Gaussian 09 GINC-KIMIK2021 CBGUSER 000222986 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 304.2115999999998 0 1 AuxInfo=1/0/N:24,23,22,21,19,18,12,14,15,20,11,6,10,5,8,7,9,16,13,17,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:42OOOO1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s1;s7s9;s5;s5;s2s11;s8;s9s14;s3s13;s1s4s6;s7;s8;s12s16;s18;s19s21;s2;s3;s6;s6;s10;s11;s12;s14;s15;s18;s20;s19;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23351.inp" -scrdir="/scratch/" chk=000222986.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 000222986 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 16 18 18 19 19 20 21 21 22 23 23 23 24 24 24 9 17 13 23 16 24 17 6 11 12 17 25 26 8 10 18 14 19 10 15 27 13 28 20 29 16 15 30 31 20 21 32 22 34 33 22 35 36 37 38 39 40 41 42 1.4019 1.3904 1.3832 1.4498 1.3753 1.4498 1.2022 1.5046 1.4072 1.3963 1.5054 1.1162 1.1161 1.4215 1.427 1.4326 1.4316 1.4311 1.3773 1.4227 1.0874 1.392 1.0914 1.3993 1.0886 1.4253 1.3722 1.0908 1.0921 1.3997 1.3717 1.0887 1.372 1.0893 1.0901 1.4265 1.0894 1.0885 1.0939 1.0969 1.0945 1.0954 1.0957 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 16 6 6 11 5 5 5 17 17 25 8 8 10 7 7 14 1 1 10 7 7 9 5 5 13 5 5 20 2 2 11 8 8 15 9 9 14 3 3 13 1 1 4 7 7 21 8 8 22 12 12 16 18 18 22 19 19 21 2 2 2 37 37 38 3 3 3 40 40 41 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 17 23 24 11 12 12 17 25 26 25 26 26 10 18 18 14 19 19 10 15 15 9 27 27 13 28 28 20 29 29 11 16 16 15 30 30 14 31 31 13 20 20 4 6 6 21 32 32 22 34 34 16 33 33 22 35 35 21 36 36 37 38 39 38 39 39 40 41 42 41 42 42 124.1145 117.3014 118.0904 119.6883 120.0431 120.2559 111.9738 109.6389 111.1107 108.4783 110.1013 105.288 119.4397 119.1723 121.3879 119.4294 119.1151 121.4555 113.3827 123.4344 123.1296 118.6271 120.3617 121.0099 119.9341 119.0519 121.0067 120.1722 120.7551 119.0726 124.7209 115.3293 119.9492 121.085 118.6156 120.2995 118.2884 119.9466 121.7623 127.709 112.8366 119.4536 123.4394 106.343 130.1906 120.3408 118.6034 121.0558 120.5139 118.6128 120.8734 120.2324 120.8724 118.8949 120.5326 120.8465 118.6208 120.3253 120.9646 118.7101 110.2292 101.6332 110.5044 111.1283 111.7823 111.1321 110.0275 101.7904 110.1086 111.7458 111.0391 111.768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 9 9 23 23 13 13 13 24 24 16 16 16 11 11 11 12 12 12 6 6 12 12 6 6 11 11 5 5 25 25 26 26 10 10 18 18 8 8 18 18 8 8 10 10 7 7 19 19 7 7 14 14 1 1 15 15 1 1 10 10 5 5 28 28 5 5 29 29 2 2 11 11 8 8 30 30 3 3 13 13 7 7 32 32 8 8 34 34 18 18 35 35 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 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 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 9 9 17 17 13 13 23 23 23 16 16 24 24 24 6 6 6 6 6 6 11 11 11 11 12 12 12 12 17 17 17 17 17 17 8 8 8 8 10 10 10 10 18 18 18 18 14 14 14 14 19 19 19 19 10 10 10 10 15 15 15 15 13 13 13 13 20 20 20 20 16 16 16 16 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 10 15 4 6 11 16 37 38 39 13 20 40 41 42 17 25 26 17 25 26 13 28 13 28 20 29 20 29 1 4 1 4 1 4 14 19 14 19 9 27 9 27 21 32 21 32 15 30 15 30 22 34 22 34 7 27 7 27 14 31 14 31 2 16 2 16 16 33 16 33 3 20 3 20 9 31 9 31 12 33 12 33 22 35 22 35 21 36 21 36 19 36 19 36 160.5628 -22.0239 -0.8277 -179.111 4.4143 -175.8705 -64.7863 177.3043 59.272 2.5051 -177.8289 -62.0163 179.3687 60.6926 -51.3339 69.1216 -174.9103 129.9578 -109.5866 6.3814 -178.71 2.2635 -0.0045 -179.031 178.3194 -1.7998 -0.3815 179.4994 -124.2191 57.6562 114.6525 -63.4722 -0.077 -178.2017 -0.0818 179.8989 -179.9935 -0.0128 0.3168 179.8987 -179.7734 -0.1915 0.0135 -179.9655 -179.8965 0.1245 -0.119 179.8982 179.9008 -0.0821 0.0054 -179.9992 179.9857 -0.0189 177.0524 -2.5267 -0.3698 -179.9489 -176.9926 3.6007 0.172 -179.2348 -179.8491 0.4479 -0.8419 179.4551 0.3172 -179.8749 -179.5657 0.2423 -0.5926 179.761 179.1373 -0.5091 0.0796 179.475 -179.9379 -0.5425 -179.5707 0.6176 0.1257 -179.686 -0.0064 -179.9937 179.9721 -0.0152 0.0017 179.992 -179.9935 -0.0033 -0.0012 -179.9917 179.9863 -0.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83994 LenC2= 12666 LenP2D= 39402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.34D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00235 0.00493 0.00698 0.00896 0.01515 0.01672 0.01705 0.01729 0.01739 0.01751 0.01876 0.01922 0.01930 0.01963 0.01987 0.01992 0.02027 0.02064 0.02070 0.02071 0.02096 0.02097 0.02108 0.02120 0.02154 0.02161 0.02183 0.02203 0.02272 0.02343 0.02470 0.04471 0.05487 0.06388 0.09808 0.09970 0.10121 0.10594 0.10780 0.13110 0.15568 0.15819 0.15951 0.15979 0.15999 0.16000 0.16001 0.16002 0.16011 0.16015 0.16041 0.16056 0.16150 0.16261 0.16376 0.16630 0.19848 0.21497 0.22000 0.22337 0.22489 0.22881 0.23564 0.23667 0.24265 0.24432 0.24701 0.24713 0.24811 0.25269 0.25512 0.26087 0.30892 0.31546 0.31916 0.32155 0.33505 0.34014 0.34056 0.34163 0.34174 0.34316 0.34350 0.34430 0.34732 0.34816 0.34889 0.34891 0.34932 0.34966 0.34994 0.35086 0.35136 0.35519 0.37218 0.37581 0.38631 0.38948 0.39088 0.39258 0.39804 0.40374 0.41385 0.41915 0.42273 0.43589 0.44581 0.46046 0.46265 0.47215 0.48103 0.48657 0.49205 0.49869 0.53568 0.55241 0.64088 0.76226 0.96454 RFO step: Lambda=-1.70552184D-08. 