Gaussian 09 GINC-KIMIK2072 CBGUSER 000259199 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 304.21489999999983 0 1 AuxInfo=1/0/N:24,16,15,13,12,10,11,19,20,22,23,9,7,17,6,8,21,18,14,5,4,3,1,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:40O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;;s6s8;s7;s8s10;s6;s7;s1s4s8;s12;s13s15;;s3s5s17;s17;s17;s2;s19s21;s20s21;s2;s9;s10;s11;s12;s13;s15;s16;s4;s19;s20;s5;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24845.inp" -scrdir="/scratch/" chk=000259199.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259199 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 16 16 16 14 14 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 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 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 2 2 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 (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 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 10 10 11 12 12 13 13 15 15 16 17 17 17 19 19 20 20 21 21 22 23 24 24 24 14 21 24 18 5 14 32 18 35 7 9 12 10 13 9 11 14 25 11 26 27 15 28 16 29 16 30 31 18 19 20 22 33 23 34 22 23 36 37 38 39 40 1.2149 1.3704 1.45 1.2165 1.4067 1.4296 1.0313 1.4319 1.0299 1.4198 1.4299 1.4318 1.4319 1.4316 1.3754 1.4279 1.4932 1.092 1.3713 1.09 1.0919 1.372 1.0896 1.3722 1.0892 1.4265 1.0892 1.0897 1.4838 1.4019 1.4089 1.3958 1.0935 1.3865 1.0934 1.4025 1.4143 1.0849 1.0885 1.0938 1.0936 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 5 5 14 4 4 18 7 7 9 6 6 10 9 9 11 6 6 8 7 7 11 8 8 10 6 6 15 7 7 16 1 1 4 12 12 16 13 13 15 18 18 19 3 3 5 17 17 22 17 17 23 2 2 22 19 19 21 20 20 21 2 2 2 38 38 39 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 14 32 32 18 35 35 9 12 12 10 13 13 11 14 14 8 25 25 11 26 26 10 27 27 15 28 28 16 29 29 4 8 8 16 30 30 15 31 31 19 20 20 5 17 17 22 33 33 23 34 34 22 23 23 21 36 36 21 37 37 38 39 40 39 40 40 118.1831 118.3222 112.0613 119.4209 118.2672 112.1358 119.7526 119.2543 119.2867 121.4589 119.2786 119.122 121.5991 121.0002 119.9828 118.9936 119.9834 119.1382 120.8779 120.6246 118.6823 120.6928 119.853 119.191 120.9491 120.3431 118.6847 120.9722 120.3602 118.6821 120.9577 120.1961 125.8737 113.6501 120.3809 120.921 118.6981 120.5071 120.8589 118.634 118.8019 120.897 120.2558 119.5185 125.9027 114.2657 120.5266 119.5892 119.884 120.2091 120.0658 119.7178 125.584 112.5723 121.8436 118.4173 119.9483 121.633 118.7349 121.8393 119.4248 110.3055 110.3097 101.6415 112.1186 110.9825 111.0133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 21 21 21 14 14 32 32 5 5 32 32 4 4 35 35 9 9 12 12 7 7 12 12 7 7 9 9 6 6 13 13 6 6 10 10 11 11 14 14 9 9 14 14 9 9 11 11 7 7 26 26 6 6 28 28 7 7 29 29 12 12 30 30 19 19 20 20 18 18 20 20 18 18 19 19 17 17 33 33 17 17 34 34 2 2 23 23 2 2 22 22 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 24 24 24 5 5 5 5 14 14 14 14 18 18 18 18 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 22 23 38 39 40 18 35 18 35 1 8 1 8 3 17 3 17 10 13 10 13 8 25 8 25 15 28 15 28 11 26 11 26 16 29 16 29 6 25 6 25 10 27 10 27 1 4 1 4 8 27 8 27 16 30 16 30 15 31 15 31 13 31 13 31 3 5 3 5 22 33 22 33 23 34 23 34 21 36 21 36 21 37 21 37 19 36 19 36 20 37 20 37 0.7128 -179.2312 61.9368 -62.468 179.7158 -85.6058 60.1874 