Gaussian 09 GINC-KIMIK2022 CBGUSER 000264255 EM64L-G09RevD.01 27-Feb-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 268.22409999999985 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,16,14,9,10,12,11,13,8,7,15,4,5,6,3,2,1/E:(1,2)(3,4,5,6)(10,11,12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:42OCC3C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s3;s4;s5;s6;s5;s6;s8;s1s7;s9s14;s10;s11;s12;s13;s17s19;s18s20;s2;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4676.inp" -scrdir="/scratch/" chk=000264255.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 000264255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 15 42 3 5 6 23 4 8 7 9 10 12 11 13 15 24 25 14 26 16 27 17 28 18 29 19 30 20 31 16 32 33 34 35 21 36 22 37 21 38 22 39 40 41 1.4337 0.976 1.5193 1.5186 1.5192 1.1307 1.4112 1.4031 1.5035 1.404 1.4044 1.4023 1.4057 1.4012 1.5339 1.1083 1.1129 1.3964 1.0917 1.396 1.0888 1.3969 1.0893 1.3961 1.0886 1.3977 1.09 1.3985 1.0902 1.3972 1.0884 1.1072 1.1037 1.0882 1.3987 1.0889 1.3992 1.0888 1.398 1.0888 1.3972 1.0889 1.0877 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 3 3 3 5 5 6 2 2 4 3 3 7 2 2 10 2 2 11 4 4 4 15 15 24 3 3 14 4 4 16 5 5 17 6 6 18 5 5 19 6 6 20 8 8 16 1 1 1 7 7 33 9 9 14 10 10 21 11 11 22 12 12 21 13 13 22 17 17 19 18 18 20 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 42 5 6 23 6 23 23 4 8 8 7 9 9 10 12 12 11 13 13 15 24 25 24 25 25 14 26 26 16 27 27 17 28 28 18 29 29 19 30 30 20 31 31 16 32 32 7 33 34 33 34 34 14 35 35 21 36 36 22 37 37 21 38 38 22 39 39 19 40 40 20 41 41 110.8547 111.3433 112.1669 107.3519 112.1957 107.2456 106.1514 120.6198 120.27 119.1079 122.1563 119.53 118.3135 118.8512 121.7138 119.435 118.4003 122.256 119.3436 110.7359 110.581 111.2442 110.4054 109.5362 104.1555 120.9282 119.8056 119.2657 120.7855 119.7044 119.51 120.1892 120.1207 119.6894 120.2701 120.0186 119.7105 120.1632 120.0636 119.7728 120.1825 120.2987 119.518 119.9082 119.9151 120.1766 110.5967 102.5817 109.3762 112.3429 112.0745 109.439 119.735 120.061 120.2039 120.2211 119.7986 119.9803 120.2004 119.8535 119.9461 120.2745 119.7507 119.9748 120.3264 119.6804 119.9931 119.7168 120.1195 120.1637 119.6764 120.1146 120.209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 42 42 5 5 6 6 23 23 3 3 6 6 23 23 3 3 5 5 23 23 2 2 8 8 2 2 4 4 3 3 3 9 9 9 3 3 7 7 2 2 12 12 2 2 10 10 2 2 13 13 2 2 11 11 4 4 4 24 24 24 25 25 25 3 3 26 26 4 4 27 27 5 5 28 28 6 6 29 29 5 5 30 30 6 6 31 31 8 8 32 32 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 39 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 15 15 15 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 7 33 34 4 8 4 8 4 8 10 12 10 12 10 12 11 13 11 13 11 13 7 9 7 9 14 26 14 26 15 24 25 15 24 25 16 27 16 27 17 28 17 28 19 30 19 30 18 29 18 29 20 31 20 31 1 33 34 1 33 34 1 33 34 16 32 16 32 14 35 14 35 21 36 21 36 22 37 22 37 21 38 21 38 22 39 22 39 9 35 9 35 19 40 19 40 20 41 20 41 17 40 17 40 18 41 18 41 61.2027 -178.7988 -62.6975 -79.3747 100.0753 153.9587 -26.5913 37.727 -142.823 146.6007 -33.5128 -86.7484 93.1381 29.4344 -150.6791 -76.5217 103.5796 157.2727 -22.626 40.4318 -139.4668 0.1073 -179.7063 -179.349 0.8374 179.792 0.055 -0.7497 179.5133 -89.199 148.0914 32.8614 90.6168 -32.0929 -147.3228 -0.4151 179.7169 179.7642 -0.1039 179.9774 0.2956 0.0882 -179.5936 179.9265 0.1749 -0.1876 -179.9392 -179.7061 0.6205 0.1956 -179.4778 179.5952 -0.0629 -0.3025 -179.9606 164.1536 50.1964 -73.5115 -73.0347 173.008 49.3002 41.0989 -72.8584 163.4337 0.2246 -179.7395 179.963 -0.0011 -0.1145 179.9734 179.7538 -0.1582 0.0592 -179.9262 179.7424 -0.243 0.0102 179.9691 179.6846 -0.3565 0.1403 -179.8382 179.8927 -0.0858 0.2052 -179.7303 179.8659 -0.0695 0.2126 -179.8754 -179.8234 0.0885 -0.1075 179.9135 179.8778 -0.1012 -0.11 179.8373 179.9311 -0.1216 0.0079 179.9869 179.9863 -0.0347 0.0026 -179.9446 179.9379 -0.0094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75988 LenC2= 13476 LenP2D= 43307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.68D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00283 0.00434 0.00615 0.00711 0.01210 0.01416 0.01431 0.01441 0.01543 0.01983 0.02031 0.02040 0.02078 0.02080 0.02081 0.02084 0.02087 0.02091 0.02106 0.02109 0.02110 0.02115 0.02116 0.02117 0.02118 0.02120 0.02121 0.02125 0.02129 0.02133 0.02143 0.02229 0.04185 0.04742 0.05041 0.05474 0.05911 0.06467 0.06579 0.09307 0.12019 0.12331 0.13770 0.15879 0.15946 0.15965 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16018 0.16033 0.16333 0.19145 0.19830 0.21371 0.21943 0.21992 0.22000 0.22004 0.22010 0.22103 0.22652 0.23446 0.23706 0.24106 0.24428 0.24637 0.25560 0.29323 0.29790 0.30406 0.30532 0.31429 0.32119 0.32359 0.32743 0.32971 0.33361 0.33672 0.34783 0.34854 0.34892 0.34930 0.34936 0.34945 0.34950 0.34957 0.34976 0.34986 0.35007 0.35047 0.35087 0.35098 0.39604 0.41535 0.41578 0.41617 0.41701 0.41839 0.43036 0.44880 0.45184 0.45423 0.45548 0.45573 0.45720 0.45786 0.45883 0.46068 0.46134 0.46265 0.48910 0.52194 RFO step: Lambda=-8.36599593D-09. 