Gaussian 09 GINC-KIMIK2023 CBGUSER 000282615 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 312.23689999999976 0 1 AuxInfo=1/0/N:22,21,23,24,13,17,12,19,18,20,14,9,25,10,6,8,5,11,16,15,7,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2/rA:41OONN2C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4s5;s6;s3;s9;s4s8;s5;s6;s10;s1s14;s2s15;s8;s10;s11;s16s18;s12;s13s21;s17;s19s23;s1s2;s9;s9;s3;s12;s13;s14;s18;s17;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22621.inp" -scrdir="/scratch/" chk=000282615.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 000282615 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 3 4 4 5 5 5 6 6 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 21 21 22 23 23 24 25 25 15 25 16 25 7 9 28 7 11 6 7 12 8 13 11 17 10 26 27 14 18 19 21 29 22 30 15 31 16 20 23 33 20 32 24 34 35 22 36 37 24 38 39 40 41 1.3886 1.4659 1.3885 1.466 1.4011 1.4908 1.0184 1.3382 1.3996 1.4161 1.4734 1.4156 1.454 1.4206 1.42 1.418 1.5072 1.1167 1.1202 1.4213 1.3947 1.4249 1.3827 1.0906 1.3815 1.0908 1.3743 1.088 1.4286 1.3758 1.3811 1.091 1.4152 1.0906 1.3786 1.09 1.0862 1.4126 1.0883 1.0901 1.4163 1.0876 1.0898 1.098 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 15 16 7 7 9 7 6 6 7 5 5 8 3 3 4 6 6 11 3 3 3 10 10 26 9 9 14 4 4 8 5 5 21 6 6 22 10 10 15 1 1 14 2 2 15 8 8 23 10 10 20 11 11 24 16 16 18 12 12 22 13 13 21 17 17 24 19 19 23 1 1 1 2 2 40 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 25 25 9 28 28 11 7 12 12 8 13 13 4 5 5 11 17 17 10 26 27 26 27 27 14 18 18 8 19 19 21 29 29 22 30 30 15 31 31 14 16 16 15 20 20 23 33 33 20 32 32 24 34 34 18 35 35 22 36 36 21 37 37 24 38 38 23 39 39 2 40 41 40 41 41 106.0706 106.0369 118.9234 117.5878 115.2184 118.9611 117.4579 119.5956 122.9458 119.3997 118.748 121.8523 117.751 118.854 123.297 118.4198 123.1109 118.4693 109.6262 111.1895 107.9915 111.9958 110.8255 105.0694 118.4564 120.0089 121.5322 122.437 117.3576 120.2036 120.6918 119.7586 119.5485 120.7776 118.994 120.2284 116.1081 121.2889 122.603 127.9426 109.8626 122.1948 109.9204 128.097 121.9825 120.8409 119.009 120.1501 122.0762 119.948 117.9754 119.6807 118.5528 121.7665 116.1054 122.3445 121.5501 119.8869 120.6128 119.5001 120.2986 120.4182 119.2831 120.2772 120.5501 119.1727 120.5284 120.3878 119.0838 108.1061 107.8907 107.869 107.8924 107.869 116.9306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 25 25 15 15 15 25 25 16 16 16 9 9 28 28 7 7 7 28 28 28 11 11 7 7 7 7 12 12 6 6 12 12 6 6 7 7 5 5 13 13 5 5 8 8 6 6 17 17 6 6 11 11 3 3 26 26 27 27 9 9 18 18 9 9 14 14 4 4 8 8 5 5 29 29 6 6 30 30 10 10 31 31 1 1 14 14 2 2 15 15 8 8 33 33 10 10 32 32 11 11 34 34 12 12 36 36 17 17 38 38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 15 15 25 25 25 16 16 25 25 25 7 7 7 7 9 9 9 9 9 9 7 7 11 11 6 6 6 6 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 11 11 11 11 17 17 17 17 10 10 10 10 10 10 14 14 14 14 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 15 15 15 15 16 16 16 16 20 20 20 20 23 23 23 23 20 20 20 20 24 24 24 24 22 22 22 22 24 24 24 24 14 16 2 40 41 15 20 1 40 41 4 5 4 5 10 26 27 10 26 27 3 5 8 19 8 13 8 13 3 4 3 4 21 29 21 29 11 17 11 17 22 30 22 30 4 19 4 19 23 33 23 33 14 18 14 18 14 18 15 31 15 31 20 32 20 32 24 34 24 34 22 36 22 36 21 37 21 37 1 16 1 16 2 20 2 20 18 35 18 35 24 38 24 38 16 35 16 35 23 39 23 39 13 37 13 37 19 39 19 39 179.6124 -0.409 0.5868 -115.85 116.9846 0.2966 -179.7712 -0.5436 115.8921 -116.9414 10.0206 -173.4595 156.9457 -26.5344 172.853 48.4705 -66.3056 25.1726 -99.2099 146.0141 174.3414 -2.0117 1.6865 -178.7999 0.1825 -179.8403 -179.523 0.4542 -175.2159 1.0991 4.4789 -179.206 -0.4064 179.2008 179.905 -0.4878 -0.4631 179.5253 179.5605 -0.4511 -0.2289 179.8637 179.7476 -0.1597 -0.4543 -179.9544 179.5567 0.0566 179.9714 -0.0653 -0.0402 179.9231 65.2347 -115.3331 -170.8534 8.5789 -53.8755 125.5568 179.2968 -0.6242 -0.1264 179.9526 -179.0829 0.6782 0.3315 -179.9074 -179.5702 0.5244 -0.0452 -179.9506 0.1213 179.9665 -179.4867 0.3585 -0.0545 -179.9664 179.8517 -0.0602 179.8853 -0.0909 -0.1948 179.829 0.073 -179.864 -179.947 0.116 -179.8472 0.1777 0.0776 -179.8975 0.0119 179.9717 -179.951 0.0088 -0.2959 179.6794 179.9385 -0.0862 0.0161 -179.9414 179.9184 -0.0391 0.1109 -179.9762 -179.736 0.1769 0.0006 179.9586 -179.9598 -0.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 246 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 13386 LenP2D= 42037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.85D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00170 0.00227 0.00551 0.01093 0.01273 0.01513 0.01593 0.01674 0.01709 0.01731 0.01812 0.01868 0.01938 0.01974 0.01990 0.01999 0.02008 0.02009 0.02021 0.02045 0.02073 0.02078 0.02101 0.02110 0.02125 0.02146 0.02158 0.02180 0.02202 0.02216 0.02227 0.02325 0.03333 0.05288 0.06163 0.07425 0.10087 0.10357 0.11539 0.11790 0.13086 0.15647 0.15866 0.15965 0.15998 0.15999 0.16000 0.16001 0.16007 0.16018 0.16024 0.16058 0.16686 0.21428 0.21920 0.22003 0.22036 0.22483 0.22603 0.22703 0.23395 0.23961 0.24441 0.24579 0.24615 0.24891 0.24996 0.25047 0.25763 0.27027 0.30637 0.31756 0.32206 0.32566 0.32962 0.33256 0.33799 0.33941 0.34698 0.34714 0.34737 0.34806 0.34810 0.34816 0.34878 0.35022 0.35070 0.35125 0.35318 0.35469 0.37255 0.37668 0.38224 0.38416 0.39576 0.39999 0.40526 0.40974 0.41253 0.42380 0.42650 0.42926 0.43904 0.44869 0.44902 0.45397 0.45622 0.46884 0.47144 0.47472 0.47532 0.48437 0.48452 0.49469 0.52385 0.58513 RFO step: Lambda=-5.03057236D-08. 