59.5316 -154.6753 -18.3951 167.3331 -160.936 24.7923 -18.9454 167.1038 -162.0887 23.9605 -0.1563 179.9998 179.7316 -0.1123 -0.5147 179.2475 179.6 -0.6379 0.0931 -179.8178 179.9784 0.0675 0.4725 -179.3482 -179.6876 0.4917 0.0569 179.9953 -179.7833 0.1552 0.8815 -178.8764 179.108 -0.6499 -0.5662 178.4788 -178.8099 0.2351 -57.7065 116.1822 120.5555 -65.5559 -0.1225 -179.1504 179.6945 0.6666 -0.0164 -179.966 179.8924 -0.0571 0.0201 179.9697 -179.9169 0.0326 -0.041 -179.9916 179.9097 -0.041 -48.1061 125.3933 129.4539 -57.0466 178.9482 -0.9425 1.372 -178.5186 -178.5638 0.4516 -1.0391 177.9763 -0.7912 179.6237 179.0991 -0.486 0.1466 179.7716 -178.8722 0.7528 179.9507 -0.4715 -0.1102 179.4676 -179.6225 0.7432 0.4312 -179.2031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 240 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 11601 LenP2D= 36507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.69D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00190 0.00563 0.01015 0.01208 0.01239 0.01662 0.01673 0.01701 0.01726 0.01732 0.01881 0.01901 0.01932 0.01942 0.01948 0.02002 0.02023 0.02046 0.02062 0.02071 0.02083 0.02095 0.02100 0.02105 0.02111 0.02123 0.02140 0.02169 0.02194 0.02242 0.02275 0.02885 0.04408 0.04901 0.09972 0.10611 0.11285 0.15073 0.15851 0.15992 0.15999 0.16000 0.16000 0.16002 0.16007 0.16016 0.16033 0.16040 0.16089 0.16178 0.16261 0.16569 0.21041 0.21998 0.22037 0.22221 0.22309 0.22541 0.23009 0.23525 0.23910 0.24216 0.24380 0.24734 0.24928 0.25096 0.25380 0.25691 0.28381 0.29022 0.30031 0.33657 0.33857 0.34303 0.34390 0.34424 0.34454 0.34589 0.34621 0.34815 0.34853 0.34866 0.34903 0.34920 0.34976 0.35500 0.35754 0.36629 0.38608 0.38981 0.39134 0.39967 0.40122 0.40903 0.41136 0.41264 0.41688 0.42174 0.42851 0.43760 0.44102 0.45084 0.45514 0.45859 0.46776 0.47983 0.48465 0.48665 0.49831 0.51371 0.52369 0.83591 0.97210 RFO step: Lambda=-1.08253303D-08. 1 2 0.00071509 0.00000042 0.00000011 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 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 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 2.42234 2.64024 2.77306 2.42350 2.63639 2.61088 1.93741 2.61526 1.93686 2.73968 2.70020 2.71172 2.71177 2.70756 2.64782 2.71925 2.82276 2.07083 2.63226 2.07159 2.07102 2.63900 2.07165 2.64106 2.07211 2.70649 2.06983 2.07029 2.81375 2.67694 2.69196 2.66083 2.06902 2.65045 2.07147 2.68121 2.68353 2.06693 2.06700 2.09156 2.09160 2.07761 2.05586 2.05651 1.96578 2.26089 2.05506 1.96730 2.26082 2.07811 2.07743 2.12765 2.07091 2.07849 2.13379 2.08433 2.04266 2.15619 2.11770 2.10382 2.06166 2.11403 2.07493 2.09422 2.10127 2.11321 2.06870 2.10568 2.07475 2.10275 2.10491 2.07752 2.10075 2.07386 2.16058 2.04875 2.09902 2.09805 2.08612 2.10085 2.09656 2.08578 2.04545 2.16719 2.07055 2.07019 2.16110 2.05189 2.11783 2.05601 2.10935 2.10643 2.12061 2.05615 2.17663 2.01055 2.09601 2.08179 2.08647 2.11493 2.09378 2.11989 2.06952 1.94051 1.94064 1.83297 1.91584 1.91619 1.91616 0.00159 -3.13985 1.06857 -1.07182 3.13995 -3.13879 0.00209 -0.00180 3.13908 0.00061 3.14137 -3.13547 0.00529 -0.00078 3.14089 -3.14152 0.00015 0.00061 -3.14140 -3.14131 -0.00013 0.00037 -3.14157 -3.14089 0.00036 -0.00010 -3.14139 3.14115 -0.00014 -0.00083 3.14012 3.14119 -0.00104 0.00029 -3.14117 