1 2 0.00067333 0.00000020 0.00000012 0.00000002 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 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 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 2.77736 1.87188 2.91557 2.91090 2.91121 2.09425 2.70198 2.67824 2.87904 2.67949 2.68212 2.67748 2.68228 2.67670 2.93084 2.09484 2.08591 2.66886 2.06956 2.66790 2.07426 2.66718 2.07376 2.66695 2.07422 2.67282 2.07048 2.67275 2.07017 2.66811 2.07070 2.08481 2.09911 2.07075 2.67413 2.07104 2.67418 2.07114 2.67067 2.07137 2.67013 2.07128 2.07088 2.07084 1.90278 1.96102 1.96619 1.86962 1.96240 1.85220 1.84185 2.10195 2.10563 2.07481 2.13340 2.07706 2.07205 2.07735 2.13652 2.06897 2.07555 2.13943 2.06807 1.94963 1.91032 1.95398 1.89379 1.89141 1.86173 2.12066 2.07753 2.08492 2.12305 2.07362 2.08647 2.11099 2.08233 2.08986 2.11177 2.08270 2.08870 2.10632 2.08606 2.09073 2.10678 2.08666 2.08965 2.08900 2.09340 2.10078 1.96269 1.82024 1.94036 1.93329 1.91910 1.88472 2.08177 2.09880 2.10261 2.09584 2.09212 2.09522 2.09552 2.09243 2.09523 2.09983 2.08888 2.09447 2.10011 2.08870 2.09437 2.08442 2.09879 2.09996 2.08412 2.09883 2.10022 1.05356 -3.13381 -1.10695 -1.34435 1.75397 2.70073 -0.48413 0.68306 -2.50181 2.64782 -0.52257 -1.39527 1.71752 0.60996 -2.56043 -1.36097 1.76299 2.68483 -0.47439 0.67333 -2.48589 -0.07686 3.10492 3.10725 0.00585 -3.10333 0.05163 -0.00434 -3.13257 -1.54003 2.64540 0.58488 1.56148 -0.53627 -2.59679 -0.00485 -3.13703 -3.10768 0.04333 3.11346 -0.02515 -0.00046 -3.13906 -3.11138 0.04356 0.00154 -3.12671 3.12334 -0.01419 -0.00135 -3.13888 -3.12222 0.03466 0.00182 -3.12449 3.05147 1.02239 -1.05943 -1.12429 3.12981 1.04799 0.89087 -1.13822 3.06315 0.00162 -3.13911 3.12979 -0.01094 0.00211 -3.13913 3.13422 -0.00702 -0.00149 3.13681 3.13711 -0.00778 -0.00039 3.13685 3.13714 -0.00882 -0.00069 -3.13902 3.12752 -0.01080 -0.00056 -3.13781 3.12572 -0.01153 -0.00043 3.14080 3.14029 -0.00166 0.00234 3.13892 -3.13595 0.00062 0.00166 3.13723 -3.13556 0.00001 -0.00127 -3.13784 3.13705 0.00048 -0.00120 -3.13676 3.13604 0.00047 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00005 -0.00036 -0.00030 -0.00034 -0.00046 -0.00039 -0.00043 0.00004 0.00002 0.00013 0.00011 -0.00012 -0.00011 0.00002 0.00004 0.00016 0.00013 0.00001 -0.00002 -0.00006 -0.00010 0.00007 0.00004 0.00010 0.00006 -0.00004 -0.00007 0.00020 0.00012 0.00015 0.00019 0.00011 0.00013 0.00017 0.00009 0.00011 -0.00004 -0.00003 0.00004 0.00005 0.00005 0.00002 0.00007 0.00004 -0.00003 -0.00004 -0.00005 -0.00005 -0.00004 -0.00004 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00003 -0.00002 0.00002 0.00002 0.00006 -0.00005 -0.00002 -0.00006 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00004 0.00002 0.00000 -0.00002 -0.00008 0.00000 0.00003 -0.00002 -0.00003 0.00000 0.00003 -0.00003 -0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00002 0.00004 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00002 -0.00003 -0.00005 0.00010 -0.00001 -0.00002 0.00002 0.00000 0.00008 -0.00001 -0.00007 0.00007 -0.00008 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00004 0.00002 -0.00009 0.00006 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00005 0.00010 0.00003 -0.00006 0.00002 -0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00045 0.00041 0.00043 0.00009 0.00034 0.00016 0.00041 0.00020 0.00045 -0.00061 -0.00082 -0.00066 -0.00087 -0.00064 -0.00085 -0.00058 -0.00068 -0.00055 -0.00065 -0.00063 -0.00074 0.00001 0.00013 -0.00023 -0.00012 -0.00011 -0.00018 0.00014 0.00007 -0.00043 -0.00043 -0.00052 -0.00054 -0.00055 -0.00064 0.00002 0.00001 0.00013 0.00012 -0.00019 -0.00021 0.00001 -0.00001 0.00022 0.00024 0.00002 0.00004 -0.00008 -0.00010 0.00002 -0.00001 0.00011 0.00011 0.00000 0.00001 0.00009 0.00003 0.00011 0.00007 0.00001 0.00010 0.00011 0.00005 0.00013 -0.00006 -0.00008 0.00001 -0.00001 0.00006 -0.00002 0.00007 -0.00001 -0.00004 -0.00004 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00004 -0.00003 -0.00002 0.00000 -0.00003 0.00000 -0.00004 0.00003 -0.00002 0.00005 0.00003 0.00003 0.00003 0.00003 0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 2.77728 1.87188 2.91561 2.91088 2.91118 2.09425 2.70201 2.67820 2.87902 2.67949 2.68209 2.67751 2.68227 2.67672 2.93088 2.09483 2.08588 2.66886 2.06956 2.66789 2.07427 2.66719 2.07376 2.66696 2.07423 2.67279 2.07049 2.67273 2.07017 2.66811 2.07070 2.08483 2.09911 2.07075 2.67412 2.07104 2.67417 2.07114 2.67069 2.07137 2.67014 2.07129 2.07088 2.07084 1.90283 1.96104 1.96617 1.86959 1.96235 1.85230 1.84183 2.10194 2.10565 2.07481 2.13348 2.07705 2.07197 2.07741 2.13644 2.06898 2.07555 2.13944 2.06806 1.94961 1.91031 1.95402 1.89381 1.89133 1.86179 2.12066 2.07754 2.08492 2.12306 2.07360 2.08649 2.11098 2.08233 2.08987 2.11178 2.08271 2.08869 2.10632 2.08603 2.09076 2.10678 2.08666 2.08965 2.08901 2.09337 2.10080 1.96264 1.82034 1.94040 1.93323 1.91913 1.88467 2.08176 2.09881 2.10262 2.09583 2.09212 2.09522 2.09551 2.09241 2.09525 2.09983 2.08889 2.09446 2.10012 2.08870 2.09437 2.08443 2.09879 2.09996 2.08412 2.09884 2.10021 1.05401 -3.13340 -1.10653 -1.34426 1.75431 2.70089 -0.48373 0.68326 -2.50136 2.64721 -0.52339 -1.39593 1.71665 0.60932 -2.56128 -1.36155 1.76231 2.68429 -0.47504 0.67269 -2.48663 -0.07685 3.10505 3.10702 0.00573 -3.10343 0.05145 -0.00421 -3.13250 -1.54046 2.64496 0.58436 1.56094 -0.53682 -2.59743 -0.00483 -3.13702 -3.10755 0.04345 3.11327 -0.02536 -0.00044 -3.13907 -3.11116 0.04380 0.00156 -3.12667 3.12327 -0.01429 -0.00133 -3.13889 -3.12212 0.03477 0.00182 -3.12448 3.05156 1.02242 -1.05931 -1.12422 3.12982 1.04809 0.89097 -1.13817 3.06328 0.00156 -3.13919 3.12980 -0.01095 0.00217 -3.13914 3.13429 -0.00702 -0.00153 3.13677 3.13709 -0.00779 -0.00042 3.13682 3.13713 -0.00882 -0.00071 -3.13903 3.12748 -0.01084 -0.00058 -3.13781 3.12569 -0.01153 -0.00047 3.14084 3.14027 -0.00160 0.00238 3.13895 -3.13592 0.00065 0.00168 3.13726 -3.13555 0.00003 -0.00127 -3.13784 3.13703 0.00047 -0.00119 -3.13676 3.13602 0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.003177 0.000673 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.948637e-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 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 15 42 3 5 6 23 4 8 7 9 10 12 11 13 15 24 25 14 26 16 27 17 28 18 29 19 30 20 31 16 32 33 34 35 21 36 22 37 21 38 22 39 40 41 1.4697 0.9906 1.5429 1.5404 1.5405 1.1082 1.4298 1.4173 1.5235 1.4179 1.4193 1.4169 1.4194 1.4164 1.5509 1.1085 1.1038 1.4123 1.0952 1.4118 1.0976 1.4114 1.0974 1.4113 1.0976 1.4144 1.0957 1.4144 1.0955 1.4119 1.0958 1.1032 1.1108 1.0958 1.4151 1.0959 1.4151 1.096 1.4133 1.0961 1.413 