1 2 0.00124079 0.00000081 0.00000462 0.00000459 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.68333 2.80857 2.68287 2.81047 2.62255 2.77905 1.92308 2.53085 2.63428 2.72120 2.78852 2.69480 2.76890 2.69831 2.72322 2.69367 2.88176 2.09486 2.08889 2.69920 2.67578 2.69729 2.64915 2.07131 2.64755 2.06729 2.63299 2.06635 2.67106 2.63607 2.65161 2.06944 2.69065 2.07131 2.64746 2.06799 2.06512 2.68591 2.06938 2.07005 2.69167 2.06993 2.07078 2.09138 2.07982 1.83280 1.82978 2.15217 2.08126 2.04937 2.08697 2.05680 2.08340 2.14299 2.07768 2.06420 2.14130 2.05334 2.08347 2.14637 2.05142 2.16215 2.06962 1.96942 1.92325 1.83837 1.91031 1.94308 1.87636 2.08602 2.09988 2.09707 2.14713 2.04980 2.08625 2.11568 2.10992 2.05758 2.12009 2.08730 2.07580 2.04609 2.11175 2.12533 2.22638 1.92273 2.13365 1.92702 2.23281 2.12272 2.11501 2.09591 2.07227 2.12950 2.08040 2.07328 2.10659 2.05097 2.12563 2.03728 2.12003 2.12586 2.08676 2.09819 2.09823 2.09623 2.09392 2.09303 2.09435 2.09414 2.09469 2.09455 2.09586 2.09277 1.87636 1.90259 1.90328 1.90233 1.90239 1.97442 3.02217 -0.15074 0.24306 -1.81666 2.30321 0.15453 -3.02523 -0.24413 1.81575 -2.30487 0.01125 -3.13109 -3.09978 0.04107 -2.16800 1.97401 -0.04482 0.94354 -1.19763 3.06672 3.13983 -0.00100 -0.00142 -3.14118 -0.00264 3.13985 3.13826 -0.00244 -3.13778 0.00303 0.00453 -3.13784 0.00232 -3.13717 -3.14001 0.00369 0.00047 -3.14101 3.14113 -0.00035 0.00088 -3.14057 -3.13978 0.00195 0.00166 3.14138 -3.14004 -0.00032 -3.14144 0.00045 0.00026 -3.14103 0.90020 -2.26314 3.04859 -0.11476 -1.16266 1.95718 3.10887 -0.02780 -0.01100 3.13551 -3.11025 0.02625 0.00945 -3.13723 3.13996 -0.00112 0.00013 -3.14094 -0.00056 3.14138 3.13898 -0.00226 0.00086 -3.14159 -3.14086 -0.00013 3.11169 0.00486 -0.03486 3.14149 -0.00262 -3.10886 3.10963 0.00338 -3.10479 0.03148 -0.00520 3.13107 -0.00002 3.14148 3.14128 -0.00040 -0.00118 -3.13742 -3.13769 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-0.00044 -0.00005 0.00005 -0.00049 -0.00046 -0.00030 -0.00096 -0.00094 -0.00077 -0.00053 -0.00063 0.00008 0.00001 -0.00022 -0.00006 -0.00034 -0.00019 0.00060 0.00070 0.00073 0.00083 0.00023 0.00038 0.00010 0.00025 -0.00028 -0.00018 -0.00044 -0.00034 0.00001 -0.00011 0.00017 0.00005 0.00037 0.00045 0.00028 0.00035 -0.00030 -0.00033 -0.00020 -0.00023 0.00160 0.00187 0.00162 0.00189 0.00187 0.00213 0.00032 0.00003 0.00005 -0.00024 -0.00025 -0.00041 0.00002 -0.00014 -0.00019 -0.00008 -0.00026 -0.00016 -0.00009 0.00000 -0.00024 -0.00015 0.00012 0.00003 0.00025 0.00015 0.00014 -0.00001 0.00043 0.00028 -0.00010 -0.00022 0.00003 -0.00009 0.00001 -0.00009 0.00015 0.00005 -0.00005 -0.00002 -0.00003 0.00000 -0.00012 -0.00002 0.00004 0.00014 0.00001 0.00005 -0.00010 -0.00006 -0.00008 0.00001 -0.00018 -0.00008 0.00015 0.00011 0.00013 0.00008 2.68329 2.80861 2.68284 2.81050 2.62253 2.77911 1.92308 2.53088 2.63428 2.72120 2.78853 2.69478 2.76888 2.69828 2.72324 2.69364 2.88167 2.09491 2.08887 2.69924 2.67580 2.69727 2.64917 2.07130 2.64757 2.06730 2.63296 2.06635 2.67103 2.63607 2.65164 2.06944 2.69065 2.07132 2.64748 2.06800 2.06511 2.68589 2.06938 2.07005 2.69165 2.06994 2.07078 2.09138 2.07984 1.83284 1.82983 2.15220 2.08135 2.04924 2.08699 2.05679 2.08339 2.14300 2.07770 2.06421 2.14127 2.05335 2.08349 2.14634 2.05141 2.16217 2.06960 1.96915 1.92339 1.83806 1.91036 1.94353 1.87631 2.08592 2.10000 2.09706 2.14712 2.04980 2.08626 2.11569 2.10994 2.05755 2.12009 2.08733 2.07577 2.04611 2.11166 2.12541 2.22637 1.92277 2.13362 1.92704 2.23275 2.12276 2.11502 2.09596 2.07221 2.12949 2.08042 2.07326 2.10661 2.05093 2.12565 2.03726 2.12004 2.12587 2.08676 2.09818 2.09825 2.09623 2.09391 2.09304 2.09437 2.09410 2.09472 2.09452 2.09586 2.09280 1.87639 1.90262 1.90327 1.90242 1.90240 1.97429 3.02250 -0.15027 0.24241 -1.81745 2.30258 0.15422 -3.02540 -0.24354 1.81643 -2.30428 0.01071 -3.13152 -3.09983 0.04112 -2.16849 1.97355 -0.04512 0.94258 -1.19856 3.06595 3.13929 -0.00163 -0.00134 -3.14117 -0.00285 3.13979 3.13792 -0.00262 -3.13718 0.00373 0.00526 -3.13701 0.00255 -3.13678 -3.13991 0.00394 0.00020 -3.14118 3.14069 -0.00069 0.00090 -3.14068 -3.13960 0.00200 0.00203 -3.14136 -3.13976 0.00004 3.14144 0.00012 0.00006 -3.14126 0.90180 -2.26127 3.05021 -0.11287 -1.16079 1.95931 3.10919 -0.02777 -0.01096 3.13527 -3.11050 0.02584 0.00947 -3.13738 3.13977 -0.00120 -0.00013 -3.14110 -0.00066 3.14138 3.13874 -0.00241 0.00099 -3.14156 -3.14062 0.00002 3.11183 0.00485 -0.03443 -3.14141 -0.00272 -3.10908 3.10965 0.00329 -3.10478 0.03139 -0.00505 3.13112 -0.00007 3.14146 3.14125 -0.00040 -0.00129 -3.13744 -3.13765 0.00939 0.00012 -3.14122 3.14106 -0.00028 -0.00112 3.14142 3.14003 -0.00061 -0.00002 3.14133 -3.14155 -0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000009 0.007265 0.001241 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.163913e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 3 4 4 5 5 5 6 6 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 21 21 22 23 23 24 25 25 15 25 16 25 7 9 28 7 11 6 7 12 8 13 11 17 10 26 27 14 18 19 21 29 22 30 15 31 16 20 23 33 20 32 24 34 35 22 36 37 24 38 39 40 41 1.42 1.4862 1.4197 1.4872 1.3878 1.4706 1.0177 1.3393 1.394 1.44 1.4756 1.426 1.4652 1.4279 1.4411 1.4254 1.525 1.1086 1.1054 1.4284 1.416 1.4273 1.4019 1.0961 1.401 1.094 1.3933 1.0935 1.4135 1.3949 1.4032 1.0951 1.4238 1.0961 1.401 1.0943 1.0928 1.4213 1.0951 1.0954 1.4244 1.0954 1.0958 1.1067 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 15 16 7 7 9 7 6 6 7 5 5 8 3 3 4 6 6 11 3 3 3 10 10 26 9 9 14 4 4 8 5 5 21 6 6 22 10 10 15 1 1 14 2 2 15 8 8 23 10 10 20 11 11 24 16 16 18 12 12 22 13 13 21 17 17 24 19 19 23 1 1 1 2 2 40 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 25 25 9 28 28 11 7 12 12 8 13 13 4 5 5 11 17 17 10 26 27 26 27 27 14 18 18 8 19 19 21 29 29 22 30 30 15 31 31 14 16 16 15 20 20 23 33 33 20 32 32 24 34 34 18 35 35 22 36 36 21 37 37 24 38 38 23 39 39 2 40 41 40 41 41 105.0116 104.8388 123.3104 119.2474 117.4202 119.5745 117.8457 119.3703 122.7841 119.0423 118.2702 122.6875 117.648 119.3739 122.9781 117.5375 123.882 118.5805 112.8397 110.1943 105.3308 109.4527 111.3303 107.5077 119.5204 120.3143 120.1535 123.0217 117.4447 119.5334 121.2197 120.8895 117.8907 121.4719 119.5936 118.9344 117.2326 120.9945 121.7722 127.5621 110.1642 122.249 110.4103 127.9309 121.6226 121.181 120.0867 118.7323 122.0113 119.1981 118.79 120.6986 117.5119 121.7895 116.7278 121.4686 121.8029 119.5626 120.2174 120.22 120.1052 119.9728 119.9219 119.9975 119.9856 120.0169 120.009 120.0842 119.9069 107.5074 109.0104 109.0501 108.9955 108.9988 113.126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 25 25 15 15 15 25 25 16 16 16 9 9 28 28 7 7 7 28 28 28 11 11 7 7 7 7 12 12 6 6 12 12 6 6 7 7 5 5 13 13 5 5 8 8 6 6 17 17 6 6 11 11 3 3 26 26 27 27 9 9 18 18 9 9 14 14 4 4 8 8 5 5 29 29 6 6 30 30 10 10 31 31 1 1 14 14 2 2 15 15 8 8 33 33 10 10 32 32 11 11 34 34 12 12 36 36 17 17 38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 15 15 25 25 25 