1 2 0.00126655 0.00000047 0.00000032 0.00000003 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 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 2.71014 2.67071 2.65668 2.77114 2.65502 2.79277 2.35849 2.89359 2.67926 2.66835 2.87664 2.09087 2.07961 2.74028 2.70616 2.71137 2.71007 2.70947 2.63086 2.70138 2.06901 2.66890 2.06836 2.66979 2.06994 2.70594 2.63570 2.07142 2.06249 2.66428 2.63929 2.07196 2.63951 2.07226 2.06802 2.70637 2.07020 2.07005 2.09147 2.07855 2.09180 2.08172 2.08008 2.09287 2.12850 2.05047 2.06152 2.09681 2.10445 2.08179 1.94974 1.91781 1.92500 1.86508 1.90864 1.89595 2.07777 2.07678 2.12863 2.07375 2.07736 2.13206 2.02026 2.13163 2.12863 2.09326 2.10315 2.08675 2.10973 2.07120 2.10226 2.09480 2.09754 2.09081 2.15935 2.03361 2.09005 2.12113 2.07530 2.08675 2.07177 2.09882 2.11256 2.16959 2.03712 2.07366 2.16843 1.91627 2.19842 2.10580 2.07691 2.10048 2.10746 2.07554 2.10019 2.11617 2.11710 2.04991 2.10088 2.09626 2.08604 2.09808 2.09830 2.08680 1.93927 1.83341 1.94456 1.91607 1.91219 1.91701 1.93882 1.82790 1.92593 1.93375 1.91957 1.91615 2.49210 -0.72639 -0.06151 3.06908 -0.02539 3.09639 -1.04698 -3.11785 1.09061 0.91922 -2.30412 -1.11401 3.08073 1.01969 -1.02955 1.03734 3.12703 2.13011 -2.08618 0.00350 -3.12202 0.02157 0.00175 -3.13785 3.13249 -0.01852 0.00881 3.14098 -1.86546 1.26490 2.31964 -0.83318 0.27054 -2.88229 -0.00635 3.13973 3.13521 -0.00189 0.00039 3.13614 -3.14117 -0.00542 0.00226 -3.14093 -3.13937 0.00063 0.00481 -3.13548 -3.14142 0.00148 0.00056 -3.14129 -3.13639 0.00495 3.07225 -0.06355 0.00741 -3.12839 -3.06894 0.08196 -0.00898 -3.14127 3.10521 -0.01596 -0.03841 3.12360 -0.00508 3.13939 -3.13729 0.00718 -0.04493 -3.10319 3.07768 0.01942 0.00268 3.13489 -3.14022 -0.00801 -3.07361 0.06521 -0.00907 3.12976 -0.00125 3.14008 -3.14123 0.00010 0.00048 -3.14156 -3.14086 0.00028 -0.00014 -3.14129 -3.14147 0.00057 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00000 0.00002 -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 0.00004 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 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 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0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00004 0.00004 -0.00001 -0.00004 -0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00005 0.00003 0.00003 -0.00076 -0.00084 0.00016 0.00013 0.00039 0.00018 -0.00044 -0.00044 -0.00046 0.00002 -0.00002 0.00016 0.00023 0.00019 -0.00029 -0.00031 -0.00030 -0.00041 -0.00042 -0.00041 -0.00012 -0.00013 0.00000 -0.00001 0.00004 0.00008 -0.00008 -0.00004 0.00021 0.00018 0.00023 0.00020 0.00022 0.00018 -0.00007 0.00000 -0.00002 0.00005 0.00007 0.00003 0.00002 -0.00002 -0.00001 -0.00002 0.00004 0.00003 0.00002 0.00004 -0.00005 -0.00003 -0.00004 -0.00004 0.00003 0.00003 -0.00011 -0.00007 -0.00002 0.00002 0.00006 0.00003 -0.00002 -0.00005 -0.00015 0.00008 -0.00014 0.00009 0.00008 0.00007 0.00005 0.00003 0.00009 0.00014 -0.00012 -0.00007 0.00002 0.00005 0.00000 0.00003 0.00004 0.00005 -0.00001 0.00001 -0.00004 0.00000 -0.00003 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00005 0.00002 0.00000 -0.00002 -0.00002 0.00011 0.00002 0.00000 0.00004 0.00003 -0.00004 0.00003 0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00021 0.00001 -0.00015 -0.00007 0.00005 0.00002 -0.00014 0.00001 0.00000 0.00005 0.00003 0.00005 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00016 -0.00018 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00003 0.00001 0.00002 0.00003 -0.00004 0.00001 -0.00009 0.00007 0.00001 -0.00004 -0.00003 0.00006 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00003 -0.00006 -0.00007 0.00010 0.00002 -0.00122 -0.00132 0.00002 -0.00012 0.00018 0.00002 -0.00028 -0.00028 -0.00029 0.00082 0.00074 0.00121 0.00129 0.00127 -0.00050 -0.00052 -0.00045 -0.00064 -0.00066 -0.00059 -0.00015 -0.00016 -0.00001 -0.00002 0.00007 0.00008 -0.00007 -0.00005 0.00095 0.00080 0.00099 0.00084 0.00088 0.00074 -0.00006 0.00000 -0.00002 0.00004 0.00007 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00004 -0.00005 -0.00002 -0.00004 -0.00004 0.00003 0.00002 -0.00015 -0.00010 -0.00004 0.00001 0.00009 0.00004 -0.00001 -0.00006 -0.00008 0.00009 -0.00007 0.00010 0.00007 0.00007 0.00005 0.00006 -0.00002 0.00006 -0.00018 -0.00009 0.00002 0.00007 0.00000 0.00004 0.00010 0.00009 0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00004 0.00002 0.00001 -0.00001 2.71012 2.67082 2.65670 2.77114 2.65506 2.79280 2.35845 2.89362 2.67926 2.66835 2.87661 2.09085 2.07961 2.74030 2.70616 2.71136 2.71007 2.70946 2.63085 2.70136 2.06901 2.66891 2.06837 2.66980 2.06994 2.70594 2.63571 2.07142 2.06251 2.66428 2.63930 2.07197 2.63952 2.07226 2.06802 2.70636 2.07020 2.07005 2.09147 2.07856 2.09180 2.08174 2.08008 2.09286 2.12829 2.05048 2.06137 2.09674 2.10450 2.08181 1.94960 1.91782 1.92500 1.86513 1.90868 1.89600 2.07777 2.07678 2.12863 2.07376 2.07736 2.13206 2.02043 2.13145 2.12864 2.09325 2.10316 2.08677 2.10972 2.07122 2.10225 2.09479 2.09754 2.09082 2.15938 2.03359 2.09005 2.12110 2.07531 2.08677 2.07180 2.09878 2.11256 2.16951 2.03719 2.07367 2.16839 1.91625 2.19849 2.10580 2.07691 2.10047 2.10747 2.07554 2.10018 2.11617 2.11710 2.04992 2.10088 2.09626 2.08605 2.09808 2.09829 2.08682 1.93929 1.83343 1.94455 1.91605 1.91218 1.91701 1.93880 1.82793 1.92588 1.93369 1.91966 1.91618 2.49088 -0.72771 -0.06149 3.06896 -0.02521 3.09641 -1.04726 -3.11812 1.09032 0.92004 -2.30338 -1.11281 3.08202 1.02096 -1.03005 1.03682 3.12658 2.12946 -2.08685 0.00291 -3.12216 0.02141 0.00174 -3.13787 3.13256 -0.01844 0.00874 3.14093 -1.86452 1.26570 2.32063 -0.83234 0.27142 -2.88155 -0.00640 3.13973 3.13519 -0.00185 0.00047 3.13616 -3.14113 -0.00544 0.00225 -3.14095 -3.13934 0.00065 0.00482 -3.13544 -3.14147 0.00145 0.00052 -3.14132 -3.13637 0.00497 3.07211 -0.06365 0.00737 -3.12839 -3.06885 0.08200 -0.00899 -3.14132 3.10513 -0.01587 -0.03848 3.12370 -0.00501 3.13946 -3.13724 0.00724 -0.04495 -3.10313 3.07751 0.01933 0.00271 3.13496 -3.14023 -0.00797 -3.07351 0.06531 -0.00905 3.12976 -0.00128 3.14008 -3.14125 0.00011 0.00047 -3.14155 -3.14086 0.00030 -0.00010 -3.14127 -3.14146 0.00056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.007045 0.001266 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.752629e-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 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 16 18 18 19 19 20 21 21 22 23 23 23 24 24 24 9 17 13 23 16 24 17 6 11 12 17 25 26 8 10 18 14 19 10 15 27 13 28 20 29 16 15 30 31 20 21 32 22 34 33 22 35 36 37 38 39 40 41 42 1.4341 1.4133 1.4059 1.4664 1.405 1.4779 1.2481 1.5312 1.4178 1.412 1.5223 1.1064 1.1005 1.4501 1.432 1.4348 1.4341 1.4338 1.3922 1.4295 1.0949 1.4123 1.0945 1.4128 1.0954 1.4319 1.3948 1.0961 1.0914 1.4099 1.3967 1.0964 1.3968 1.0966 1.0943 1.4321 1.0955 1.0954 1.1068 1.0999 1.1069 1.1016 1.1007 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 13 16 6 6 11 5 5 5 17 17 25 8 8 10 7 7 14 1 1 10 7 7 9 5 5 13 5 5 20 2 2 11 8 8 15 9 9 14 3 3 13 1 1 4 7 7 21 8 8 22 12 12 16 18 18 22 19 19 21 2 2 2 37 37 38 3 3 3 40 40 41 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 17 23 24 11 12 12 17 25 26 25 26 26 10 18 18 14 19 19 10 15 15 9 27 27 13 28 28 20 29 29 11 16 16 15 30 30 14 31 31 13 20 20 4 6 6 21 32 32 22 34 34 16 33 33 22 35 35 21 36 36 37 38 39 38 39 39 40 41 42 41 42 42 121.9543 117.4835 118.1164 120.1381 120.5761 119.2778 111.712 109.8823 110.2943 106.8612 109.3573 108.6297 119.0474 118.991 121.9616 118.8173 119.0241 122.158 115.7526 122.1333 121.9617 119.9352 120.5017 119.5622 120.8786 118.6708 120.4505 120.0233 120.1801 119.7944 123.7219 116.5174 119.7511 121.532 118.906 119.562 118.7038 120.2535 121.0405 124.3086 116.7183 118.8118 124.2418 109.7944 125.9604 120.6533 118.9982 120.3484 120.7488 118.9195 120.3318 121.2478 121.301 117.451 120.3715 120.1071 119.5215 120.2112 120.2239 119.5649 111.112 105.0465 111.415 109.7828 109.5602 109.8366 111.0864 104.731 110.3479 110.7959 109.983 109.7875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 9 9 23 23 13 13 13 24 24 16 16 16 11 11 11 12 12 12 6 6 12 12 6 6 11 11 5 5 25 25 26 26 10 10 18 18 8 8 18 18 8 8 10 10 7 7 19 19 7 7 14 14 1 1 15 15 1 1 10 10 5 5 28 28 5 5 29 29 2 2 11 11 8 8 30 30 3 3 13 13 7 7 32 32 8 8 34 34 18 18 35 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 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 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 9 9 17 17 13 13 23 23 23 16 16 24 24 24 6 6 6 6 6 6 11 11 11 11 12 12 12 12 17 17 17 17 17 17 8 8 8 8 10 10 10 10 18 18 18 18 14 14 14 14 19 19 19 19 10 10 10 10 15 15 15 15 13 13 13 13 20 20 20 20 16 16 16 16 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 10 15 4 6 11 16 37 38 39 13 20 40 41 42 17 25 26 17 25 26 13 28 13 28 20 29 20 29 1 4 1 4 1 4 14 19 14 19 9 27 9 27 21 32 21 32 15 30 15 30 22 34 22 34 7 27 7 27 14 31 14 31 2 16 2 16 16 33 16 33 3 20 3 20 9 31 9 31 12 33 12 33 22 35 22 35 21 36 21 36 19 36 19 142.7866 -41.619 -3.5243 175.8456 -1.4549 177.4099 -59.9878 -178.6394 62.4872 52.6672 -132.0161 -63.8282 176.5129 58.4239 -58.9888 59.4355 179.1657 122.0462 -119.5296 0.2007 -178.8783 1.2359 0.1002 -179.7856 179.4786 -1.0612 0.5047 179.9649 -106.8832 72.4733 132.9057 -47.7378 15.5006 -165.1429 -0.3637 179.8934 179.6344 -0.1085 0.0225 179.6874 -179.9756 -0.3107 0.1292 -179.9621 -179.8727 0.036 0.2755 -179.6498 -179.99 0.0846 0.0318 -179.9826 -179.7021 0.2835 176.0271 -3.641 0.4244 -179.2436 -175.8371 4.6962 -0.5148 -179.9815 177.9154 -0.9146 -2.2008 178.9692 -0.2911 179.8736 -179.7534 0.4114 -2.5741 -177.7996 176.3383 1.1128 0.1537 179.616 -179.9214 -0.4591 -176.105 3.7363 -0.5195 179.3218 -0.0715 179.9134 -179.979 0.0059 0.0272 -179.9984 -179.9582 0.0162 -0.008 -179.9826 -179.993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2115999999998 AuxInfo=1/0/N:24,23,22,21,19,18,12,14,15,20,11,6,10,5,8,7,9,16,13,17,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:42OOOO1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s1;s7s9;s5;s5;s2s11;s8;s9s14;s3s13;s1s4s6;s7;s8;s12s16;s18;s19s21;s2;s3;s6;s6;s10;s11;s12;s14;s15;s18;s20;s19;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.499861 0.000000 7.346941 2.862915 0.000000 2.284951 4.968769 6.619775 0.000000 3.445422 3.722717 4.173317 3.083669 0.000000 2.318970 4.976338 5.676464 2.459195 1.504597 0.000000 3.646102 9.762550 10.669047 5.168646 7.047596 5.950802 0.000000 4.183582 9.665106 10.821355 5.152901 7.417032 6.458848 1.421492 0.000000 1.401875 7.403673 8.420898 2.843574 4.717813 3.680806 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5.379727 6.206584 12.615569 8.254520 2.164660 3.438248 11.984464 1.095503 2.190284 13.011012 14.133968 9.969791 9.102990 4.859267 10.961183 10.546756 6.001190 7.281859 2.500158 12.493243 4.347451 0.000000 7.571910 12.830907 13.759500 8.555717 10.756249 9.942013 3.947610 3.454844 6.177952 5.379451 11.192692 11.332398 12.141795 4.672720 5.906113 12.650891 8.594913 3.439758 2.165942 12.259766 2.190689 1.095421 12.619955 13.817003 10.561625 9.891481 6.021545 