1.0961 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 3 3 3 5 5 6 2 2 4 3 3 7 2 2 10 2 2 11 4 4 4 15 15 24 3 3 14 4 4 16 5 5 17 6 6 18 5 5 19 6 6 20 8 8 16 1 1 1 7 7 33 9 9 14 10 10 21 11 11 22 12 12 21 13 13 22 17 17 19 18 18 20 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 42 5 6 23 6 23 23 4 8 8 7 9 9 10 12 12 11 13 13 15 24 25 24 25 25 14 26 26 16 27 27 17 28 28 18 29 29 19 30 30 20 31 31 16 32 32 7 33 34 33 34 34 14 35 35 21 36 36 22 37 37 21 38 38 22 39 39 19 40 40 20 41 41 109.0214 112.3583 112.6542 107.1216 112.4372 106.1231 105.5301 120.4331 120.6438 118.8776 122.2348 119.0067 118.7194 119.0232 122.4136 118.5433 118.9203 122.5804 118.4918 111.7058 109.4531 111.9549 108.5061 108.3699 106.6694 121.5049 119.0338 119.4569 121.642 118.8098 119.546 120.9506 119.3088 119.7404 120.9957 119.33 119.6739 120.6832 119.5223 119.7901 120.7094 119.5569 119.728 119.6911 119.943 120.3659 112.4537 104.292 111.1746 110.7694 109.9566 107.9866 119.2768 120.2526 120.4706 120.0826 119.8697 120.0474 120.0643 119.8873 120.0479 120.3116 119.6838 120.0043 120.3276 119.6736 119.9983 119.4286 120.2518 120.319 119.4111 120.254 120.3339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 42 42 42 5 5 6 6 23 23 3 3 6 6 23 23 3 3 5 5 23 23 2 2 8 8 2 2 4 4 3 3 3 9 9 9 3 3 7 7 2 2 12 12 2 2 10 10 2 2 13 13 2 2 11 11 4 4 4 24 24 24 25 25 25 3 3 26 26 4 4 27 27 5 5 28 28 6 6 29 29 5 5 30 30 6 6 31 31 8 8 32 32 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 15 15 15 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 8 8 8 8 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 7 33 34 4 8 4 8 4 8 10 12 10 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.22409999999985 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AuxInfo=1/0/N:21,22,17,19,18,20,16,14,9,10,12,11,13,8,7,15,4,5,6,3,2,1/E:(1,2)(3,4,5,6)(10,11,12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:42OCC3C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s3;s4;s5;s6;s5;s6;s8;s1s7;s9s14;s10;s11;s12;s13;s17s19;s18s20;s2;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.619914 0.000000 4.680862 1.542855 0.000000 3.851995 2.580630 1.429828 0.000000 5.135905 1.540385 2.561500 3.301618 0.000000 5.771764 1.540549 2.566060 3.859228 2.560764 0.000000 2.511306 3.025926 2.586383 1.523522 3.462877 4.463108 0.000000 5.987776 2.572562 1.417261 2.451599 3.504044 2.934450 3.868393 0.000000 4.687416 3.874031 2.453801 1.417927 4.561312 4.988881 2.531348 2.801859 0.000000 5.194854 2.551209 3.824149 4.389899 1.419317 3.299388 4.113747 4.867081 5.728699 0.000000 5.824721 2.550079 3.285300 4.415374 3.830058 1.419404 4.959517 3.557155 5.448081 4.398662 0.000000 6.071614 2.592305 2.973579 3.610939 1.416861 3.506549 4.025814 3.556309 4.573128 2.437977 4.872465 0.000000 7.068333 2.594162 3.535081 4.913504 2.964347 1.416450 5.610808 3.548517 5.951491 3.607831 2.437047 3.546168 0.000000 6.554576 3.880687 2.468840 2.846218 4.717647 4.328280 4.368391 1.412298 2.436431 6.105351 4.793274 4.539687 4.901201 0.000000 1.469716 3.666219 3.407383 2.544464 4.455762 4.825135 1.550934 4.625182 3.362911 4.895719 4.889658 5.308850 6.156341 5.123279 0.000000 6.000070 4.394582 2.852327 2.470631 5.155580 5.192424 3.846500 2.442015 1.411790 6.473721 5.619751 4.979631 5.962282 1.411903 4.603740 0.000000 6.157857 3.860795 4.984214 5.445402 2.463140 4.563131 5.096196 5.942328 6.691590 1.411409 5.733030 2.822417 4.577950 7.103354 6.018390 7.433915 0.000000 7.130908 3.860408 4.558205 5.753697 4.988580 2.463661 6.366441 4.538168 6.687226 5.460258 1.411290 5.942072 2.822093 5.690065 6.234376 6.675208 6.699958 0.000000 6.916165 3.888418 4.365550 4.839521 2.460335 4.715552 5.026513 4.925363 5.733107 2.816960 6.105507 1.414394 4.528818 5.811625 6.361101 6.175592 2.442338 7.099440 0.000000 8.181505 3.889875 4.742070 6.145896 4.358675 2.460268 6.888169 4.531078 7.105032 4.845412 2.816020 4.912050 1.414359 5.781360 7.273421 6.967070 5.741760 2.441896 5.797722 0.000000 6.960185 4.390269 5.208260 5.638997 2.850681 5.154245 5.496976 5.971708 6.698955 2.448838 6.474844 2.452653 4.975628 6.983875 6.675883 7.310879 1.415090 7.435105 1.413257 6.172029 0.000000 8.215390 4.391051 5.166888 6.506899 5.207342 2.851189 7.216067 4.958818 7.431162 5.652345 2.448531 5.963684 2.452572 6.137134 7.313412 7.288658 6.708970 1.415114 6.973873 1.412972 7.309868 0.000000 3.700894 1.108229 2.148332 2.709546 2.132858 2.125015 2.651618 3.375856 4.090559 2.634908 2.641691 3.390066 3.368235 4.566630 2.915288 4.855056 4.020707 4.019845 4.552983 4.531882 4.809855 4.797432 0.000000 2.790845 4.023705 3.439437 2.162152 4.223368 5.502662 1.108541 4.586891 2.651407 4.825600 6.053936 4.529983 6.578355 4.838188 2.173862 4.046232 5.599242 7.458397 5.347240 7.892343 5.837264 8.281170 3.725936 0.000000 2.684284 2.676400 2.780288 2.190208 2.730558 4.166132 1.103814 4.166718 3.409323 3.131595 4.837290 3.431959 5.207498 4.920145 2.168604 4.620005 4.054842 6.238428 4.292097 6.531567 4.562129 6.975573 2.252717 1.774615 0.000000 6.747858 2.760670 2.171310 3.442089 3.641920 2.552751 4.752783 1.095164 3.896978 4.944592 3.198949 3.709082 2.820412 2.171453 5.438969 3.431675 5.997720 3.922608 5.026684 3.618701 6.036836 4.105557 3.685428 5.550320 4.888860 0.000000 4.561552 4.749426 3.444545 2.171500 5.327629 5.961343 2.705444 3.899488 1.097650 6.373419 6.375314 5.327070 6.973124 3.430571 3.411884 2.174010 7.258731 7.646665 6.359601 8.153869 7.257952 8.456571 4.805170 2.408165 3.691354 4.994619 0.000000 4.816582 2.731980 4.149374 4.688776 2.177981 3.281293 4.243002 5.271353 6.094095 1.097387 4.082882 3.432532 3.793426 6.555123 4.677262 6.907843 2.175552 5.108268 3.914341 4.880210 3.441436 5.453372 2.425726 5.055193 3.282155 5.333280 6.710885 0.000000 5.039065 2.730328 3.246976 4.084678 4.160563 2.178491 4.473827 3.725488 5.087294 4.698658 1.097631 