16 16 25 25 25 7 7 7 7 9 9 9 9 9 9 7 7 11 11 6 6 6 6 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 11 11 11 11 17 17 17 17 10 10 10 10 10 10 14 14 14 14 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 15 15 15 15 16 16 16 16 20 20 20 20 23 23 23 23 20 20 20 20 24 24 24 24 22 22 22 22 24 24 24 14 16 2 40 41 15 20 1 40 41 4 5 4 5 10 26 27 10 26 27 3 5 8 19 8 13 8 13 3 4 3 4 21 29 21 29 11 17 11 17 22 30 22 30 4 19 4 19 23 33 23 33 14 18 14 18 14 18 15 31 15 31 20 32 20 32 24 34 24 34 22 36 22 36 21 37 21 37 1 16 1 16 2 20 2 20 18 35 18 35 24 38 24 38 16 35 16 35 23 39 23 39 13 37 13 37 19 39 19 173.1577 -8.6365 13.9261 -104.0869 131.9645 8.854 -173.3326 -13.9879 104.0348 -132.0595 0.6443 -179.398 -177.6043 2.3533 -124.2175 113.1026 -2.5683 54.061 -68.6189 175.7102 179.8988 -0.0571 -0.0812 -179.9761 -0.151 179.9004 179.809 -0.1396 -179.7817 0.1735 0.2597 -179.785 0.1328 -179.7464 -179.9092 0.2115 0.0271 -179.9665 179.9734 -0.0202 0.0507 -179.9415 -179.896 0.1118 0.095 -180.0122 -179.9111 -0.0182 180.0087 0.0256 0.0152 -179.9679 51.5778 -129.6686 174.6712 -6.5752 -66.6155 112.1381 178.1253 -1.5929 -0.6304 179.6514 -178.2041 1.504 0.5416 -179.7503 179.9064 -0.064 0.0077 -179.9627 -0.0323 179.9877 179.8504 -0.1296 0.0495 -179.9996 -179.9582 -0.0074 178.2869 0.2784 -1.9973 -180.0058 -0.1499 -178.1246 178.1685 0.1938 -177.8912 1.8037 -0.298 179.3969 -0.0013 179.9936 179.9821 -0.0231 -0.0673 -179.7611 -179.7766 0.5296 0.0064 -179.9816 179.9756 -0.0124 -0.0596 179.9896 179.9204 -0.0304 -0.0097 179.9783 -180.0046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.23689999999976 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0.1693 -2.0426 0.0061 13.1633 1.2132 -14.3765 0.1693 -2.0426 0.0061 14.0192 -27.1485 17.3926 -30.9277 -39.6152 -49.7164 27.2915 14.2961 5.7839 11.0011 -12089.0983 -2325.4431 -542.8643 -297.1789 -442.8545 -78.6215 -33.5572 7.1004 26.2097 -2501.6148 -2477.0414 -563.9720 11.1595 2.3073 25.8514 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.23689999999976 AuxInfo=1/0/N:22,21,23,24,13,17,12,19,18,20,14,9,25,10,6,8,5,11,16,15,7,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2/rA:41OONN2C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4s5;s6;s3;s9;s4s8;s5;s6;s10;s1s14;s2s15;s8;s10;s11;s16s18;s12;s13s21;s17;s19s23;s1s2;s9;s9;s3;s12;s13;s14;s18;s17;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.398053 0.000000 5.408085 6.429966 0.000000 6.360508 7.785835 2.333358 0.000000 6.828288 8.352498 2.472328 2.474369 0.000000 7.773901 9.496130 3.763829 2.881114 1.439995 0.000000 6.069812 7.439116 1.387795 1.339267 1.475619 2.497212 0.000000 8.014386 9.786727 4.228292 2.491863 2.503813 1.465240 2.840655 0.000000 5.070968 5.729853 1.470609 2.817243 3.853106 5.013111 2.516008 5.171332 0.000000 3.771045 4.206292 2.495828 3.973511 4.823108 6.030559 3.623836 6.254666 1.524959 0.000000 7.326870 8.956911 3.619068 1.394001 2.830603 2.485161 2.362148 1.441067 4.210131 5.320841 0.000000 7.000744 8.387501 2.928522 3.775511 1.426025 2.474143 2.547511 3.807326 4.396999 5.160737 4.256552 0.000000 8.719168 10.502217 4.933189 4.308046 2.461733 1.427882 3.799541 2.538814 6.284340 7.232103 3.817513 2.815718 0.000000 2.523849 3.650569 3.020868 4.157414 4.864058 5.951412 3.837884 6.169574 2.551905 1.428353 5.339992 5.211072 7.083848 0.000000 1.419955 2.326609 4.347492 5.525464 6.138070 7.218318 5.205271 7.463630 3.810421 2.408926 6.659378 6.343078 8.274963 1.393317 0.000000 2.323330 1.419713 5.103105 6.513138 7.164454 8.345642 6.165078 8.620391 4.326684 2.802160 7.745806 7.268619 9.417807 2.457835 1.413464 0.000000 9.147736 11.027586 5.648515 3.764143 3.836696 2.550981 4.261996 1.425430 6.532203 7.603145 2.464528 5.023202 3.031089 7.448350 8.701678 9.903649 0.000000 4.182433 3.764838 3.653059 5.262446 6.074151 7.342291 4.902619 7.599252 2.551510 1.415959 6.632650 6.259803 8.515231 2.465157 2.777273 2.399947 8.956076 0.000000 7.933209 9.539990 4.743027 2.411357 4.257570 3.797554 3.643034 2.478266 4.995110 6.046349 1.427344 5.683336 5.013811 6.058614 7.306346 8.362475 2.826582 7.291278 0.000000 3.645852 2.529079 4.860584 6.441529 7.173106 8.435920 6.077416 8.716805 3.874791 2.483876 7.772118 7.265348 9.559354 2.888357 2.451812 1.394948 10.053565 1.423831 8.392882 0.000000 8.035936 9.511036 4.330119 4.938108 2.463966 2.859440 3.829243 4.324368 5.798866 6.520539 5.133531 1.401869 2.445541 6.470729 7.521404 8.476574 5.270218 7.598843 6.538085 8.542373 0.000000 8.840987 10.515288 5.164344 5.149229 2.842300 2.467906 4.317383 3.821261 6.615042 7.445060 4.951801 2.439569 1.401024 7.310733 8.412964 9.481772 4.431756 8.632228 6.251275 9.612695 1.421323 0.000000 9.623501 11.487608 6.407616 4.234657 4.965959 3.828172 5.067741 2.464111 7.045727 8.108796 2.842053 6.258545 4.433452 7.961525 9.188379 10.374262 1.403173 9.434888 2.446962 10.521332 6.627676 5.833612 0.000000 9.063446 10.795005 6.025564 3.703885 5.135264 4.317273 4.817693 2.853345 6.380055 7.418511 2.458008 6.536195 5.262045 7.342804 8.553297 9.665705 2.448716 8.681859 1.400977 9.759492 7.173641 6.619616 1.424371 0.000000 1.486233 1.487238 6.621167 7.693509 8.225182 9.224444 7.414177 9.462634 6.103811 4.657325 8.713463 8.329809 10.173684 3.670733 2.306166 2.304115 10.604970 4.642555 9.256500 3.672192 9.368728 10.244123 11.038451 10.408534 0.000000 5.918722 6.222082 2.125350 3.507914 4.444008 5.623522 3.196084 5.810499 1.108550 2.163412 4.860675 4.869023 6.854513 3.460329 4.571789 4.804291 7.157620 2.618050 5.595743 4.040954 6.245400 7.121179 7.657536 6.970733 6.807129 0.000000 5.356360 6.193886 2.060140 2.262386 3.997561 4.909278 2.527238 4.750645 1.105395 2.184882 3.577159 4.850965 6.283548 2.917274 4.195862 4.828030 6.013826 3.237553 4.121601 4.482233 6.226423 6.838860 6.337690 5.522287 6.431031 1.785513 0.000000 5.451205 6.359938 1.017652 3.253172 2.639351 4.064405 2.083659 4.817700 2.139319 2.776279 4.438991 2.555542 5.019583 3.257567 4.426166 5.092291 6.239106 3.742174 5.656871 4.844671 3.909926 4.968000 7.136077 6.886428 6.612397 2.569927 2.975348 0.000000 6.562802 7.708075 2.628699 4.138221 2.199965 3.476100 2.803844 4.700086 4.005311 4.605614 4.903457 1.096088 3.911405 4.770318 5.815686 6.593661 5.995594 5.550376 6.302548 6.509337 2.145745 