10.929883 11.203702 4.837274 6.833863 4.348154 12.834538 2.501967 2.512447 0.000000 6.545829 2.131780 4.791949 4.696659 4.177754 4.946023 9.699905 9.514198 7.355980 8.681639 2.844459 5.132113 2.766376 8.266142 7.094297 4.093625 5.218276 11.063986 10.741827 5.089328 12.093298 11.947109 1.106757 5.032220 4.709751 5.976827 9.051830 2.349260 6.156216 8.362359 6.150193 11.376804 6.081253 10.814959 13.119300 12.881835 0.000000 7.633174 2.048827 4.735570 5.835357 5.356067 6.329214 10.520731 10.121813 8.263178 9.643627 3.942436 6.107567 3.331108 8.764377 7.737179 4.461380 6.429103 11.935520 11.237911 5.730571 12.852482 12.532566 1.099923 4.441275 6.293749 7.342174 10.151498 3.634650 7.194006 8.653177 6.687565 12.369488 6.605261 11.150638 13.918074 13.396107 1.805209 0.000000 5.976267 2.135664 4.859329 4.137015 4.223251 4.991763 8.729035 8.328649 6.505317 7.886195 2.863567 5.196501 2.788782 6.983654 5.947276 4.135879 4.815795 10.145264 9.461378 5.151326 11.051991 10.742982 1.106934 4.727443 5.078012 6.037461 8.442853 2.323181 6.226961 6.921169 4.904973 10.602411 6.150188 9.414521 12.117481 11.619373 1.808463 1.805949 0.000000 7.936545 2.257223 2.137537 7.038792 5.273342 6.723960 10.896043 10.577242 8.660890 9.984643 4.296089 5.204928 2.930362 9.282686 8.239338 2.810937 7.109534 12.268184 11.708082 4.142009 13.213073 12.955499 3.450831 1.101600 7.115477 7.418672 10.423437 4.833026 6.205384 9.232579 7.262473 12.649168 4.549297 11.669468 14.252030 13.830458 4.281091 3.442759 3.957943 0.000000 8.891211 3.852716 2.054994 8.373093 6.149973 7.672587 11.850267 11.615461 9.675601 10.916106 5.488621 5.663367 4.116126 10.402777 9.367419 3.340375 8.230151 13.159519 12.742337 4.337469 14.122519 13.929435 5.181552 1.100730 8.153311 8.171967 11.271904 6.239771 6.492458 10.405693 8.478479 13.477913 4.294074 12.746490 15.122927 14.804879 5.898720 5.198717 5.713691 1.812773 0.000000 7.481825 3.393724 2.132816 7.091383 5.187065 6.634398 10.201957 9.903227 8.121763 9.354463 4.586379 4.802436 3.397482 8.695530 7.726198 2.764474 6.953777 11.515006 10.991852 3.669189 12.423195 12.183076 4.668785 1.107497 7.275186 7.140566 9.791654 5.322808 5.636354 8.677954 6.858169 11.893339 3.822841 10.979912 13.430749 13.038607 5.511748 4.911154 4.869034 1.809401 1.806526 0.000000 0.5659459 0.0819791 0.0799996 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= 256 256 256 256 256 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83994 LenC2= 12744 LenP2D= 39477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.56D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 259 259 259 259 259 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1072.02820852501 -1072.05978273038 -0.031574205374 -1072.27224509196 -0.212462361576 -1071.66046087184 0.611784220117 -1072.35424438963 -0.693783517783 -1072.40303705481 -0.048792665179 -1072.40731799078 -0.004280935972 -1072.40746914016 -0.000151149379 -1072.40749024091 -0.000021100757 -1072.40749647544 -0.000006234523 -1072.40764539920 -0.000148923758 -1072.40764581127 -0.000000412077 -1072.40764572658 0.000000084694 -1072.40764591836 -0.000000191777 -1072.40764592782 -0.000000009470 -1072.40764592834 -0.000000000517 -1072.40764592848 -0.000000000136 -1072.40764592843 0.000000000045 -1072.40764593 18 1.068463690769e+03 -6.195059934315e+03 2.207686581891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.89713651e-01 -6.19043821e-01 1.45209873e-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 8 8 8 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 0.001680907 0.012251867 -0.006776472 -0.000435065 -0.009680243 0.003781242 -0.004023342 0.003685671 0.000947809 -0.014532472 -0.060230219 0.037723947 0.003362659 -0.003182616 -0.003243070 -0.002821270 0.002661732 -0.018501768 -0.000793676 0.009079531 -0.014477119 0.001900526 -0.009807088 0.014366264 -0.003157707 -0.001419911 0.000566536 0.014474458 0.000910394 0.003203874 0.003965771 -0.003761285 -0.002054001 -0.000116066 0.007361753 -0.002440945 -0.007438980 0.012712799 0.000086586 0.015861954 -0.000673411 0.005725262 -0.015588829 -0.002342166 0.001247024 0.007280204 0.008341828 -0.008518467 0.007974330 0.049799443 -0.041533663 -0.014502212 0.001517153 -0.006192489 -0.013152878 -0.006800232 0.006306401 0.004369693 0.002233286 -0.003783555 0.016477179 0.000131694 0.004551570 0.015007085 0.005762655 -0.004174809 -0.010341448 0.002142046 0.005858513 -0.014315828 0.008809114 0.005387875 0.001733558 -0.000620013 0.004148969 -0.002149634 -0.007715755 0.007236566 -0.002186907 0.002211631 -0.003327239 0.000074032 -0.001128266 0.000306739 0.003248525 0.002150063 -0.003050671 -0.000011180 -0.001923399 0.002983818 0.003027830 0.000854869 -0.000014114 0.000006841 0.002886352 -0.004271012 -0.002466509 0.001401483 0.001254346 0.000580903 -0.002655032 0.004055539 0.003009965 0.002185710 -0.002386374 0.003957622 -0.001066752 0.002708363 0.002487100 -0.007084621 -0.004949665 0.002672998 -0.008095588 0.001574393 0.007408968 -0.002945035 0.002215812 -0.004207209 -0.003120983 0.003056188 -0.005833435 -0.002151459 0.005246953 -0.002488459 -0.002687002 0.005154844 0.060230219 0.010683729 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1072.42687113401 -1072.42693671562 -0.000065581612 -1072.42712699461 -0.000190278992 -1072.42711861946 0.000008375152 -1072.42712861435 -0.000009994892 -1072.42712865023 -0.000000035883 -1072.42712881943 -0.000000169202 -1072.42712883060 -0.000000011166 -1072.42712883113 -0.000000000531 -1072.42712883120 -0.000000000072 -1072.42712883125 -0.000000000044 -1072.42712883 11 1.067200713531e+03 -6.162707109292e+03 2.192249618645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.42830 1.13232 0.85942 0.94179 0.90624 1.12770 1.30395 0.99776 0.35381 0.45473 0.20842 1.13253 0.85915 0.97654 0.85796 1.25609 1.05092 1.07100 0.42366 0.24162 0.34906 1.17438 0.81398 0.75181 0.40620 0.83842 0.91390 0.83084 0.00275 -0.24658 0.02146 1.17419 0.81412 0.72200 0.73484 0.86824 0.94834 0.89204 0.11113 0.24693 0.15613 1.17436 0.81385 0.75584 0.43894 0.91868 0.79979 0.88676 -0.06648 0.10946 -0.22334 1.17435 0.81386 0.75588 0.44692 0.92156 0.80025 0.88619 -0.06358 0.10337 -0.22369 1.17445 0.81401 0.77224 0.32592 0.79939 0.86004 0.87084 -0.11621 0.14104 -0.04070 1.17432 0.81398 0.74695 0.58881 0.90674 0.81451 0.91352 0.16311 0.24808 0.22045 1.17428 0.81398 0.74081 0.58278 0.86287 0.94001 0.84644 0.15165 0.19719 0.18546 1.17437 0.81408 0.74920 0.55229 0.86565 0.91149 0.84322 0.17577 0.12665 0.23103 1.17442 0.81393 0.77042 0.31417 0.87379 0.84037 0.82595 0.06868 -0.07555 0.14030 1.17438 0.81399 0.75185 0.56608 0.91114 0.79144 0.91007 0.06637 0.23209 0.19046 1.17435 0.81407 0.75210 0.53886 0.95483 0.79980 0.87088 0.13992 0.21329 0.07583 1.17441 0.81400 0.76633 0.34567 0.78240 0.91636 0.84404 0.04890 0.02092 0.10536 1.17471 0.81388 0.80997 0.26662 0.82243 0.81287 0.77781 0.09090 0.07347 0.11360 1.17438 0.81403 0.75315 0.54778 0.91058 0.79414 0.90825 0.06898 0.23422 0.20432 1.17438 0.81403 0.75352 0.54672 0.91326 0.79357 0.90485 0.07183 0.23840 0.19622 1.17437 0.81407 0.75191 0.54193 0.85975 0.92620 0.83454 0.12698 0.15833 0.13841 1.17442 0.81415 0.75492 0.53130 0.93462 0.78528 0.88346 0.11947 0.20796 0.03512 1.17441 0.81415 0.75441 0.53245 0.93353 0.78514 0.88614 0.10752 0.19174 0.06216 1.17435 0.81430 0.74846 0.68946 0.95631 0.70356 0.97341 0.19800 0.07143 0.20774 1.17437 0.81432 0.74851 0.68816 0.96501 0.97809 0.68393 0.20726 0.19630 0.06441 0.50538 0.24958 0.50990 0.24240 0.51121 0.22621 0.51171 0.21664 0.51586 0.24780 0.51495 0.24607 0.51131 0.21843 0.51576 0.24438 0.51142 0.23588 0.51575 0.24368 0.51590 0.25450 0.51586 0.25482 0.51138 0.25982 0.51316 0.24482 0.51135 0.25997 0.50918 0.23217 0.51438 0.25673 0.51278 0.27706 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O 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 -0.294014 -0.288531 -0.286160 -0.218526 0.492825 -0.667953 0.392138 0.384885 0.398969 -0.590452 -0.495464 -0.443739 0.253512 -0.407875 -0.333942 0.181619 0.243742 -0.409821 -0.406789 -0.326480 -0.240691 -0.241659 -0.537024 -0.520371 0.245032 0.247696 0.262573 0.271646 0.236338 0.238979 0.270255 0.239862 0.252704 0.240576 0.229607 0.229326 0.228798 0.242027 0.228679 0.258652 0.228889 0.210157 0.00000 6.46996838e-01 -3.00249903e-01 3.88336679e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6445 -0.7632 0.9871 2.0642 -135.1996 -137.1729 -124.3208 11.6508 -5.7618 -7.6119 -2.9685 -4.9418 7.9103 11.6508 -5.7618 -7.6119 238.3306 42.3709 31.8562 -49.5992 -17.7164 72.1372 0.0389 14.4491 14.5847 -22.2606 -14728.5884 -1158.5779 -1376.3446 451.0759 -96.9228 157.8253 39.7822 98.0036 82.0871 -2677.0122 -2482.1688 -415.8751 -88.4883 21.4902 -12.5434 0 -1072.4271288 5.197E-9 9.712E-6 -2.2070234,-3.6741012,5.8811246,8.6621035,-4.2837889,-5.6592703 C01 [X(C20H18O4)] 0.6469968 -0.3002499 0.3883367 @ -0.000012729 0.000034717 0.000034588 -0.000012512 -0.000014301 -0.000013075 -0.000005228 0.000010359 0.000003881 0.000003951 0.000028262 -0.000002895 -0.000004030 0.000011038 -0.000009183 0.000004626 0.000006605 0.000000128 0.000001491 0.000002853 0.000006840 -0.000003876 -0.000001823 -0.000004917 0.000023815 -0.000004102 -0.000024684 -0.000002111 -0.000005154 -0.000005291 0.000004164 -0.000003262 -0.000013252 -0.000000137 0.000000923 0.000004725 0.000012411 0.000012792 0.000012967 -0.000002429 -0.000007322 0.000014308 -0.000009853 0.000006613 -0.000007449 0.000002989 -0.000022459 0.000002210 0.000001046 -0.000057496 -0.000005678 -0.000000775 0.000003462 -0.000001707 -0.000000725 -0.000003231 0.000005862 0.000001246 0.000007621 -0.000004673 0.000005040 -0.000000190 0.000001413 0.000003222 0.000001189 0.000002742 0.000001054 0.000009676 0.000004022 0.000009984 0.000003063 0.000009897 0.000002478 0.000004128 0.000002207 -0.000001782 -0.000000441 -0.000004098 0.000002541 0.000002622 0.000001427 -0.000003215 -0.000000893 -0.000000867 0.000001364 0.000003595 0.000002692 0.000002937 -0.000002743 -0.000000358 -0.000008171 -0.000000172 -0.000003870 -0.000001240 0.000003522 0.000001649 0.000000611 0.000000901 0.000002796 -0.000001163 -0.000002829 0.000001242 0.000001287 0.000001331 0.000002967 0.000000912 -0.000002032 0.000002614 -0.000001863 -0.000005356 -0.000005897 0.000000442 -0.000006065 -0.000004220 0.000003412 -0.000001295 -0.000006000 -0.000005862 -0.000005225 -0.000002067 -0.000007905 -0.000005151 0.000002205 -0.000005418 -0.000003728 -0.000003204 304.2115999999998 AuxInfo=1/0/N:24,23,22,21,19,18,12,14,15,20,11,6,10,5,8,7,9,16,13,17,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:42OOOO1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s1;s7s9;s5;s5;s2s11;s8;s9s14;s3s13;s1s4s6;s7;s8;s12s16;s18;s19s21;s2;s3;s6;s6;s10;s11;s12;s14;s15;s18;s20;s19;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000222986 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2115999999998 