.0974 1.1013 1.0993 1.0931 1.0954 0.0025 0.0035 0.0092 0.0123 0.0133 0.0209 0.0283 0.0112 0.0527 0.0630 0.0627 0.0775 0.1634 0.1689 0.2066 0.2011 0.2561 0.2751 0.4141 0.3922 0.4518 0.2737 0.5343 0.4564 0.4569 0.5470 0.6471 1.4520 0.6883 0.8362 1.0449 0.9456 0.9854 1.2950 1.3422 1.3320 1.5681 1.4228 1.5007 0.6029 1.1601 0.5773 0.7152 1.1828 0.5478 0.6378 1.5452 1.2019 0.8291 0.6901 0.7334 0.6801 1.1818 1.3519 1.9798 0.7768 0.7674 0.8052 2.4780 0.7909 0.7664 3.1544 0.7775 0.7850 1.1332 1.4247 1.5389 1.4476 0.9977 2.1538 1.1608 1.5122 1.6546 2.5534 2.0169 0.8501 0.8925 0.9693 0.9389 1.4564 3.0749 1.6926 1.5829 1.7604 1.3925 1.5058 1.6630 2.3831 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