3.421248 7.163897 7.294702 7.792041 4.382263 4.683480 1.916616 0.000000 9.536159 11.412993 5.902167 4.965194 3.456798 2.185959 4.679678 2.773808 7.193723 8.167306 4.197466 3.909554 1.093961 7.971665 9.158222 10.347301 2.708363 9.481373 5.179596 10.527209 3.430678 2.154682 4.062624 5.130824 11.008882 7.775317 7.080731 6.065464 5.005061 0.000000 2.841700 4.502924 2.831410 3.536758 4.185549 5.125712 3.272156 5.300971 2.770551 2.201007 4.564654 4.672120 6.242386 1.093464 2.177480 3.454284 6.527819 3.460847 5.323083 3.981811 5.871148 6.563298 7.062310 6.532468 4.217504 3.836183 2.917718 3.181119 4.438836 7.073700 0.000000 5.277502 4.683492 3.913107 5.539664 6.379277 7.661294 5.191874 7.912942 2.744204 2.172693 6.923376 6.549246 8.840599 3.453028 3.873311 3.394165 9.274186 1.096090 7.559411 2.175299 7.893488 8.947586 9.738755 8.960187 5.678756 2.344559 3.440351 3.996224 5.810692 9.813387 4.361625 0.000000 9.813448 11.752669 6.330925 4.671055 4.228693 2.804183 4.953126 2.190015 7.352589 8.402692 3.463140 5.199958 2.727119 8.203840 9.431897 10.659393 1.095098 9.762275 3.921475 10.843867 5.150345 4.074589 2.155339 3.433903 11.290134 7.968325 6.933170 6.795982 6.251073 2.041603 7.256779 10.090300 0.000000 7.667387 9.107243 4.776491 2.589093 4.844940 4.647099 3.926440 3.454634 4.696557 5.678419 2.162856 6.243008 5.950893 5.776625 6.972543 7.927766 3.920518 6.821958 1.094334 7.898073 7.243800 7.114432 3.452024 2.185318 8.896240 5.247867 3.688344 5.763313 6.712537 6.207747 5.175617 7.057274 5.015532 0.000000 4.497597 2.844525 5.786162 7.419737 8.144234 9.436997 7.050734 9.732559 4.755536 3.478304 8.768115 8.174151 10.550861 3.981133 3.447662 2.175248 11.078336 2.204889 9.361457 1.092813 9.437051 10.557951 11.533762 10.739111 4.218788 4.729804 5.373420 5.717212 7.356647 11.535424 5.074574 2.527836 11.874695 8.820411 0.000000 8.398203 9.743975 4.985266 5.906496 3.455175 3.954506 4.715120 5.419417 6.421368 7.016584 6.198134 2.170168 3.437303 6.978593 7.915061 8.778802 6.343911 7.973457 7.611247 8.833794 1.095068 2.187720 7.711137 8.268164 9.652706 6.796029 6.981261 4.377610 2.465836 4.332124 6.478056 8.249594 6.163912 8.284871 9.666146 0.000000 9.727725 11.428520 6.237619 6.219819 3.937721 3.457044 5.412744 4.703722 7.695195 8.493523 5.932457 3.431608 2.167088 8.321036 9.372717 10.444328 5.084005 9.660703 7.173821 10.606646 2.184806 1.095421 6.477020 7.406312 11.118641 8.182881 7.934092 5.985263 4.320415 2.477567 7.565632 9.977293 4.518789 8.086172 11.540516 2.518913 0.000000 10.579566 12.498585 7.493366 5.329842 5.949845 4.716626 6.143869 3.453984 8.139698 9.192030 3.937410 7.184109 5.093497 9.007609 10.207062 11.414493 2.169105 10.520411 3.437670 11.592657 7.418433 6.483148 1.095359 2.188524 11.994008 8.743132 7.417748 8.202218 8.134065 4.517253 8.085901 10.827326 2.477074 4.360005 12.608497 8.480021 6.992516 0.000000 9.666288 11.355428 6.911356 4.578822 6.199821 5.413029 5.778306 3.949139 7.104011 8.096775 3.451048 7.609854 6.337144 8.025506 9.180268 10.256802 3.439284 9.304593 2.168559 10.348429 8.268871 7.704107 2.187711 1.095811 10.953777 7.661220 6.159150 7.816945 8.338264 6.146404 7.256603 9.566027 4.332963 2.526835 11.300481 9.363222 8.468937 2.518693 0.000000 2.122563 2.123247 7.221476 8.036835 8.829341 9.742900 7.931266 9.828519 6.583759 5.179790 8.991844 9.076821 10.752426 4.202717 2.928914 2.926387 10.900556 5.166852 9.374201 4.204563 10.147765 10.940194 11.202866 10.483198 1.106712 7.299852 6.749833 7.341897 8.610345 11.532507 4.687503 6.175489 11.636269 8.931514 4.690988 10.508946 11.835584 12.125118 10.928736 0.000000 2.118485 2.118707 7.269825 8.440762 8.714948 9.711244 8.050974 10.058599 6.906407 5.474611 9.428205 8.679779 10.546605 4.449107 3.125673 3.124093 11.188972 5.459640 10.050387 4.451205 9.607221 10.505618 11.700345 11.166771 1.100591 7.613365 7.312091 7.142108 8.119698 11.383415 4.908530 6.481931 11.799274 9.768719 4.909832 9.793068 11.311218 12.637779 11.754057 1.841981 0.000000 0.3817062 0.1034323 0.0935674 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 268 268 268 268 268 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16653 NPrTT= 86478 LenC2= 13628 LenP2D= 42720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.72D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1068.06661750865 -1068.13766257352 -0.071045064867 -1068.31187540312 -0.174212829605 -1067.82517343408 0.486701969045 -1068.33087443531 -0.505701001228 -1068.38151596616 -0.050641530853 -1068.38252497822 -0.001009012055 -1068.38257380995 -0.000048831731 -1068.38257897724 -0.000005167296 -1068.38258976674 -0.000010789500 -1068.38258965313 0.000000113615 -1068.38259019157 -0.000000538440 -1068.38259037552 -0.000000183949 -1068.38259041060 -0.000000035083 -1068.38259041261 -0.000000002008 -1068.38259041269 -0.000000000079 -1068.38259041275 -0.000000000067 -1068.38259041 17 1.063976379034e+03 -6.328502829472e+03 2.275821417678e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 939524096 MDV= 143118853 LenX= 143118853 LenY= 143038888 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.43352607e-01 -9.03545627e-01 2.32184156e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000159621 -0.006719656 -0.015181490 0.014441446 0.000252010 0.008845938 -0.008655940 0.012541260 0.007363027 0.002449202 0.001252934 -0.001688858 0.009372366 0.008476477 -0.000111955 -0.009831659 0.001306546 0.000340836 0.005586945 -0.003723026 -0.004690192 -0.005130749 -0.003322134 -0.000222877 -0.008598842 0.004912636 -0.007078489 -0.012331734 0.002263092 -0.005154079 0.014092894 0.006197393 0.001606656 0.010242697 0.007220264 0.000201469 -0.006966257 0.008591805 -0.001193350 -0.006016073 0.000841604 -0.000822545 0.006447054 0.005027159 0.016517021 -0.011392078 -0.003312058 -0.013950079 0.002299350 -0.013177227 0.001008603 0.001766087 0.004424806 0.010726580 0.013554770 -0.002843823 0.001158854 -0.001058168 0.003439247 0.007298061 -0.000636158 -0.011888542 0.000971089 -0.001498294 -0.012628220 0.000906461 -0.009163690 0.008881606 -0.001234804 -0.013762413 0.007512362 -0.001434980 0.006030264 -0.002499980 -0.002681697 0.001387397 -0.005117650 -0.002812319 -0.000357797 -0.005164675 0.006657121 0.001983598 -0.002100551 -0.000390143 0.003049707 -0.002343104 -0.000438181 -0.001571744 -0.002301308 0.000187538 -0.001426623 -0.000663158 -0.002882489 -0.003125967 0.001398198 0.001255159 -0.003596157 0.000105621 -0.000253423 0.002926993 0.000956701 0.000157568 0.002831243 0.000693502 0.003236476 0.002630701 -0.003970680 0.000448055 -0.002494788 -0.002827858 0.000067250 -0.005452356 -0.000128180 -0.000295634 -0.001287577 0.004112918 -0.000410920 0.006322900 -0.003572380 -0.002666699 0.006779826 -0.002103931 -0.003358559 0.016517021 0.006077153 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1068.39177445056 -1068.39249126914 -0.000716818585 -1068.39248964592 0.000001623222 -1068.39249310734 -0.000003461417 -1068.39237843493 0.000114672409 -1068.39237771141 0.000000723523 -1068.39237894826 -0.000001236856 -1068.39237905572 -0.000000107460 -1068.39237911172 -0.000000056002 -1068.39237911235 -0.000000000630 -1068.39237911241 -0.000000000060 -1068.39237911246 -0.000000000047 -1068.39237911 12 1.063154084981e+03 -6.346025126514e+03 2.285152398453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 939524096 MDV= 143118853 LenX= 143118853 LenY= 143038888 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= 39903 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811420 -18.810948 -14.021724 -13.979258 -10.018179 -9.978900 -9.970926 -9.970335 -9.933697 -9.932035 -9.929087 -9.928470 -9.921786 -9.919917 -9.917551 -9.917477 -9.917076 -9.914167 -9.913227 -9.912768 -9.911002 -9.903424 -9.901779 -9.899969 -9.894099 -1.028901 -0.945081 -0.889696 -0.829892 -0.789395 -0.788144 -0.761302 -0.714002 -0.710597 -0.694440 -0.688951 -0.667216 -0.659003 -0.641126 -0.607421 -0.581181 -0.572702 -0.565816 -0.563127 -0.548580 -0.526097 -0.507426 -0.488430 -0.471428 -0.466166 -0.465282 -0.460802 -0.451262 -0.439169 -0.427781 -0.421988 -0.403062 -0.402024 -0.393795 -0.387850 -0.385898 -0.381378 -0.378454 -0.373490 -0.368910 -0.357692 -0.347936 -0.339556 -0.332599 -0.325108 -0.325006 -0.323624 -0.312388 -0.310392 -0.307580 -0.302082 -0.300734 -0.275659 -0.259691 -0.250319 -0.232165 -0.222347 -0.205487 -0.203417 -0.185652 -0.174941 -0.071973 -0.067311 -0.042652 -0.032733 -0.027781 -0.004204 0.026482 0.032313 0.050297 0.051902 0.068519 0.086293 0.090805 0.095417 0.101455 0.106543 0.112278 0.116558 0.125333 0.129859 0.135694 0.139505 0.142391 0.152578 0.154202 0.159008 0.161880 0.164667 0.169588 0.177640 0.192318 0.198454 0.199261 0.201591 0.210900 0.216319 0.218839 0.220835 0.228110 0.234001 0.239856 0.245242 0.249524 0.253702 0.257291 0.259511 0.271133 0.279608 0.283484 0.285659 0.289160 0.291463 0.297686 0.303745 0.309773 0.317923 0.320435 0.324878 0.327679 0.334219 0.336952 0.343065 0.350354 0.354820 0.357621 0.359347 0.364721 0.365683 0.371384 0.374502 0.375266 0.378448 0.383715 0.395560 0.399559 0.401905 0.403526 0.407976 0.410464 0.411931 0.416682 0.419381 0.424778 0.431777 0.433476 0.435991 0.448832 0.454237 0.463148 0.470174 0.470625 0.481677 0.490544 0.498595 0.509698 0.517083 0.538203 0.543045 0.550126 0.557693 0.563850 0.576143 0.599436 0.611058 0.611423 0.616231 0.618653 0.628229 0.634464 0.644136 0.657032 0.660908 0.684020 0.691890 0.705074 0.731187 0.741898 0.745151 0.755460 0.761517 0.792113 0.804860 0.814520 0.820727 0.829828 0.839324 0.844611 0.848869 0.870284 0.911018 0.925224 0.936699 0.937298 0.953077 0.961993 0.971501 0.973290 0.982735 0.991420 1.002763 1.003691 1.014047 1.025187 1.027912 1.038214 1.073426 1.089047 1.110116 1.115182 1.132287 1.157088 1.164383 1.171031 1.183109 1.203421 1.206057 1.229107 1.239436 1.263953 1.277075 1.295153 1.331965 1.380810 1.398897 1.429705 1.461640 1.495444 1.505856 1.590990 1.738350 1.753179 22.256531 22.295367 22.454656 22.455937 22.520283 22.525358 22.560463 22.563588 22.585661 22.605274 22.619627 22.638122 22.654418 22.667347 22.695727 22.708023 22.715692 22.749711 22.774887 22.779072 22.804621 31.531374 31.601032 41.527413 41.542857 29.116468 29.116413 22.045348 22.045045 15.959622 15.955052 15.953796 15.954003 15.953899 15.957213 15.953423 15.952822 15.954239 15.955902 15.955264 15.955104 15.955597 15.954013 15.953860 15.952736 15.955455 15.954301 15.955793 15.955692 15.954095 2.304982 2.815354 1.827035 1.808170 1.577447 1.554971 1.579888 1.655471 1.601030 1.678426 1.692724 1.704274 1.667159 1.663058 1.803562 1.558605 1.616858 1.593411 1.544189 1.685477 1.461832 1.385621 1.391864 1.668273 1.350766 1.311791 1.396194 1.365377 1.501559 1.272697 1.435808 1.442186 1.257871 1.422541 1.444736 1.294639 1.332554 1.448525 1.290563 1.313797 1.272714 1.417682 1.431579 1.437005 1.656247 1.622824 1.424775 1.294268 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0.93190 0.79628 0.12904 0.12045 0.20634 1.17437 0.81410 0.74716 0.56504 0.90166 0.79090 0.92272 0.09052 0.25761 0.20361 1.17438 0.81401 0.75353 0.54069 0.90166 0.91820 0.79450 0.08234 0.15934 0.19073 1.17433 0.81415 0.74661 0.53942 0.93924 0.80078 0.89314 0.11228 0.23579 0.07007 1.17440 0.81412 0.75321 0.54144 0.88354 0.93206 0.79316 0.05016 0.12538 0.20266 1.17441 0.81410 0.75518 0.53355 0.88840 0.93224 0.78345 0.07947 0.10080 0.18604 1.17439 0.81412 0.75088 0.53956 0.90160 0.90617 0.80237 0.16278 -0.00926 0.23197 1.17442 0.81413 0.75484 0.54881 0.88579 0.92884 0.78843 0.03007 0.10901 0.20318 1.17462 0.81399 0.77700 0.61904 0.70806 1.01405 0.77042 0.05860 0.21024 0.05881 0.51414 0.26220 0.50075 0.22028 0.49942 0.20286 0.51992 0.28423 0.51823 0.25493 0.50918 0.21458 0.51537 0.24829 0.51927 0.26586 0.51351 0.22995 0.51123 0.23875 0.51571 0.25317 0.51572 0.25343 0.51632 0.25867 0.51607 0.25698 0.51422 0.25350 0.51482 0.24474 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 O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.266697 -0.262609 -0.403593 -0.099580 0.197272 0.326513 0.021948 0.260214 -0.545887 0.561181 -0.049050 -0.352557 -0.378764 -0.491526 0.209307 0.157258 -0.369526 -0.467695 -0.329387 -0.325811 -0.270128 -0.247644 -0.274590 -0.237515 -0.204841 0.223654 0.278972 0.297723 0.195843 0.226835 0.276247 0.236341 0.214869 0.256546 0.250019 0.231119 0.230852 0.225012 0.226947 0.232284 0.240444 0.00000 2.40981184e-01 -8.06710903e-01 1.97431381e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6125 -2.0505 0.5018 2.1980 -131.3464 -132.9592 -138.3328 5.6805 