3.14145 0.00000 -0.00113 3.14080 3.14045 -0.00081 0.00091 -3.13838 -3.14067 0.00323 0.01367 -3.12704 -3.12793 0.01454 0.00008 3.13942 -3.14087 -0.00153 0.00018 -3.14138 3.14147 -0.00009 -0.00021 3.14143 3.14124 -0.00030 -0.00002 3.14151 3.14154 -0.00011 -0.00247 3.13905 3.13903 -0.00264 -3.14156 -0.00014 0.00013 3.14155 3.14152 -0.00064 -0.00018 3.14085 -0.00002 3.14155 -3.14143 0.00014 0.00011 3.14126 -3.14094 0.00022 -3.14149 0.00013 -0.00006 3.14156 3.14146 0.00029 0.00001 -3.14116 -0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00006 -0.00003 -0.00011 -0.00001 -0.00008 -0.00044 -0.00041 -0.00046 -0.00043 0.00000 0.00007 -0.00003 0.00005 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00077 0.00092 0.00077 0.00091 -0.00007 -0.00004 -0.00006 -0.00004 0.00006 0.00025 0.00006 0.00024 0.00002 0.00006 0.00000 0.00004 -0.00001 0.00004 -0.00019 -0.00014 0.00004 0.00000 0.00002 -0.00002 -0.00004 -0.00009 -0.00003 -0.00008 2.42232 2.64020 2.77308 2.42352 2.63639 2.61092 1.93740 2.61525 1.93686 2.73967 2.70019 2.71174 2.71177 2.70757 2.64783 2.71925 2.82276 2.07083 2.63225 2.07159 2.07101 2.63899 2.07165 2.64105 2.07210 2.70650 2.06983 2.07029 2.81374 2.67695 2.69196 2.66081 2.06902 2.65044 2.07147 2.68123 2.68354 2.06694 2.06700 2.09156 2.09160 2.07761 2.05587 2.05650 1.96580 2.26088 2.05511 1.96731 2.26077 2.07812 2.07743 2.12764 2.07093 2.07849 2.13377 2.08435 2.04264 2.15620 2.11768 2.10383 2.06167 2.11402 2.07492 2.09425 2.10128 2.11312 2.06879 2.10568 2.07474 2.10277 2.10490 2.07752 2.10076 2.07389 2.16056 2.04873 2.09902 2.09807 2.08609 2.10085 2.09658 2.08576 2.04545 2.16720 2.07054 2.07026 2.16108 2.05185 2.11783 2.05598 2.10937 2.10643 2.12059 2.05617 2.17663 2.01057 2.09599 2.08179 2.08650 2.11489 2.09379 2.11990 2.06949 1.94050 1.94063 1.83297 1.91584 1.91619 1.91617 0.00135 -3.14007 1.06875 -1.07163 3.14013 -3.13859 0.00193 -0.00180 3.13871 0.00013 3.14086 -3.13571 0.00502 -0.00065 3.14088 -3.14095 0.00057 0.00060 -3.14139 -3.14133 -0.00014 0.00035 3.14156 -3.14089 0.00032 -0.00010 -3.14139 3.14114 -0.00015 -0.00081 3.14017 3.14119 -0.00102 0.00029 -3.14116 3.14148 0.00002 -0.00109 3.14088 3.14047 -0.00075 0.00088 -3.13848 -3.14068 0.00315 0.01323 -3.12745 -3.12839 0.01410 0.00007 3.13949 -3.14090 -0.00148 0.00018 -3.14137 3.14147 -0.00008 -0.00021 3.14143 3.14124 -0.00031 -0.00003 3.14152 3.14152 -0.00012 -0.00169 3.13997 3.13979 -0.00173 3.14156 -0.00019 0.00007 3.14151 3.14158 -0.00039 -0.00012 3.14109 0.00001 -3.14157 -3.14143 0.00018 0.00009 3.14130 -3.14113 0.00008 -3.14145 0.00012 -0.00003 3.14154 3.14142 0.00020 -0.00002 -3.14124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.003530 0.000715 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.287893e-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 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 10 10 11 12 12 13 13 15 15 16 17 17 17 19 19 20 20 21 21 22 23 24 24 24 14 21 24 18 5 14 32 18 35 7 9 12 10 13 9 11 14 25 11 26 27 15 28 16 29 16 30 31 18 19 20 22 33 23 34 22 23 36 37 38 39 40 1.2818 1.3972 1.4674 1.2825 1.3951 1.3816 1.0252 1.3839 1.0249 1.4498 1.4289 1.435 1.435 1.4328 1.4012 1.439 1.4937 1.0958 1.3929 1.0962 1.0959 1.3965 1.0963 1.3976 1.0965 1.4322 1.0953 1.0956 1.489 1.4166 1.4245 1.408 1.0949 1.4026 1.0962 1.4188 