5.283935 3.432121 4.815886 4.114288 5.409854 6.097513 2.174929 6.561057 3.913642 6.911523 3.440978 2.451809 5.566592 4.497088 3.661988 5.906157 4.268714 0.000000 6.378305 2.804416 2.633241 3.294356 2.176663 3.654397 4.081199 2.858846 3.986908 3.432716 4.958447 1.095653 3.703202 3.650687 5.414010 4.151687 3.917996 6.001611 2.177339 5.013132 3.442720 6.029354 3.740551 4.530242 3.770178 3.080206 4.811988 4.339925 5.356827 0.000000 7.345848 2.807963 3.696321 5.006762 2.616381 2.176530 5.687490 3.727079 6.021899 3.280118 3.432075 2.842717 1.095485 5.023191 6.472835 6.043930 3.988819 3.917482 3.635459 2.176499 4.144173 3.441971 3.713791 6.548249 5.184928 3.075262 7.019465 3.753913 4.340074 3.069104 0.000000 7.622888 4.749096 3.456238 3.941944 5.557104 4.944283 5.464099 2.177195 3.434317 6.960025 5.342773 5.271355 5.309192 1.095769 6.179039 2.181370 7.918034 6.025163 6.482118 5.994870 7.716780 6.328470 5.506238 5.912860 5.998508 2.497831 4.341999 7.434747 5.472166 4.307982 5.432326 0.000000 2.043953 3.198904 3.201217 2.797028 4.235851 4.095819 2.199095 4.373615 3.788226 4.643027 3.951051 5.280861 5.484601 5.068981 1.103235 4.828608 5.907077 5.248578 6.422906 6.485036 6.696722 6.393470 2.323452 3.098419 2.549439 5.023285 4.094823 4.267830 3.101175 5.426565 5.951197 6.072385 0.000000 2.138536 4.417698 3.827767 2.804444 5.332444 5.490231 2.194371 4.826140 3.157059 5.917896 5.423029 6.060898 6.837989 5.042209 1.110799 4.328229 7.046742 6.706709 7.169257 7.898058 7.612771 7.848146 3.792560 2.511230 3.091484 5.721200 3.006999 5.743277 4.568482 5.996402 7.200993 6.043499 1.791044 0.000000 6.758122 5.490308 3.948101 3.459799 6.212285 6.255872 4.711153 3.439216 2.180080 7.530159 6.626935 5.937469 6.983436 2.182510 5.399469 1.095795 8.441449 7.619786 7.056312 7.932899 8.238656 8.225632 5.930190 4.731826 5.555206 4.341638 2.505164 7.983959 6.387087 5.052652 7.048130 2.521509 5.711853 4.957601 0.000000 6.520735 4.726569 5.941870 6.351404 3.452434 5.328587 5.829970 6.954940 7.633898 2.175755 6.375978 3.918338 5.338201 8.142676 6.598714 8.445998 1.095946 7.270134 3.437541 6.378688 2.180978 7.276381 4.713924 6.307253 4.742313 6.990617 8.145649 2.501618 6.708119 5.013903 4.821824 8.972870 6.466531 7.672255 9.459220 0.000000 7.441292 4.725674 5.315358 6.389512 5.948754 3.452981 6.946936 5.290297 7.250901 6.369672 2.175882 6.956758 3.918067 6.317494 6.591341 7.233732 7.642859 1.096001 8.140371 3.437192 8.448363 2.181050 4.718804 8.039123 6.907380 4.751071 8.156329 5.904804 2.500836 6.996650 5.013439 6.615299 5.547728 6.963683 8.120536 8.156754 0.000000 7.757200 4.766835 5.001419 5.408882 3.449037 5.559612 5.721956 5.357526 6.090095 3.913059 6.964139 2.176578 5.262699 6.051084 7.148564 6.392396 3.437707 7.915899 1.096120 6.467635 2.179008 7.706475 5.508674 5.906065 5.101032 5.460389 6.676012 5.010444 7.445948 2.501575 4.295486 6.611667 7.289838 7.872278 7.160963 4.346643 8.972362 0.000000 9.165590 4.768539 5.594272 7.009409 4.990886 3.448736 7.782589 5.279296 7.926549 5.412665 3.912071 5.338320 2.176401 6.463110 8.272099 7.707838 6.098930 3.437271 6.031990 1.096077 6.386415 2.178651 5.482882 8.745523 7.373994 4.300189 8.988208 5.551134 5.009699 5.438134 2.500238 6.565843 7.523366 8.914135 8.637523 6.699272 4.346320 6.589874 0.000000 7.824813 5.486070 6.273047 6.643953 3.946541 6.212290 6.444255 6.998133 7.644257 3.442915 7.532380 3.446740 5.936126 7.955341 7.640184 8.251514 2.183102 8.444507 2.182168 7.055849 1.095863 8.240321 5.882307 6.679397 5.500599 7.048757 8.143428 4.347374 7.988035 4.348570 5.048309 8.653959 7.713588 8.579215 9.134445 2.515947 9.463329 2.514596 7.158600 0.000000 9.216696 5.486836 6.226126 7.564946 6.271907 3.947024 8.292123 5.922740 8.439904 6.659647 3.442655 6.988082 3.446705 7.021337 8.332048 8.218343 7.655498 2.183129 7.943463 2.182053 8.250216 1.095841 5.869110 9.361081 8.062951 5.017517 9.470673 6.429094 4.346815 7.037481 4.347702 7.100207 7.380087 8.832759 9.110116 8.165319 2.516032 8.640490 2.514427 9.136105 0.000000 0.990555 5.245790 5.157035 4.126382 5.599774 6.519193 2.700342 6.447141 4.775042 5.675433 6.683264 6.369038 7.773783 6.877229 2.022434 6.154144 6.491351 8.021732 7.108117 8.953905 7.168801 9.069378 4.428689 2.566054 2.945967 7.291407 4.440462 5.423514 5.929857 6.644722 7.954398 7.955258 2.878549 2.427890 6.815657 6.851151 8.368766 7.866228 9.909762 7.961660 10.092183 0.000000 0.2858258 0.2404277 0.1923299 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= 254 254 254 254 255 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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= 14878 NPrTT= 75988 LenC2= 13408 LenP2D= 42929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.16D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 257 257 257 257 257 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -885.894304508726 -886.021342326518 -0.127037817792 -886.223111306959 -0.201768980441 -886.230607572846 -0.007496265887 -886.236995306956 -0.006387734110 -886.238107599485 -0.001112292529 -886.238125296895 -0.000017697410 -886.238133454884 -0.000008157989 -886.238092614129 0.000040840755 -886.238093194571 -0.000000580442 -886.238093076753 0.000000117818 -886.238093326563 -0.000000249810 -886.238093336358 -0.000000009794 -886.238093336844 -0.000000000487 -886.238093336984 -0.000000000140 -886.238093336990 -0.000000000006 -886.238093337 16 8.825276773780e+02 -5.461171730619e+03 1.991957855811e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.56527868e-01 2.04787311e-01 4.46158046e-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 8 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 -0.007860831 0.006223147 -0.025202639 0.005062141 0.000633679 -0.014175717 -0.002459348 -0.004663138 -0.003249022 0.006290645 0.007433462 0.001585475 0.004899516 -0.004933951 -0.005766946 0.004834426 0.004302687 -0.004155210 -0.004982530 0.008103891 0.002001251 -0.007153576 -0.002446903 0.003038404 0.003346495 0.000192024 -0.000392922 -0.001338435 -0.000489441 -0.003774788 0.002000364 -0.001289177 -0.001774843 0.001396480 -0.003703327 0.005701221 -0.001071209 0.005427789 0.004363550 -0.001902810 -0.005124528 0.008587539 -0.003721161 -0.002513174 -0.001700737 0.008621909 -0.004601257 0.006379066 -0.003967312 0.005725248 -0.008420737 0.001518691 -0.009116427 -0.005391915 0.000204402 0.003630395 0.009528393 -0.008249775 0.001836084 0.005655823 -0.002597387 0.009733498 0.002153128 -0.008098856 -0.006206743 0.000496064 -0.004900030 0.001221151 0.012219745 0.002409013 -0.003022163 -0.000544921 0.001885404 -0.006087230 -0.002370600 -0.002074232 -0.000872493 -0.000697278 0.004861393 0.002406575 -0.001633254 0.000441533 -0.002715592 -0.004351861 0.004957535 -0.000367050 -0.002934799 0.002047894 -0.002104376 0.001936914 0.000225722 0.003035012 0.000603308 -0.000957681 -0.002788492 0.004221761 0.002998425 -0.001042480 0.006195203 0.001648391 -0.005642124 0.006212507 0.003947376 -0.001959673 0.003177112 -0.001437496 0.003150501 -0.003578746 0.000008738 -0.004308585 -0.002680514 0.000310663 0.001909047 0.004649118 -0.004129860 0.000995272 0.002577731 -0.001209412 0.005454525 0.001003512 -0.004488856 -0.003499821 -0.000062814 0.008683644 0.008084162 0.000573437 0.025202639 0.005108922 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -886.247595374817 -886.247617035623 -0.000021660806 -886.247616918329 0.000000117294 -886.247617152474 -0.000000234145 -886.247617160103 -0.000000007629 -886.247617161931 -0.000000001829 -886.247617162077 -0.000000000145 -886.247617162066 0.000000000010 -886.247617162069 -0.000000000003 -886.247617162 9 8.815199203268e+02 -5.409037738853e+03 1.966438792401e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 -18.758663 -9.945347 -9.919873 -9.915367 -9.915314 -9.915089 -9.914757 -9.905488 -9.905287 -9.904983 -9.904967 -9.904888 -9.904343 -9.904002 -9.903820 -9.903615 -9.902726 -9.902606 -9.900975 -9.900864 -9.899935 -9.899606 -0.924551 -0.793429 -0.774453 -0.770841 -0.724443 -0.711014 -0.674431 -0.673328 -0.668930 -0.668247 -0.648602 -0.611832 -0.572952 -0.548141 -0.547703 -0.541935 -0.533274 -0.521945 -0.505333 -0.464121 -0.459200 -0.451242 -0.444482 -0.428934 -0.412808 -0.409695 -0.401793 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2.647700 2.913821 2.807801 3.009049 2.845562 2.850154 2.829255 2.860824 2.807442 2.972468 3.070840 2.984400 2.956991 4.605523 57.409608 57.407079 57.405773 57.405303 57.408914 57.406367 57.408379 57.405017 57.406702 57.404648 57.397432 57.394510 57.394537 57.397400 57.396102 57.399155 57.399711 57.390348 57.384529 57.383772 57.389964 105.851548 8.815199203268D+02 PT4268.900S 2018-02-27T05:17:32.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O 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 -0.426510 -0.516575 0.307598 0.336857 0.459540 0.448360 -0.649843 -0.375539 -0.425286 -0.436267 -0.409022 -0.390217 -0.392775 -0.272251 -0.348598 -0.253588 -0.237540 -0.243884 -0.250883 -0.255697 -0.249670 -0.247428 0.225552 0.219193 0.263923 0.266531 0.239432 0.248385 0.238529 0.267417 0.261836 0.231338 0.219002 0.204264 0.229037 0.229096 0.227995 0.229121 0.228781 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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 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 -18.75866 -9.94535 -9.91987 -9.91537 -9.91531 -9.91509 -9.91476 -9.90549 -9.90529 -9.90498 -9.90497 -9.90489 -9.90434 -9.90400 -9.90382 -9.90361 -9.90273 -9.90261 -9.90098 -9.90086 -9.89994 -9.89961 -0.92455 -0.79343 -0.77445 -0.77084 -0.72444 -0.71101 -0.67443 -0.67333 -0.66893 -0.66825 -0.64860 -0.61183 -0.57295 -0.54814 -0.54770 -0.54193 -0.53327 -0.52195 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2S 41 H 1S 2S 42 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13237 0.85948 0.94846 0.90527 1.15743 1.16135 1.11318 0.36308 0.38064 0.41313 1.17424 0.81380 0.71058 0.78423 0.87000 0.86542 0.91946 0.07402 0.06839 0.21109 1.17440 0.81376 0.74953 0.45243 0.89251 0.82221 0.86015 -0.12889 0.08627 -0.01860 1.17439 0.81383 0.75071 0.45172 0.91393 0.80872 0.85816 -0.17320 0.07201 0.00566 1.17442 0.81385 0.75213 0.43104 0.78573 0.87887 0.90872 0.15642 -0.10916 -0.23332 1.17441 0.81383 0.75231 0.43158 0.87912 0.86741 0.82677 -0.14953 -0.08173 0.03961 1.17424 0.81410 0.71976 0.72715 0.93169 0.88973 0.86463 0.23688 0.17698 0.09879 1.17437 0.81396 0.75167 0.56092 0.94448 0.81208 0.86203 0.17024 0.17650 0.10481 1.17439 0.81400 0.75144 0.55844 0.92737 0.81768 0.86890 0.18138 0.20743 0.10970 1.17438 0.81401 0.75100 0.55744 0.78489 0.90724 0.92240 0.21115 0.07564 0.21654 1.17438 0.81401 0.75088 0.55354 0.90399 0.87720 0.83341 0.17240 0.10385 0.22746 1.17438 0.81399 0.75041 0.56800 0.79024 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0.25616 0.51792 0.26434 0.51487 0.28336 0.51616 0.25772 0.51615 0.25822 0.51622 0.25907 0.51619 0.25894 0.51619 0.25887 0.51595 0.25672 0.51596 0.25683 0.49083 0.17436 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O 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 -0.434396 -0.491231 0.296233 0.324067 0.441307 0.446211 -0.633946 -0.371064 -0.410726 -0.414695 -0.411130 -0.390277 -0.391960 -0.262003 -0.331088 -0.251435 -0.234955 -0.237816 -0.238845 -0.241221 -0.246091 -0.244520 0.218646 0.210078 0.260354 0.260296 0.231459 0.239609 0.230915 0.259042 0.256321 0.227733 0.217742 0.201770 0.226119 0.225629 0.224703 0.224872 0.224944 0.227329 0.227209 0.334811 0.00000 3.68191354e-01 1.16569016e-01 5.67457735e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9358 0.2963 1.4423 1.7447 -115.1848 -121.7224 -133.5407 2.5976 0.6628 -0.1722 8.2978 1.7602 -10.0580 2.5976 0.6628 -0.1722 50.9396 25.4088 71.1562 -31.1389 -2.6375 4.7265 -17.4655 -0.9764 -4.3373 -13.8959 -3586.3019 -3070.0529 -1970.4841 104.5122 -94.9100 -84.2444 120.5259 171.3075 24.8480 -1134.5390 -961.5384 -746.9819 -73.4344 42.5456 -40.8473 0 -886.2476172 2.61E-9 7.573E-6 6.1692259,1.3086807,-7.4779066,1.9312187,0.4927904,-0.1280064 C01 [X(C21H20O1)] 0.3681914 0.116569 0.5674577 @ -0.000004451 0.000007958 0.000016005 -0.000006075 0.000007510 0.000003629 -0.000003680 -0.000000584 0.000028168 -0.000001879 0.000009945 -0.000017630 -0.000002085 -0.000003521 -0.000033577 0.000006538 0.000008840 0.000000539 -0.000006630 0.000012870 0.000015455 0.000000311 -0.000001724 -0.000015927 0.000003584 -0.000000277 -0.000005011 0.000004127 -0.000011631 0.000007281 0.000004426 0.000001859 0.000002183 -0.000007324 0.000012141 0.000019897 -0.000006129 -0.000004036 0.000008659 0.000007497 0.000000734 0.000001936 0.000010197 -0.000005057 -0.000027850 0.000004993 0.000003198 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268.22409999999985 AuxInfo=1/0/N:21,22,17,19,18,20,16,14,9,10,12,11,13,8,7,15,4,5,6,3,2,1/E:(1,2)(3,4,5,6)(10,11,12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:42OCC3C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s3;s4;s5;s6;s5;s6;s8;s1s7;s9s14;s10;s11;s12;s13;s17s19;s18s20;s2;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000264255 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C21H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.22409999999985 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,16,14,9,10,12,11,13,8,7,15,4,5,6,3,2,1/E:(1,2)(3,4,5,6)(10,11,12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:42OCC3C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s3;s4;s5;s6;s5;s6;s8;s1s7;s9s14;s10;s11;s12;s13;s17s19;s18s20;s2;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5372.inp" -scrdir="/scratch/" chk=000264255-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 000264255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000298 0.000058 0.059957 0.019578 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.215935e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1674.8314358092 260 608 260 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.22409999999985 AuxInfo=1/0/N:21,22,17,19,18,20,16,14,9,10,12,11,13,8,7,15,4,5,6,3,2,1/E:(1,2)(3,4,5,6)(10,11,12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:42OCC3C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s3;s4;s5;s6;s5;s6;s8;s1s7;s9s14;s10;s11;s12;s13;s17s19;s18s20;s2;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.619914 0.000000 4.680862 1.542855 0.000000 3.851995 2.580629 1.429828 0.000000 5.135905 1.540385 2.561501 3.301618 0.000000 5.771764 1.540549 2.566060 3.859228 2.560764 0.000000 2.511306 3.025926 2.586383 1.523522 3.462877 4.463107 0.000000 5.987776 2.572562 1.417261 2.451599 3.504045 2.934449 3.868393 0.000000 4.687415 3.874031 2.453800 1.417927 4.561312 4.988881 2.531348 2.801860 0.000000 5.194854 2.551209 3.824150 4.389899 1.419317 3.299388 4.113746 4.867081 5.728698 0.000000 5.824721 2.550080 3.285301 4.415374 3.830058 1.419404 4.959517 3.557155 5.448081 4.398662 0.000000 6.071613 2.592304 2.973579 3.610939 1.416860 3.506549 4.025814 3.556309 4.573128 2.437977 4.872464 0.000000 7.068332 2.594162 3.535082 4.913504 2.964347 1.416450 5.610808 3.548518 5.951491 3.607831 2.437048 3.546167 0.000000 6.554575 3.880686 2.468839 2.846218 4.717647 4.328280 4.368391 1.412298 2.436431 6.105351 4.793274 4.539687 4.901202 0.000000 1.469716 3.666219 3.407383 2.544464 4.455762 4.825135 1.550934 4.625182 3.362911 4.895719 4.889658 5.308849 6.156341 5.123279 0.000000 6.000070 4.394581 2.852326 2.470631 5.155580 5.192423 3.846500 2.442015 1.411790 6.473720 5.619751 4.979630 5.962282 1.411902 4.603740 0.000000 6.157857 3.860795 4.984214 5.445402 2.463139 4.563130 5.096195 5.942328 6.691589 1.411409 5.733030 2.822417 4.577949 7.103354 6.018390 7.433914 0.000000 7.130908 3.860408 4.558205 5.753697 4.988580 2.463661 6.366441 4.538167 6.687227 5.460258 1.411290 5.942071 2.822093 5.690065 6.234376 6.675208 6.699958 0.000000 6.916165 3.888417 4.365551 4.839520 2.460335 4.715552 5.026512 4.925363 5.733106 2.816959 6.105507 1.414394 4.528818 5.811625 6.361100 6.175591 2.442338 7.099439 0.000000 8.181504 3.889875 4.742070 6.145896 4.358675 2.460268 6.888168 4.531077 7.105031 4.845411 2.816019 4.912049 1.414359 5.781360 7.273421 6.967069 5.741759 2.441896 5.797722 0.000000 6.960186 4.390269 5.208261 5.638997 2.850681 5.154245 5.496975 5.971708 6.698956 2.448838 6.474844 2.452654 4.975627 6.983875 6.675883 7.310878 1.415090 7.435105 1.413257 6.172028 0.000000 8.215390 4.391052 5.166888 6.506900 5.207343 2.851189 7.216067 4.958818 7.431162 5.652345 2.448531 5.963684 2.452572 6.137134 7.313412 7.288658 6.708970 1.415114 6.973873 1.412973 7.309868 0.000000 3.700895 1.108229 2.148332 2.709546 2.132858 2.125014 2.651619 3.375856 4.090559 2.634908 2.641690 3.390065 3.368234 4.566630 2.915288 4.855056 4.020706 4.019845 4.552983 4.531881 4.809855 4.797432 0.000000 2.790845 4.023705 3.439437 2.162151 4.223368 5.502662 1.108541 4.586891 2.651406 4.825600 6.053936 4.529983 6.578356 4.838188 2.173862 4.046232 5.599242 7.458397 5.347240 7.892343 5.837265 8.281171 3.725937 0.000000 2.684283 2.676399 2.780288 2.190208 2.730558 4.166131 1.103814 4.166718 3.409323 3.131595 4.837290 3.431959 5.207498 4.920145 2.168603 4.620005 4.054842 6.238427 4.292097 6.531566 4.562130 6.975573 2.252717 1.774616 0.000000 6.747858 2.760670 2.171310 3.442089 3.641920 2.552751 4.752783 1.095163 3.896978 4.944592 3.198949 3.709081 2.820413 2.171453 5.438969 3.431675 5.997720 3.922608 5.026684 3.618700 6.036836 4.105558 3.685428 5.550320 4.888860 0.000000 4.561552 4.749425 3.444544 2.171500 5.327629 5.961343 2.705444 3.899488 1.097649 6.373419 6.375314 5.327069 6.973124 3.430570 3.411885 