2.5755 -3.3574 2.8663 1.2536 -4.1200 5.6805 2.5755 -3.3574 -37.6610 -29.6285 17.1588 -36.2636 -13.4786 -87.2932 57.4077 10.0272 3.9704 10.9925 -11192.1132 -2307.8018 -1313.4507 -311.0149 -205.2953 -355.2173 101.2950 -156.2281 224.1335 -2216.8577 -1867.6091 -649.0790 73.4835 -1.4276 -122.3070 0 -1068.3923791 8.333E-9 1.552E-5 2.1310609,0.9320553,-3.0631162,4.2233117,1.9148428,-2.4961784 C01 [X(C21H16N2O2)] 0.2409812 -0.8067109 0.1974314 @ -0.000015738 0.000016557 -0.000010027 0.000007558 0.000010147 0.000021227 -0.000019714 0.000004519 -0.000035950 -0.000029457 0.000011655 0.000017703 0.000004399 -0.000014470 -0.000002677 -0.000005654 0.000000517 0.000002371 0.000040215 -0.000011751 -0.000010944 -0.000021471 -0.000018017 -0.000004021 0.000059459 0.000016165 -0.000025931 -0.000034261 -0.000018777 0.000021663 0.000012378 0.000017462 -0.000012931 0.000002422 0.000019861 0.000001315 0.000010593 0.000019762 -0.000003800 0.000016501 0.000017435 -0.000028134 0.000011687 -0.000003239 0.000007827 -0.000028126 -0.000008183 -0.000014918 0.000024978 -0.000022230 0.000014860 0.000025071 -0.000025638 0.000006488 -0.000003475 -0.000014783 0.000013435 0.000006491 0.000021050 0.000006375 -0.000011473 -0.000014555 -0.000008552 0.000013737 -0.000010362 0.000006783 0.000006435 0.000017673 0.000002104 -0.000021686 0.000000399 -0.000009736 -0.000006958 0.000008455 0.000022005 0.000002105 0.000023135 0.000014194 -0.000045744 -0.000033602 0.000012519 0.000013483 0.000014419 0.000004583 -0.000004507 -0.000006268 0.000003440 -0.000005118 -0.000006520 0.000001674 -0.000010840 -0.000007143 0.000013646 0.000001058 0.000009350 0.000002334 -0.000005293 -0.000001279 -0.000007673 0.000001604 -0.000003106 0.000004042 -0.000000424 0.000001919 0.000001181 0.000005918 -0.000001826 -0.000001125 0.000002890 -0.000003072 -0.000004547 -0.000004958 -0.000008826 -0.000001211 -0.000001339 -0.000003175 0.000004958 0.000005599 0.000001597 -0.000016368 0.000001653 0.000004748 -0.000008182 312.23689999999976 AuxInfo=1/0/N:22,21,23,24,13,17,12,19,18,20,14,9,25,10,6,8,5,11,16,15,7,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2/rA:41OONN2C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4s5;s6;s3;s9;s4s8;s5;s6;s10;s1s14;s2s15;s8;s10;s11;s16s18;s12;s13s21;s17;s19s23;s1s2;s9;s9;s3;s12;s13;s14;s18;s17;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000282615 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C21H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.23689999999976 0 1 AuxInfo=1/0/N:22,21,23,24,13,17,12,19,18,20,14,9,25,10,6,8,5,11,16,15,7,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2/rA:41OONN2C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4s5;s6;s3;s9;s4s8;s5;s6;s10;s1s14;s2s15;s8;s10;s11;s16s18;s12;s13s21;s17;s19s23;s1s2;s9;s9;s3;s12;s13;s14;s18;s17;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23882.inp" -scrdir="/scratch/" chk=000282615-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 000282615 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000099 0.000036 0.071793 0.027098 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.708918e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1929.3262496989 282 664 282 86 86 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 41 41 41 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 0 312.23689999999976 AuxInfo=1/0/N:22,21,23,24,13,17,12,19,18,20,14,9,25,10,6,8,5,11,16,15,7,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2/rA:41OONN2C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4s5;s6;s3;s9;s4s8;s5;s6;s10;s1s14;s2s15;s8;s10;s11;s16s18;s12;s13s21;s17;s19s23;s1s2;s9;s9;s3;s12;s13;s14;s18;s17;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.398053 0.000000 5.408085 6.429966 0.000000 6.360508 7.785835 2.333359 0.000000 6.828289 8.352498 2.472328 2.474369 0.000000 7.773901 9.496131 3.763830 2.881115 1.439996 0.000000 6.069813 7.439116 1.387796 1.339267 1.475619 2.497213 0.000000 8.014387 9.786728 4.228292 2.491864 2.503813 1.465241 2.840655 0.000000 5.070968 5.729854 1.470609 2.817243 3.853106 5.013111 2.516007 5.171332 0.000000 3.771045 4.206292 2.495828 3.973510 4.823107 6.030560 3.623836 6.254666 1.524959 0.000000 7.326870 8.956911 3.619069 1.394001 2.830604 2.485162 2.362149 1.441067 4.210131 5.320841 0.000000 7.000745 8.387502 2.928523 3.775511 1.426025 2.474143 2.547512 3.807326 4.397000 5.160738 4.256552 0.000000 8.719169 10.502218 4.933190 4.308047 2.461734 1.427882 3.799541 2.538815 6.284340 7.232103 3.817514 2.815718 0.000000 2.523849 3.650568 3.020868 4.157415 4.864058 5.951413 3.837884 6.169574 2.551906 1.428354 5.339993 5.211073 7.083849 0.000000 1.419955 2.326609 4.347492 5.525464 6.138070 7.218319 5.205271 7.463631 3.810421 2.408926 6.659378 6.343078 8.274964 1.393317 0.000000 2.323330 1.419714 5.103105 6.513138 7.164453 8.345643 6.165078 8.620391 4.326685 2.802159 7.745806 7.268619 9.417807 2.457835 1.413464 0.000000 9.147737 11.027586 5.648515 3.764143 3.836696 2.550980 4.261995 1.425429 6.532203 7.603144 2.464527 5.023202 3.031089 7.448350 8.701678 9.903648 0.000000 4.182433 3.764838 3.653059 5.262446 6.074151 7.342291 4.902619 7.599252 2.551511 1.415959 6.632650 6.259803 8.515231 2.465157 2.777274 2.399947 8.956076 0.000000 7.933210 9.539990 4.743027 2.411357 4.257570 3.797554 3.643033 2.478266 4.995109 6.046349 1.427343 5.683336 5.013811 6.058615 7.306347 8.362476 2.826582 7.291278 0.000000 3.645852 2.529080 4.860584 6.441528 7.173106 8.435920 6.077416 8.716805 3.874791 2.483875 7.772117 7.265348 9.559354 2.888357 2.451812 1.394948 10.053565 1.423831 8.392882 0.000000 8.035936 9.511036 4.330119 4.938109 2.463966 2.859440 3.829243 4.324368 5.798866 6.520539 5.133531 1.401868 2.445541 6.470729 7.521404 8.476574 5.270217 7.598843 6.538085 8.542373 0.000000 8.840987 10.515288 5.164344 5.149229 2.842300 2.467905 4.317383 3.821261 6.615042 7.445059 4.951801 2.439569 1.401024 7.310733 8.412964 9.481772 4.431755 8.632228 6.251274 9.612694 1.421323 0.000000 9.623502 11.487609 6.407617 4.234657 4.965960 3.828172 5.067741 2.464112 7.045727 8.108796 2.842053 6.258545 4.433452 7.961526 9.188380 10.374263 1.403173 9.434889 2.446962 10.521332 6.627676 5.833612 0.000000 9.063446 10.795005 6.025564 3.703885 5.135264 4.317273 