1.4201 1.0938 1.0938 1.1068 1.1068 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 5 5 14 4 4 18 7 7 9 6 6 10 9 9 11 6 6 8 7 7 11 8 8 10 6 6 15 7 7 16 1 1 4 12 12 16 13 13 15 18 18 19 3 3 5 17 17 22 17 17 23 2 2 22 19 19 21 20 20 21 2 2 2 38 38 39 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 14 32 32 18 35 35 9 12 12 10 13 13 11 14 14 8 25 25 11 26 26 10 27 27 15 28 28 16 29 29 4 8 8 16 30 30 15 31 31 19 20 20 5 17 17 22 33 33 23 34 34 22 23 23 21 36 36 21 37 37 38 39 40 39 40 40 117.7919 117.8291 112.631 129.5393 117.7462 112.7181 129.5357 119.067 119.0278 121.9052 118.6545 119.0885 122.257 119.4235 117.0359 123.5406 121.3356 120.5402 118.1243 121.1253 118.8848 119.9899 120.3941 121.078 118.5277 120.6467 118.8744 120.4789 120.6025 119.0334 120.3641 118.8233 123.7919 117.3848 120.2648 120.2096 119.5256 120.3698 120.124 119.5063 117.1955 124.171 118.6335 118.6133 123.8221 117.5646 121.3425 117.8006 120.8569 120.6895 121.5018 117.8087 124.7114 115.1963 120.0923 119.2776 119.5457 121.1767 119.9646 121.4606 118.5747 111.183 111.1903 105.0213 109.7696 109.7894 109.7877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 21 21 21 14 14 32 32 5 5 32 32 4 4 35 35 9 9 12 12 7 7 12 12 7 7 9 9 6 6 13 13 6 6 10 10 11 11 14 14 9 9 14 14 9 9 11 11 7 7 26 26 6 6 28 28 7 7 29 29 12 12 30 30 19 19 20 20 18 18 20 20 18 18 19 19 17 17 33 33 17 17 34 34 2 2 23 23 2 2 22 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 5 5 5 5 14 14 14 14 18 18 18 18 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 22 23 38 39 40 18 35 18 35 1 8 1 8 3 17 3 17 10 13 10 13 8 25 8 25 15 28 15 28 11 26 11 26 16 29 16 29 6 25 6 25 10 27 10 27 1 4 1 4 8 27 8 27 16 30 16 30 15 31 15 31 13 31 13 31 3 5 3 5 22 33 22 33 23 34 23 34 21 36 21 36 21 37 21 37 19 36 19 36 20 37 20 0.0909 -179.9004 61.2246 -61.4109 179.906 -179.8395 0.1198 -0.1031 179.8562 0.0351 179.9874 -179.6494 0.3029 -0.0444 179.9598 -179.9958 0.0084 0.0348 -179.9888 -179.9839 -0.0074 0.0213 180.0015 -179.9595 0.0207 -0.0059 -179.9886 179.9749 -0.0078 -0.0475 179.9159 179.9769 -0.0598 0.0165 -179.9757 179.9921 -0.0001 -0.0648 179.9545 179.9345 -0.0462 0.0521 -179.8157 -179.9471 0.1851 0.7835 -179.1663 -179.2173 0.8329 0.0044 179.8755 -179.9586 -0.0875 0.0105 -179.9877 179.9928 -0.0054 -0.0123 179.991 179.9798 -0.0169 -0.0014 179.9954 179.9968 -0.0064 -0.1413 179.8542 179.8529 -0.1515 180.0021 -0.0081 0.0075 179.9974 179.9957 -0.0367 -0.0101 179.9575 -0.001 -180.0022 -179.9905 0.0083 0.0061 179.9812 -179.9626 0.0124 -179.994 0.0072 -0.0032 179.9981 179.9923 0.0165 0.0006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.21489999999983 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:24,16,15,13,12,10,11,19,20,22,23,9,7,17,6,8,21,18,14,5,4,3,1,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:40O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;;s6s8;s7;s8s10;s6;s7;s1s4s8;s12;s13s15;;s3s5s17;s17;s17;s2;s19s21;s20s21;s2;s9;s10;s11;s12;s13;s15;s16;s4;s19;s20;s5;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.518746 0.000000 4.757561 6.498277 0.000000 2.293396 7.876026 2.649846 0.000000 2.653214 6.506060 2.293453 1.395119 0.000000 4.278300 12.589835 7.357472 4.922456 6.158433 0.000000 5.148839 13.037340 7.292521 5.173366 6.531311 1.449774 0.000000 2.450361 