0 1 AuxInfo=1/0/N:24,23,22,21,19,18,12,14,15,20,11,6,10,5,8,7,9,16,13,17,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:42OOOO1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s1;s7s9;s5;s5;s2s11;s8;s9s14;s3s13;s1s4s6;s7;s8;s12s16;s18;s19s21;s2;s3;s6;s6;s10;s11;s12;s14;s15;s18;s20;s19;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7697.inp" -scrdir="/scratch/" chk=000222986-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 000222986 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000236 0.000052 0.096498 0.026732 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.579630e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1830.8296064030 276 648 276 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 304.2115999999998 AuxInfo=1/0/N:24,23,22,21,19,18,12,14,15,20,11,6,10,5,8,7,9,16,13,17,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:42OOOO1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s1;s7s9;s5;s5;s2s11;s8;s9s14;s3s13;s1s4s6;s7;s8;s12s16;s18;s19s21;s2;s3;s6;s6;s10;s11;s12;s14;s15;s18;s20;s19;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.495042 0.000000 7.239314 2.853691 0.000000 2.353724 5.202639 6.826236 0.000000 3.388505 3.771049 4.251649 3.184361 0.000000 2.402441 5.040945 5.782160 2.471070 1.531221 0.000000 3.722810 9.673827 10.486693 5.130154 7.048230 6.103910 0.000000 4.262591 9.450289 10.442214 5.181332 7.334497 6.582599 1.450093 0.000000 1.434145 7.313935 8.202330 2.881336 4.640979 3.772668 2.445135 2.831499 0.000000 2.393734 8.669136 9.411723 4.104876 5.768708 4.745878 1.432037 2.483949 1.392190 0.000000 4.212260 2.485086 3.774156 3.209640 1.417801 2.556331 7.689460 7.739430 5.250213 6.527279 0.000000 4.104350 4.237179 3.708893 4.467611 1.412032 2.556981 7.632275 7.994029 5.354919 6.353608 2.441743 0.000000 5.415659 1.405856 2.508445 4.497542 2.461738 3.861217 8.777533 8.718723 6.377151 7.676932 1.412322 2.833249 0.000000 3.758621 8.166741 9.306891 4.226124 6.423238 5.861120 2.482788 1.434108 2.429818 2.836676 6.636279 7.164438 7.538386 0.000000 2.506222 6.998181 8.122882 2.960946 5.040289 4.482461 2.863672 2.468631 1.429507 2.467521 5.301725 5.832350 6.275034 1.394754 0.000000 5.893099 2.413377 1.404978 5.493490 2.850725 4.381890 9.251271 9.278420 6.915138 8.125188 2.460114 2.459724 1.431924 8.178277 6.928125 0.000000 1.413282 5.416502 6.533555 1.248058 2.527148 1.522251 4.874529 5.202508 2.489885 3.629394 3.097032 3.635039 4.425703 4.427605 3.064474 5.148436 0.000000 4.899325 11.058754 11.766098 6.437183 8.264238 7.233999 1.434795 2.485600 3.768970 2.506923 9.004684 8.768380 10.115395 3.788785 4.298150 10.528632 6.110301 0.000000 5.695360 10.672223 11.687774 6.515322 8.737687 8.013130 2.485156 1.433787 4.265054 3.788100 9.087001 9.378058 10.014250 2.510232 3.786563 10.574647 6.617661 2.841140 0.000000 5.321775 3.703608 2.396435 5.460115 2.446658 3.854441 8.716863 8.934385 6.452863 7.519522 2.812348 1.412793 2.446230 7.995932 6.718044 1.409874 4.809306 9.895392 10.267950 0.000000 6.152514 12.076757 12.842955 7.514874 9.492487 8.519494 2.460210 2.850473 4.905237 3.778587 10.145231 10.008394 11.209360 4.284236 5.135130 11.645997 7.316020 1.396652 2.452579 11.075200 0.000000 6.489966 11.901307 12.807974 7.549892 9.704996 8.865082 2.852273 2.460597 5.107136 4.284051 10.183312 10.284342 11.164635 3.782200 4.929220 11.668126 7.536353 2.454449 1.396769 11.245966 1.432148 0.000000 6.579703 1.466426 4.318323 4.832933 4.286539 5.229590 9.587619 9.280699 7.278164 8.649538 2.869618 5.122708 2.455534 7.963300 6.855289 3.751430 5.360719 10.989410 10.459023 4.900342 11.958348 11.717257 0.000000 7.859098 2.920489 1.477870 7.284213 5.181531 6.686737 10.827621 10.588176 8.627956 9.891391 4.464907 4.826132 3.112515 9.362814 8.306731 2.472875 7.172565 12.154852 11.733785 3.600620 13.123218 12.929704 4.281709 0.000000 3.193339 5.222625 6.234780 2.709079 2.172836 1.106442 6.742226 7.243366 4.486701 5.393317 2.854757 3.271418 4.186227 6.539014 5.187286 4.864231 2.125684 7.827612 8.659035 4.477699 9.116762 9.489229 5.217449 7.186449 0.000000 2.404486 5.915771 6.235303 3.315122 2.173615 1.100481 5.968814 6.653103 3.834802 4.551952 3.462529 2.637584 4.634477 6.128741 4.806548 4.876292 2.153794 6.957735 8.081889 4.047468 8.300239 8.799729 6.245795 7.240408 1.792543 0.000000 2.578879 9.068033 9.647557 4.535548 5.844046 4.689268 2.200247 3.483479 2.154294 1.094870 6.780286 6.328859 7.974838 3.931236 3.452355 8.336406 3.846286 2.760893 4.680470 7.585231 4.150621 4.943485 9.113792 10.271258 5.275488 4.274235 0.000000 4.212819 2.757055 4.680801 2.625815 2.167307 2.736152 7.521842 7.495138 5.116673 6.420511 1.094531 3.426369 2.181624 6.354772 5.059532 3.457015 2.913861 8.859455 8.813562 3.906766 9.958557 9.939154 2.540996 5.198789 2.778726 3.800168 6.745226 0.000000 4.048524 5.332169 4.571192 4.923197 2.179166 2.766722 7.442864 7.976954 5.331361 6.130883 3.438412 1.095367 3.928584 7.321188 6.027272 3.446101 3.888421 8.454237 9.359534 2.175709 9.734089 10.144134 6.195336 5.727107 3.525353 2.385813 5.945579 4.334048 0.000000 4.656500 8.230214 9.494996 4.750790 6.974954 6.575486 3.473394 2.185846 3.427486 3.932820 6.993262 7.737310 7.766560 1.096146 2.157647 8.456844 5.138472 4.667314 2.738924 8.431382 4.923446 4.129293 7.957733 9.382054 7.236017 6.955539 5.027349 6.661467 8.005393 0.000000 2.757024 6.014339 7.306147 2.509220 4.505130 4.205123 3.954932 3.462009 2.192448 3.448128 