2.174009 7.258731 7.646665 6.359601 8.153868 7.257952 8.456572 4.805171 2.408165 3.691355 4.994619 0.000000 4.816582 2.731980 4.149374 4.688775 2.177980 3.281293 4.243001 5.271353 6.094095 1.097387 4.082882 3.432531 3.793425 6.555123 4.677261 6.907842 2.175551 5.108268 3.914340 4.880210 3.441436 5.453372 2.425725 5.055193 3.282154 5.333280 6.710885 0.000000 5.039065 2.730328 3.246976 4.084678 4.160563 2.178491 4.473827 3.725488 5.087294 4.698659 1.097631 5.283935 3.432121 4.815885 4.114288 5.409854 6.097513 2.174929 6.561057 3.913642 6.911523 3.440979 2.451809 5.566592 4.497088 3.661988 5.906157 4.268715 0.000000 6.378305 2.804415 2.633241 3.294356 2.176663 3.654397 4.081199 2.858846 3.986908 3.432716 4.958447 1.095652 3.703202 3.650687 5.414010 4.151687 3.917995 6.001611 2.177338 5.013132 3.442720 6.029355 3.740551 4.530242 3.770179 3.080206 4.811988 4.339924 5.356828 0.000000 7.345849 2.807963 3.696321 5.006762 2.616382 2.176531 5.687491 3.727079 6.021899 3.280119 3.432075 2.842717 1.095485 5.023191 6.472836 6.043930 3.988819 3.917482 3.635459 2.176498 4.144173 3.441971 3.713791 6.548250 5.184928 3.075262 7.019466 3.753913 4.340074 3.069104 0.000000 7.622888 4.749096 3.456238 3.941944 5.557105 4.944284 5.464099 2.177196 3.434317 6.960025 5.342774 5.271354 5.309193 1.095769 6.179040 2.181370 7.918033 6.025164 6.482118 5.994871 7.716780 6.328471 5.506238 5.912860 5.998508 2.497831 4.341998 7.434747 5.472167 4.307983 5.432326 0.000000 2.043953 3.198905 3.201217 2.797028 4.235852 4.095819 2.199096 4.373615 3.788226 4.643027 3.951052 5.280861 5.484602 5.068982 1.103234 4.828608 5.907077 5.248578 6.422905 6.485036 6.696723 6.393470 2.323452 3.098419 2.549439 5.023286 4.094824 4.267829 3.101175 5.426565 5.951197 6.072386 0.000000 2.138536 4.417698 3.827767 2.804444 5.332444 5.490231 2.194371 4.826140 3.157059 5.917895 5.423029 6.060898 6.837989 5.042209 1.110799 4.328229 7.046741 6.706709 7.169257 7.898057 7.612771 7.848146 3.792561 2.511230 3.091484 5.721200 3.007000 5.743277 4.568482 5.996402 7.200993 6.043499 1.791044 0.000000 6.758121 5.490307 3.948101 3.459799 6.212285 6.255872 4.711153 3.439216 2.180080 7.530159 6.626934 5.937469 6.983436 2.182510 5.399469 1.095795 8.441449 7.619786 7.056311 7.932898 8.238656 8.225633 5.930190 4.731825 5.555207 4.341638 2.505163 7.983959 6.387086 5.052652 7.048130 2.521509 5.711853 4.957600 0.000000 6.520735 4.726569 5.941871 6.351404 3.452434 5.328587 5.829969 6.954940 7.633898 2.175754 6.375978 3.918339 5.338201 8.142676 6.598713 8.445998 1.095947 7.270134 3.437541 6.378688 2.180978 7.276381 4.713924 6.307254 4.742313 6.990617 8.145649 2.501617 6.708119 5.013903 4.821825 8.972871 6.466531 7.672254 9.459220 0.000000 7.441292 4.725675 5.315358 6.389512 5.948755 3.452981 6.946936 5.290297 7.250901 6.369673 2.175882 6.956757 3.918067 6.317493 6.591342 7.233732 7.642858 1.096001 8.140371 3.437193 8.448363 2.181050 4.718804 8.039123 6.907380 4.751070 8.156329 5.904805 2.500837 6.996650 5.013439 6.615300 5.547729 6.963683 8.120536 8.156754 0.000000 7.757200 4.766835 5.001420 5.408882 3.449037 5.559612 5.721955 5.357527 6.090096 3.913060 6.964139 2.176579 5.262700 6.051084 7.148564 6.392396 3.437707 7.915899 1.096121 6.467635 2.179008 7.706476 5.508674 5.906066 5.101033 5.460390 6.676012 5.010444 7.445949 2.501576 4.295487 6.611667 7.289839 7.872279 7.160964 4.346643 8.972363 0.000000 9.165591 4.768539 5.594273 7.009409 4.990887 3.448737 7.782589 5.279296 7.926550 5.412665 3.912071 5.338320 2.176402 6.463111 8.272100 7.707838 6.098930 3.437271 6.031990 1.096077 6.386415 2.178651 5.482882 8.745523 7.373994 4.300190 8.988209 5.551134 5.009700 5.438135 2.500238 6.565844 7.523367 8.914135 8.637523 6.699272 4.346320 6.589874 0.000000 7.824813 5.486069 6.273047 6.643953 3.946540 6.212289 6.444254 6.998133 7.644256 3.442914 7.532380 3.446740 5.936125 7.955340 7.640183 8.251514 2.183102 8.444507 2.182168 7.055848 1.095863 8.240321 5.882307 6.679397 5.500599 7.048757 8.143428 4.347374 7.988035 4.348570 5.048309 8.653959 7.713588 8.579214 9.134445 2.515948 9.463329 2.514596 7.158600 0.000000 9.216696 5.486837 6.226127 7.564946 6.271908 3.947024 8.292124 5.922740 8.439904 6.659647 3.442655 6.988082 3.446705 7.021337 8.332048 8.218343 7.655498 2.183129 7.943463 2.182054 8.250216 1.095841 5.869109 9.361082 8.062951 5.017517 9.470672 6.429094 4.346815 7.037481 4.347702 7.100207 7.380087 8.832759 9.110115 8.165319 2.516032 8.640490 2.514427 9.136104 0.000000 0.990555 5.245791 5.157035 4.126382 5.599774 6.519193 2.700342 6.447142 4.775042 5.675433 6.683264 6.369038 7.773783 6.877229 2.022434 6.154144 6.491351 8.021732 7.108117 8.953905 7.168801 9.069378 4.428690 2.566054 2.945967 7.291407 4.440462 5.423514 5.929858 6.644722 7.954399 7.955259 2.878549 2.427890 6.815657 6.851150 8.368767 7.866229 9.909763 7.961660 10.092184 0.000000 C21H20O 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 0 268.22409999999985 AuxInfo=1/0/N:21,22,17,19,18,20,16,14,9,10,12,11,13,8,7,15,4,5,6,3,2,1/E:(1,2)(3,4,5,6)(10,11,12,13)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:42OCC3C3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s3;s4;s5;s6;s5;s6;s8;s1s7;s9s14;s10;s11;s12;s13;s17s19;s18s20;s2;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2858258 0.2404278 0.1923299 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= 14878 NPrTT= 75988 LenC2= 13408 LenP2D= 42929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.16D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 255 256 256 256 256 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -885.929377069692 -886.044298866816 -0.114921797124 -886.226795861983 -0.182496995168 -886.236375358521 -0.009579496538 -886.245503249660 -0.009127891139 -886.247429377625 -0.001926127965 -886.247449318246 -0.000019940621 -886.247460697729 -0.000011379483 -886.247696077436 -0.000235379708 -886.247696442812 -0.000000365375 -886.247696399859 0.000000042953 -886.247696564821 -0.000000164962 -886.247696580788 -0.000000015966 -886.247696581444 -0.000000000656 -886.247696581606 -0.000000000162 -886.247696581583 0.000000000022 -886.247696582 16 8.815194383328e+02 -5.409036813802e+03 1.966438243079e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754061. IVT= 224986 IEndB= 224986 NGot= 939524096 MDV= 363659696 LenX= 363659696 LenY= 363591655 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584541378. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 3.82D+02 6.56D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 7.82D+01 1.07D+00. 126 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 2.79D-01 5.39D-02. 126 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 6.79D-05 5.88D-04. 82 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 2.61D-08 1.90D-05. 6 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 3.41D-12 1.05D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 1.49D-15 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 595 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.836 -4.023 229.918 5.210 3.927 200.395 405.865 -6.292 406.396 -0.983 7.355 403.517 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4890.500S 2018-02-27T05:38:06.000+01:00 -18.75865 -9.94535 -9.91988 -9.91538 -9.91532 -9.91510 -9.91477 -9.90552 -9.90530 -9.90498 -9.90497 -9.90491 -9.90434 -9.90400 -9.90383 -9.90361 -9.90276 -9.90261 -9.90098 -9.90086 -9.89994 -9.89960 -0.92455 -0.79344 -0.77446 -0.77085 -0.72445 -0.71101 -0.67443 -0.67333 -0.66893 -0.66825 -0.64860 -0.61184 -0.57295 -0.54814 -0.54771 -0.54194 -0.53328 -0.52195 -0.50534 -0.46413 -0.45920 -0.45124 -0.44448 -0.42894 -0.41281 -0.40970 -0.40180 -0.39440 -0.39232 -0.38645 -0.37424 -0.37169 -0.37118 -0.36736 -0.36539 -0.35344 -0.34720 -0.32636 -0.32121 -0.31822 -0.31624 -0.31003 -0.30392 -0.30155 -0.29012 -0.28963 -0.28820 -0.27327 -0.22892 -0.22789 -0.22691 -0.22203 -0.21960 -0.21230 -0.20705 -0.04654 -0.04261 -0.04056 -0.03117 -0.03056 -0.02951 0.03884 0.07469 0.08360 0.09265 0.09576 0.09731 0.10043 0.10441 0.11110 0.12452 0.12778 0.13250 0.13480 0.13537 0.13821 0.14048 0.14292 0.15004 0.15251 0.15883 0.16211 0.16584 0.17883 0.18459 0.19208 0.19738 0.20114 0.20909 0.21200 0.21711 0.22492 0.23330 0.23880 0.24190 0.24995 0.25719 0.25822 0.26211 0.26867 0.27782 0.28325 0.28919 0.29188 0.29770 0.30124 0.31240 0.31974 0.32325 0.32966 0.33304 0.33831 0.34543 0.35167 0.35410 0.35643 0.36024 0.36521 0.36910 0.37188 0.37357 0.37766 0.38650 0.38803 0.39306 0.39785 0.40214 0.40555 0.41048 0.42453 0.42748 0.43049 0.43301 0.44090 0.44562 0.45063 0.45713 0.46797 0.47165 0.47728 0.48968 0.49342 0.50451 0.51405 0.51909 0.52564 0.53618 0.54516 0.56467 0.56989 0.57677 0.58083 0.59037 0.61200 0.62095 0.62568 0.63346 0.63618 0.64338 0.65025 0.66101 0.66999 0.68510 0.69465 0.70062 0.71957 0.74039 0.74079 0.75511 0.75908 0.77021 0.79450 0.80668 0.85410 0.87563 0.88963 0.90452 0.91705 0.92261 0.93104 0.93664 0.94674 0.96035 0.97006 0.97812 0.98174 1.00217 1.01335 1.03315 1.04736 1.06270 1.06807 1.07984 1.08666 1.11289 1.12285 1.14183 1.15816 1.17017 1.18698 1.20279 1.20747 1.23101 1.25944 1.27341 1.29618 1.30120 1.33425 1.36371 1.37924 1.38798 1.48382 1.50703 1.51615 1.53052 1.65906 22.29018 22.38784 22.39201 22.52870 22.55500 22.56112 22.56830 22.57793 22.58242 22.59069 22.65335 22.65993 22.67327 22.68449 22.69040 22.69424 22.72371 22.75746 22.78426 22.78804 22.80479 41.48292 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O 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 -0.434442 -0.491022 0.295979 0.324059 0.441062 0.445873 -0.634100 -0.370904 -0.410698 -0.414622 -0.411022 -0.390339 -0.391851 -0.261900 -0.330988 -0.251452 -0.235021 -0.237763 -0.238898 -0.241213 -0.245953 -0.244469 0.218657 0.210113 0.260403 0.260260 0.231504 0.239660 0.230968 0.259029 0.256294 0.227691 0.217740 0.201764 0.226123 0.225680 0.224692 0.224882 0.224934 0.227290 0.227193 0.334806 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O C C C C C C C C C C C C C C C C C C C C C -0.099636 -0.272364 0.295979 0.324059 0.441062 0.445873 -0.163584 -0.110644 -0.179194 -0.174962 -0.180054 -0.131310 -0.135556 -0.034210 0.088517 -0.025329 -0.009341 -0.013071 -0.014016 -0.016279 -0.018662 -0.017276 0.00000 -3.33100692e-01 1.12553570e-02 -6.00387951e-01 2.30836150e+02 -4.02287426e+00 2.29918067e+02 5.21041133e+00 3.92678301e+00 2.00395427e+02 -6.1137 -0.0002 0.0005 0.0007 9.3145 12.2132 25.7105 32.5590 42.4541 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5527 32.4666 42.4080 46.6570 63.1834 63.6238 87.3419 94.1845 115.7630 192.3918 207.1804 230.7253 242.4167 262.9525 286.4071 306.9008 311.3520 342.6578 403.2861 405.1531 411.5038 458.2821 485.5280 499.0880 527.2722 596.9358 607.3798 609.7430 617.1311 619.0295 656.5615 705.6048 706.9738 728.4757 755.1568 761.3656 765.1026 797.1243 818.7535 826.7224 855.6093 857.4114 858.4063 866.8440 889.0254 928.2296 932.4250 952.4790 963.3249 979.4494 981.1904 990.5496 991.0989 993.1969 995.6947 997.5445 1008.5692 1023.9377 1027.1783 1029.0684 1050.5307 1080.8089 1085.0593 1089.8415 1133.2294 1167.9159 1171.8061 1171.9004 1175.2327 1186.9349 1190.8113 1191.9271 1202.5081 1222.2885 1253.1838 1263.0222 1268.2943 1284.4780 1303.4174 1328.7689 1334.4136 1339.4555 1372.8066 1376.1062 1383.8867 1386.3534 1435.3930 1438.6372 1441.5569 1473.6154 1480.4258 1482.1006 1482.6526 1495.0999 1583.7492 1590.8862 1593.4289 1609.4360 1610.3926 1613.9313 2963.2011 2985.2913 2990.2296 3055.2114 3076.0448 3110.4777 3112.8423 3115.3533 3123.2164 3123.9972 3127.7081 3135.8950 3136.4897 3142.4911 3145.9629 3147.1517 3159.7080 3161.6826 3162.3811 3560.9693 5.3980 3.9046 3.7960 5.7958 4.8733 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