4.817693 2.853344 6.380054 7.418510 2.458008 6.536195 5.262045 7.342805 8.553298 9.665705 2.448716 8.681858 1.400977 9.759491 7.173641 6.619615 1.424371 0.000000 1.486232 1.487238 6.621166 7.693509 8.225182 9.224444 7.414177 9.462634 6.103811 4.657324 8.713463 8.329809 10.173684 3.670732 2.306165 2.304115 10.604970 4.642554 9.256500 3.672191 9.368728 10.244123 11.038452 10.408534 0.000000 5.918722 6.222082 2.125349 3.507913 4.444008 5.623523 3.196084 5.810499 1.108550 2.163411 4.860675 4.869023 6.854514 3.460329 4.571789 4.804291 7.157620 2.618049 5.595742 4.040954 6.245401 7.121179 7.657536 6.970733 6.807128 0.000000 5.356361 6.193887 2.060141 2.262386 3.997561 4.909278 2.527238 4.750645 1.105395 2.184882 3.577159 4.850965 6.283549 2.917275 4.195862 4.828030 6.013826 3.237553 4.121601 4.482232 6.226424 6.838860 6.337690 5.522287 6.431031 1.785513 0.000000 5.451206 6.359938 1.017653 3.253173 2.639351 4.064406 2.083659 4.817701 2.139320 2.776280 4.438992 2.555542 5.019584 3.257567 4.426166 5.092291 6.239106 3.742174 5.656871 4.844671 3.909926 4.968000 7.136078 6.886429 6.612397 2.569927 2.975349 0.000000 6.562802 7.708076 2.628699 4.138221 2.199965 3.476101 2.803844 4.700086 4.005311 4.605614 4.903457 1.096088 3.911405 4.770319 5.815686 6.593661 5.995594 5.550376 6.302548 6.509337 2.145745 3.421248 7.163898 7.294702 7.792041 4.382263 4.683481 1.916616 0.000000 9.536160 11.412993 5.902167 4.965194 3.456799 2.185958 4.679678 2.773808 7.193723 8.167305 4.197466 3.909554 1.093960 7.971665 9.158222 10.347300 2.708364 9.481372 5.179596 10.527208 3.430677 2.154681 4.062625 5.130824 11.008882 7.775317 7.080731 6.065464 5.005060 0.000000 2.841700 4.502924 2.831410 3.536757 4.185549 5.125712 3.272156 5.300971 2.770551 2.201007 4.564653 4.672120 6.242387 1.093465 2.177481 3.454285 6.527818 3.460847 5.323083 3.981811 5.871147 6.563298 7.062310 6.532468 4.217504 3.836183 2.917718 3.181120 4.438836 7.073700 0.000000 5.277502 4.683492 3.913106 5.539664 6.379276 7.661295 5.191874 7.912942 2.744205 2.172693 6.923376 6.549247 8.840599 3.453028 3.873311 3.394165 9.274185 1.096090 7.559411 2.175299 7.893488 8.947586 9.738755 8.960187 5.678755 2.344559 3.440351 3.996224 5.810692 9.813387 4.361625 0.000000 9.813448 11.752669 6.330925 4.671055 4.228692 2.804182 4.953125 2.190014 7.352588 8.402691 3.463139 5.199958 2.727119 8.203840 9.431897 10.659392 1.095097 9.762274 3.921474 10.843866 5.150345 4.074589 2.155338 3.433903 11.290133 7.968325 6.933170 6.795982 6.251073 2.041603 7.256778 10.090300 0.000000 7.667388 9.107243 4.776491 2.589093 4.844939 4.647099 3.926440 3.454633 4.696556 5.678419 2.162856 6.243008 5.950893 5.776625 6.972544 7.927766 3.920517 6.821958 1.094334 7.898073 7.243799 7.114431 3.452024 2.185318 8.896240 5.247867 3.688343 5.763313 6.712537 6.207747 5.175617 7.057273 5.015532 0.000000 4.497597 2.844525 5.786162 7.419736 8.144233 9.436997 7.050734 9.732559 4.755536 3.478304 8.768115 8.174152 10.550861 3.981133 3.447663 2.175248 11.078335 2.204889 9.361457 1.092813 9.437052 10.557951 11.533762 10.739111 4.218788 4.729803 5.373420 5.717212 7.356647 11.535424 5.074574 2.527836 11.874694 8.820411 0.000000 8.398203 9.743975 4.985266 5.906496 3.455175 3.954506 4.715120 5.419417 6.421368 7.016584 6.198134 2.170168 3.437303 6.978594 7.915062 8.778802 6.343911 7.973457 7.611247 8.833794 1.095068 2.187720 7.711137 8.268164 9.652706 6.796030 6.981262 4.377610 2.465836 4.332123 6.478056 8.249594 6.163912 8.284871 9.666146 0.000000 9.727725 11.428520 6.237619 6.219819 3.937721 3.457043 5.412744 4.703722 7.695195 8.493523 5.932457 3.431607 2.167088 8.321036 9.372717 10.444328 5.084005 9.660703 7.173821 10.606645 2.184806 1.095422 6.477021 7.406312 11.118641 8.182882 7.934092 5.985263 4.320414 2.477567 7.565632 9.977292 4.518789 8.086172 11.540515 2.518913 0.000000 10.579566 12.498585 7.493367 5.329842 5.949845 4.716626 6.143869 3.453984 8.139698 9.192030 3.937410 7.184109 5.093498 9.007610 10.207062 11.414492 2.169105 10.520410 3.437670 11.592656 7.418432 6.483147 1.095359 2.188524 11.994008 8.743132 7.417748 8.202218 8.134065 4.517254 8.085901 10.827326 2.477074 4.360005 12.608497 8.480021 6.992516 0.000000 9.666288 11.355428 6.911356 4.578822 6.199821 5.413029 5.778305 3.949138 7.104011 8.096774 3.451047 7.609854 6.337144 8.025506 9.180268 10.256802 3.439284 9.304593 2.168559 10.348428 8.268871 7.704106 2.187711 1.095811 10.953777 7.661219 6.159150 7.816945 8.338264 6.146404 7.256602 9.566027 4.332963 2.526834 11.300480 9.363222 8.468937 2.518693 0.000000 2.122563 2.123246 7.221476 8.036835 8.829341 9.742900 7.931267 9.828520 6.583759 5.179790 8.991844 9.076821 10.752426 4.202716 2.928913 2.926387 10.900556 5.166852 9.374202 4.204563 10.147765 10.940194 11.202867 10.483198 1.106712 7.299852 6.749833 7.341897 8.610345 11.532507 4.687503 6.175489 11.636269 8.931514 4.690988 10.508946 11.835584 12.125118 10.928736 0.000000 2.118486 2.118708 7.269826 8.440763 8.714949 9.711245 8.050974 10.058599 6.906407 5.474612 9.428206 8.679780 10.546606 4.449107 3.125673 3.124093 11.188972 5.459640 10.050387 4.451206 9.607222 10.505619 11.700346 11.166771 1.100592 7.613365 7.312091 7.142109 8.119699 11.383415 4.908530 6.481932 11.799274 9.768719 4.909832 9.793068 11.311218 12.637779 11.754057 1.841980 0.000000 C21H16N2O2 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 0 312.23689999999976 AuxInfo=1/0/N:22,21,23,24,13,17,12,19,18,20,14,9,25,10,6,8,5,11,16,15,7,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2/rA:41OONN2C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4s5;s6;s3;s9;s4s8;s5;s6;s10;s1s14;s2s15;s8;s10;s11;s16s18;s12;s13s21;s17;s19s23;s1s2;s9;s9;s3;s12;s13;s14;s18;s17;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3817062 0.1034323 0.0935674 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= 16653 NPrTT= 86478 LenC2= 13628 LenP2D= 42720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.72D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 267 267 267 267 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1068.09378698688 -1068.15487190861 -0.061084921731 -1068.31564543576 -0.160773527146 -1067.78152043141 0.534125004346 -1068.33485785509 -0.553337423679 -1068.39104576318 -0.056187908092 -1068.39206131469 -0.001015551511 -1068.39211272035 -0.000051405654 -1068.39212509206 -0.000012371708 -1068.39232034281 -0.000195250759 -1068.39232007899 0.000000263829 -1068.39232079865 -0.000000719662 -1068.39232091352 -0.000000114873 -1068.39232095657 -0.000000043047 -1068.39232095968 -0.000000003117 -1068.39232095990 -0.000000000216 -1068.39232095992 -0.000000000018 -1068.39232095995 -0.000000000028 -1068.39232096 18 1.063154546111e+03 -6.346026352002e+03 2.285153235233e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738160. IVT= 261052 IEndB= 261052 NGot= 939524096 MDV= 143118389 LenX= 143118389 LenY= 143038424 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= 39903 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807489416. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 7.80D+02 1.30D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 1.97D+02 2.85D+00. 123 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 9.02D-01 9.96D-02. 123 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 7.24D-04 2.86D-03. 98 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 1.26D-07 4.83D-05. 20 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 1.93D-11 3.25D-07. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 2.97D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 613 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.524 -28.076 273.594 -34.203 -0.694 182.424 614.839 -81.710 572.930 -107.714 2.981 365.771 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4553.700S 2018-03-30T22:52:27.000+02:00 -18.81142 -18.81094 -14.02170 -13.97925 -10.01818 -9.97889 -9.97091 -9.97032 -9.93369 -9.93203 -9.92908 -9.92846 -9.92178 -9.91991 -9.91754 -9.91747 -9.91707 -9.91416 -9.91321 -9.91277 -9.91100 -9.90342 -9.90178 -9.89997 -9.89410 -1.02890 -0.94508 -0.88969 -0.82988 -0.78939 -0.78814 -0.76130 -0.71400 -0.71059 -0.69444 -0.68895 -0.66721 -0.65900 -0.64112 -0.60742 -0.58118 -0.57270 -0.56581 -0.56312 -0.54857 -0.52609 -0.50742 -0.48843 -0.47142 -0.46616 -0.46528 -0.46080 -0.45126 -0.43917 -0.42778 -0.42198 -0.40306 -0.40202 -0.39379 -0.38785 -0.38589 -0.38138 -0.37845 -0.37349 -0.36890 -0.35768 -0.34793 -0.33955 -0.33260 -0.32510 -0.32500 -0.32362 -0.31238 -0.31039 -0.30758 -0.30208 -0.30073 -0.27565 -0.25969 -0.25031 -0.23216 -0.22234 -0.20549 -0.20341 -0.18565 -0.17493 -0.07197 -0.06731 -0.04264 -0.03273 -0.02778 -0.00420 0.02648 0.03231 0.05031 0.05191 0.06854 0.08630 0.09082 0.09542 0.10146 0.10655 0.11229 0.11656 0.12534 0.12986 0.13570 0.13951 0.14240 0.15257 0.15422 0.15903 0.16188 0.16470 0.16961 0.17764 0.19234 0.19844 0.19927 0.20160 0.21091 0.21633 0.21885 0.22085 0.22815 0.23409 0.23987 0.24526 0.24955 0.25370 0.25735 0.25955 0.27114 0.27962 0.28352 0.28569 0.28919 0.29147 0.29774 0.30381 0.30976 0.31795 0.32045 0.32489 0.32771 0.33424 0.33697 0.34310 0.35039 0.35485 0.35765 0.35940 0.36471 0.36570 0.37141 0.37451 0.37526 0.37849 0.38372 0.39557 0.39960 0.40190 0.40353 0.40800 0.41053 0.41199 0.41673 0.41937 0.42481 0.43183 0.43349 0.43602 0.44886 0.45428 0.46315 0.47014 0.47060 0.48166 0.49055 0.49860 0.50970 0.51709 0.53819 0.54308 0.55014 0.55768 0.56386 0.57617 0.59947 0.61106 0.61144 0.61623 0.61865 0.62825 0.63446 0.64414 0.65705 0.66094 0.68403 0.69189 0.70510 0.73122 0.74190 0.74517 0.75546 0.76152 0.79211 0.80487 0.81452 0.82075 0.82986 0.83935 0.84461 0.84891 0.87027 0.91102 0.92522 0.93670 0.93730 0.95308 0.96201 0.97152 0.97330 0.98275 0.99145 1.00283 1.00368 1.01408 1.02518 1.02792 1.03823 1.07342 1.08906 1.11011 1.11520 1.13231 1.15707 1.16439 1.17103 1.18312 1.20338 1.20606 1.22913 1.23941 1.26406 1.27708 1.29516 1.33197 1.38083 1.39891 1.42971 1.46166 1.49547 1.50587 1.59107 1.73834 1.75318 22.25654 22.29538 22.45466 22.45594 22.52029 22.52537 22.56047 22.56359 22.58566 22.60528 22.61963 22.63813 22.65443 22.66735 22.69573 22.70803 22.71570 22.74971 22.77490 22.77908 22.80463 31.53139 31.60105 41.52742 41.54286 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 O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.266715 -0.262628 -0.403623 -0.099826 0.197084 0.326509 0.022282 0.260256 -0.545924 0.561367 -0.048728 -0.352449 -0.378798 -0.491559 0.209234 0.157304 -0.369616 -0.467806 -0.329517 -0.325807 -0.270133 -0.247662 -0.274612 -0.237535 -0.204823 0.223638 0.278957 0.297692 0.195821 0.226844 0.276249 0.236381 0.214882 0.256582 0.250013 0.231131 0.230871 0.225010 0.226934 0.232281 0.240437 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N C C C C C C C C C C C C C C C C C C C C C -0.266715 -0.262628 -0.105932 -0.099826 0.197084 0.326509 0.022282 0.260256 -0.043329 0.561367 -0.048728 -0.156629 -0.151954 -0.215309 0.209234 0.157304 -0.154734 -0.231425 -0.072934 -0.075794 -0.039002 -0.016791 -0.049601 -0.010601 0.267896 0.00000 -1.74641229e-01 8.44805033e-01 -5.83933468e-02 3.40523916e+02 -2.80761603e+01 2.73594499e+02 -3.42028510e+01 -6.94468345e-01 1.82424082e+02 -9.6142 -4.4087 -2.6752 -0.0005 -0.0002 0.0005 4.3769 20.5969 26.9557 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -2.8268 20.5543 26.9420 54.0750 84.1901 95.2449 111.2952 121.9327 161.8353 199.5565 216.3341 235.0336 241.9125 257.5283 309.0759 324.8121 380.0914 400.4515 410.9942 416.6271 437.6468 441.8841 452.9684 468.5950 482.6625 519.2590 535.1727 567.5672 577.4683 606.4277 611.3202 627.2307 660.0070 663.2887 676.1975 701.3128 720.9881 728.8827 750.5310 766.1529 773.6549 776.2541 790.6640 792.2548 815.0684 836.6993 864.7796 875.3588 875.9222 890.4942 918.9304 931.8826 945.2103 951.3579 973.5637 985.4893 985.7796 989.5585 991.9312 1028.9989 1037.1169 1051.9951 1057.9310 1071.5775 1099.1420 1122.6630 1128.9462 1135.4594 1151.0095 1169.9915 1180.2066 1186.6170 1216.6118 1241.7235 1246.6814 1264.1734 1275.4626 1290.1213 1309.9944 1322.8823 1353.4880 1363.7405 1380.2601 1391.3954 1405.5774 1428.1004 1439.4293 1442.3767 1455.8331 1467.7709 1475.8189 1481.1697 1485.7986 1515.0043 1534.2158 1561.3884 1584.5358 1612.8556 1616.1904 1621.6342 1629.7228 2974.2775 2997.4886 3041.1520 3109.3416 3122.4084 3126.4380 3134.4078 3135.1931 3138.4333 3153.3167 3156.3773 3167.8682 3169.6777 3171.6881 3179.9500 3596.0413 5.9356 5.5640 5.7600 4.2869 2.6071 4.1942 4.7331 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