4.522578 5.376431 5.403311 2.169433 1.091423 6.150931 2.846831 5.389514 4.676800 6.124478 6.203392 5.905942 5.838260 7.405330 4.892944 4.737324 4.340082 4.239373 5.759139 2.498418 0.000000 5.006250 11.395070 11.977523 6.734897 8.336845 7.215142 2.187714 3.476425 4.120887 2.736376 9.209811 8.770816 10.364252 4.666735 4.938106 10.713947 6.257498 1.096436 3.937576 9.966535 2.168006 3.451731 11.378344 12.487332 7.764842 6.796916 2.534860 9.116665 8.340469 5.622366 6.010784 0.000000 6.077262 4.558152 2.562825 6.465545 3.446731 4.745448 9.336133 9.598843 7.185514 8.158573 3.906404 2.190906 3.425950 8.726740 7.497495 2.146590 5.730019 10.448544 10.904664 1.094347 11.621722 11.832147 5.854592 3.784685 5.394786 4.750432 8.165438 5.000891 2.525677 9.173583 6.967026 10.475010 0.000000 6.324198 10.720985 11.839569 6.865956 9.151310 8.549389 3.475553 2.186070 4.902643 4.666163 9.350899 9.823851 10.187557 2.739218 4.128986 10.792702 7.112415 3.937730 1.096592 10.612077 3.450454 2.168063 10.454090 11.750715 9.195975 8.725811 5.632985 9.036521 9.905369 2.509930 4.838113 5.034167 11.267425 0.000000 7.060782 13.115785 13.817110 8.501741 10.418679 9.397385 3.454163 3.945899 5.884273 4.668165 11.132270 10.890829 12.214323 5.379727 6.206583 12.615569 8.254520 2.164660 3.438247 11.984464 1.095503 2.190283 13.011012 14.133968 9.969791 9.102990 4.859267 10.961182 10.546756 6.001189 7.281859 2.500158 12.493243 4.347450 0.000000 7.571910 12.830908 13.759500 8.555718 10.756249 9.942013 3.947611 3.454844 6.177953 5.379452 11.192692 11.332398 12.141795 4.672720 5.906112 12.650891 8.594913 3.439758 2.165942 12.259766 2.190690 1.095421 12.619955 13.817004 10.561625 9.891482 6.021545 10.929883 11.203702 4.837273 6.833863 4.348155 12.834539 2.501967 2.512447 0.000000 6.545829 2.131780 4.791949 4.696659 4.177754 4.946023 9.699906 9.514198 7.355980 8.681639 2.844459 5.132112 2.766376 8.266143 7.094297 4.093625 5.218275 11.063987 10.741827 5.089327 12.093298 11.947110 1.106757 5.032220 4.709751 5.976826 9.051830 2.349260 6.156215 8.362360 6.150193 11.376804 6.081252 10.814960 13.119300 12.881835 0.000000 7.633174 2.048827 4.735570 5.835357 5.356068 6.329215 10.520732 10.121813 8.263178 9.643628 3.942437 6.107566 3.331107 8.764377 7.737180 4.461380 6.429103 11.935521 11.237911 5.730571 12.852481 12.532566 1.099923 4.441275 6.293749 7.342174 10.151498 3.634650 7.194006 8.653177 6.687565 12.369488 6.605261 11.150637 13.918074 13.396107 1.805209 0.000000 5.976268 2.135664 4.859329 4.137015 4.223252 4.991764 8.729035 8.328649 6.505317 7.886196 2.863568 5.196501 2.788782 6.983655 5.947276 4.135880 4.815795 10.145265 9.461377 5.151327 11.051991 10.742983 1.106934 4.727444 5.078013 6.037461 8.442853 2.323181 6.226961 6.921170 4.904973 10.602411 6.150188 9.414521 12.117480 11.619373 1.808463 1.805949 0.000000 7.936545 2.257224 2.137537 7.038793 5.273342 6.723961 10.896043 10.577242 8.660891 9.984643 4.296090 5.204928 2.930363 9.282687 8.239339 2.810937 7.109534 12.268185 11.708082 4.142009 13.213073 12.955499 3.450831 1.101600 7.115477 7.418672 10.423437 4.833026 6.205385 9.232579 7.262473 12.649168 4.549297 11.669468 14.252030 13.830458 4.281091 3.442759 3.957943 0.000000 8.891212 3.852716 2.054995 8.373093 6.149974 7.672587 11.850268 11.615461 9.675602 10.916106 5.488622 5.663367 4.116127 10.402777 9.367420 3.340376 8.230152 13.159520 12.742336 4.337469 14.122519 13.929436 5.181552 1.100730 8.153311 8.171966 11.271904 6.239771 6.492458 10.405693 8.478479 13.477913 4.294074 12.746490 15.122927 14.804879 5.898720 5.198718 5.713692 1.812773 0.000000 7.481826 3.393725 2.132816 7.091383 5.187066 6.634399 10.201958 9.903227 8.121764 9.354463 4.586379 4.802436 3.397482 8.695531 7.726199 2.764474 6.953777 11.515007 10.991853 3.669189 12.423196 12.183077 4.668785 1.107497 7.275187 7.140566 9.791654 5.322808 5.636354 8.677954 6.858170 11.893340 3.822841 10.979913 13.430749 13.038607 5.511749 4.911154 4.869035 1.809401 1.806526 0.000000 C20H18O4 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 0 304.2115999999998 AuxInfo=1/0/N:24,23,22,21,19,18,12,14,15,20,11,6,10,5,8,7,9,16,13,17,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:42OOOO1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s1;s7s9;s5;s5;s2s11;s8;s9s14;s3s13;s1s4s6;s7;s8;s12s16;s18;s19s21;s2;s3;s6;s6;s10;s11;s12;s14;s15;s18;s20;s19;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5659458 0.0819791 0.0799996 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83994 LenC2= 12744 LenP2D= 39477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.56D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 259 259 259 259 259 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1072.06192993741 -1072.02396407298 0.037965864426 -1072.24703892117 -0.223074848192 -1071.78280260569 0.464236315489 -1072.38874394292 -0.605941337231 -1072.42025853406 -0.031514591148 -1072.42655127341 -0.006292739341 -1072.42674682075 -0.000195547343 -1072.42676050668 -0.000013685930 -1072.42676580693 -0.000005300254 -1072.42699846416 -0.000232657224 -1072.42699880223 -0.000000338077 -1072.42699871893 0.000000083305 -1072.42699904793 -0.000000329006 -1072.42699907494 -0.000000027005 -1072.42699907582 -0.000000000882 -1072.42699907597 -0.000000000146 -1072.42699907596 0.000000000009 -1072.42699908 18 1.067201587642e+03 -6.162708863514e+03 2.192250670393e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741272073. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 7.55D+02 1.47D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 2.11D+02 3.25D+00. 126 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 8.65D-01 8.59D-02. 126 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 3.29D-04 1.50D-03. 96 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 7.60D-08 2.48D-05. 14 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 9.57D-12 2.46D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 1.84D-15 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 617 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.418 -17.700 220.804 -6.178 8.038 156.806 600.041 -54.165 468.761 -17.779 35.066 284.892 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3992.100S Mon Dec 4 03:07:02 2017 -18.82218 -18.79742 -18.77507 -18.77262 -10.04238 -9.97557 -9.96678 -9.95814 -9.95361 -9.93172 -9.92601 -9.92309 -9.92289 -9.92198 -9.91646 -9.91591 -9.91494 -9.91279 -9.91218 -9.91188 -9.91182 -9.90513 -9.90305 -9.90254 -1.02087 -0.97439 -0.95009 -0.94535 -0.80257 -0.78114 -0.75545 -0.72317 -0.70957 -0.68533 -0.68261 -0.66683 -0.65569 -0.64181 -0.61027 -0.58409 -0.57437 -0.55012 -0.54651 -0.53246 -0.52071 -0.47881 -0.46937 -0.46379 -0.45825 -0.44638 -0.43631 -0.43087 -0.42377 -0.41637 -0.41211 -0.40564 -0.39745 -0.39450 -0.39313 -0.38593 -0.37934 -0.37638 -0.37535 -0.36975 -0.36040 -0.35541 -0.34825 -0.34000 -0.33627 -0.32531 -0.31679 -0.31221 -0.30563 -0.29615 -0.29542 -0.28075 -0.27755 -0.27385 -0.26096 -0.24159 -0.23458 -0.22289 -0.20918 -0.19927 -0.18343 -0.07833 -0.06468 -0.04059 -0.03383 -0.02426 -0.01606 0.02954 0.04513 0.05791 0.06172 0.08745 0.09313 0.09661 0.10179 0.10525 0.11322 0.11755 0.12390 0.12800 0.13226 0.13300 0.13954 0.14557 0.14859 0.15543 0.15864 0.16141 0.16615 0.16914 0.17514 0.17728 0.18274 0.18865 0.19589 0.20401 0.20589 0.21186 0.21779 0.22311 0.22790 0.23551 0.23650 0.24501 0.24651 0.25813 0.26056 0.26534 0.27092 0.27277 0.28213 0.29364 0.29879 0.29983 0.30329 0.30666 0.31557 0.31827 0.32850 0.33033 0.33892 0.34379 0.34855 0.35430 0.35601 0.35862 0.36251 0.36532 0.37045 0.37454 0.37673 0.38233 0.38871 0.39468 0.39744 0.40074 0.40358 0.40434 0.41174 0.41539 0.42032 0.42598 0.43020 0.43332 0.44402 0.44756 0.45294 0.45503 0.46452 0.47349 0.48086 0.49087 0.50113 0.50774 0.52076 0.53913 0.54463 0.55397 0.56611 0.57667 0.59650 0.60089 0.61277 0.62028 0.63175 0.63618 0.64809 0.65756 0.66634 0.68583 0.69539 0.71175 0.73112 0.73949 0.75992 0.76729 0.78342 0.79097 0.80451 0.81284 0.82062 0.85152 0.85780 0.85998 0.86958 0.88865 0.89638 0.91389 0.91846 0.92920 0.94910 0.95237 0.95973 0.96534 0.97212 0.98837 1.00708 1.00948 1.03252 1.03611 1.05156 1.05689 1.06340 1.06869 1.09582 1.10149 1.11191 1.13318 1.13633 1.15203 1.16502 1.17778 1.19470 1.20599 1.21989 1.22133 1.23906 1.28641 1.33494 1.36139 1.39362 1.42624 1.44899 1.46191 1.65338 1.73612 1.74758 1.79405 22.25312 22.27402 22.43159 22.45131 22.51284 22.52795 22.53761 22.55174 22.56289 22.57638 22.59265 22.64023 22.66496 22.67007 22.68546 22.71089 22.72848 22.75417 22.78003 22.79128 41.51654 41.52688 41.55699 41.56493 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O 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 -0.293976 -0.288586 -0.286184 -0.218515 0.492717 -0.668017 0.392033 0.384812 0.398890 -0.590398 -0.495132 -0.443926 0.253599 -0.407756 -0.333928 0.181690 0.243700 -0.409744 -0.406709 -0.326399 -0.240758 -0.241670 -0.537058 -0.520376 0.245044 0.247700 0.262558 0.271554 0.236329 0.238953 0.270282 0.239843 0.252684 0.240561 0.229635 0.229330 0.228780 0.242075 0.228662 0.258672 0.228882 0.210144 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O C C C C C C C C C C C C C C C C C C C C -0.293976 -0.288586 -0.286184 -0.218515 0.492717 -0.175273 0.392033 0.384812 0.398890 -0.327840 -0.223578 -0.207597 0.253599 -0.168802 -0.063646 0.181690 0.243700 -0.169901 -0.166148 -0.073715 -0.011123 -0.012340 0.162459 0.177323 0.00000 6.35752265e-01 5.02069535e-01 5.85448827e-02 3.54418412e+02 -1.77004673e+01 2.20803974e+02 -6.17794433e+00 8.03779023e+00 1.56806466e+02 -18.7056 -8.3725 -0.0004 -0.0003 0.0004 2.4497 4.3432 12.7915 13.6259 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 -8.4890 12.5612 13.1491 49.2173 55.1849 72.2205 91.5438 97.2263 107.8687 154.2551 158.2466 172.9840 187.9513 195.6507 221.1983 261.0522 275.3215 288.4287 296.9961 314.3521 344.2920 392.7664 398.2205 411.5450 438.6071 471.4867 478.3995 482.3738 510.4349 521.8158 528.4410 540.0815 594.5998 598.9246 619.1882 641.4887 677.6169 715.6468 720.6536 725.1587 757.8124 759.5970 764.9483 777.5942 811.0092 820.8993 836.0418 870.5179 871.4005 906.1515 909.2870 916.4449 939.9904 947.5973 955.4436 957.8532 959.5149 972.6474 992.3273 998.5586 1023.2612 1078.4572 1110.5487 1110.9529 1113.9278 1116.0314 1142.1733 1144.8859 1155.4001 1158.5790 1159.7287 1173.5582 1207.9879 1218.5770 1232.8014 1245.9818 1259.1411 1268.8397 1272.2729 1294.8802 1353.3812 1380.7773 1405.6893 1410.3695 1424.9730 1426.7962 1436.8515 1444.0725 1451.0980 1454.7686 1459.6624 1466.8874 1473.2950 1480.8662 1498.9219 1513.6942 1583.2250 1584.7194 1604.6623 1608.7138 1641.8991 1646.3780 2966.2038 2974.2012 3007.9225 3056.2746 3082.7580 3100.2780 3122.0645 3125.6930 3126.6015 3127.5640 3134.8378 3138.5385 3144.4320 3154.2786 3155.2577 3163.4512 3167.9720 3194.9432 5.1847 4.8183 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