10.224140 4.928868 2.457367 3.735297 2.467256 2.862770 0.000000 2.849482 11.210105 6.280782 3.711603 4.847042 1.428882 2.481211 1.401166 0.000000 4.907422 12.158397 6.119451 4.316414 5.711387 2.481199 1.435008 2.457458 2.832115 0.000000 3.760179 10.769349 4.834224 2.924485 4.319587 2.851353 2.462921 1.438966 2.452525 1.392932 0.000000 5.174656 13.660165 8.713810 6.199153 7.349014 1.434981 2.485955 3.786155 2.503644 3.788510 4.286114 0.000000 6.545418 14.457377 8.603493 6.585150 7.952821 2.484837 1.432779 4.295270 3.784643 2.511336 3.782101 2.842637 0.000000 1.281849 8.789517 4.030749 1.381619 2.378004 3.805004 4.355259 1.493738 2.469258 3.847165 2.584014 4.971135 5.787109 0.000000 6.535919 14.982800 9.797603 7.382016 8.600304 2.460159 2.851084 4.927410 3.775096 4.285670 5.125952 1.396500 2.455294 6.230787 0.000000 7.127889 15.354781 9.748001 7.548131 8.866440 2.849803 2.458639 5.132938 4.278437 3.782630 4.921512 2.453064 1.397589 6.575703 1.432214 0.000000 4.936710 4.232657 2.446939 3.733377 2.457526 8.608382 8.901049 6.166209 7.304441 7.949680 6.568088 9.805850 10.302959 4.835284 11.055237 11.280394 0.000000 4.036301 5.720969 1.282461 2.378948 1.383939 7.301367 7.488417 4.835909 6.066724 6.485921 5.113936 8.565218 8.873693 3.632090 9.760776 9.898288 1.488970 0.000000 6.303515 3.751830 2.856859 4.859132 3.727588 9.781449 9.938128 7.316166 8.533955 8.869645 7.525629 11.035944 11.304516 6.080070 12.240598 12.363146 1.416578 2.480260 0.000000 4.860777 3.676996 3.748753 4.324922 2.929888 8.919410 9.423897 6.583039 7.534104 8.641273 7.249342 9.984475 10.852779 5.127167 11.306011 11.701894 1.424522 2.574676 2.443353 0.000000 7.298974 1.397154 5.113793 6.512060 5.157622 11.282687 11.682426 8.889357 9.921545 10.777339 9.390701 12.393587 13.097179 7.477736 13.696451 14.022152 2.838891 4.325947 2.439200 2.444044 0.000000 7.363480 2.494550 4.264899 6.149704 4.917644 11.054895 11.281714 8.601045 9.764143 10.247766 8.891543 12.266551 12.662448 7.295539 13.507035 13.689564 2.462580 3.793600 1.408049 2.832018 1.418835 0.000000 6.157516 2.378639 4.903675 5.726230 4.331515 10.288082 10.821682 7.975329 8.890642 10.042612 8.650335 11.316918 12.251559 6.509697 12.654083 13.084968 2.456807 3.847677 2.819442 1.402558 1.420065 2.459702 0.000000 9.751986 1.467443 7.155360 8.875783 7.554816 13.704714 14.046433 11.289263 12.356808 13.074634 11.701893 14.836625 15.448033 9.902372 16.129872 16.416233 5.145648 6.589054 4.299220 4.895344 2.453023 2.892319 3.726481 0.000000 2.467580 10.986154 6.643593 3.995630 4.894446 2.198610 3.482093 2.147488 1.095837 3.927612 3.437478 2.757816 4.678543 2.622101 4.147463 4.938922 7.306276 6.219644 8.621101 7.325824 9.760132 9.760658 8.623273 12.212566 0.000000 5.879297 12.676828 6.401172 4.981399 6.360422 3.472239 2.186498 3.452851 3.928354 1.096239 2.160675 4.668037 2.740837 4.740673 4.926402 4.131667 8.444396 6.957412 9.232098 9.268453 11.283009 10.633042 10.658139 13.502182 5.023819 0.000000 4.123622 10.212808 3.997297 2.636725 3.965656 3.947168 3.444894 2.213555 3.451661 2.144635 1.095936 5.381785 4.653992 2.846565 6.190730 5.885538 5.980284 4.493187 6.793798 6.837146 8.818774 8.188214 8.217401 11.047474 4.348363 2.464321 0.000000 4.985987 13.496934 8.995426 6.387143 7.396265 2.186385 3.475595 4.127575 2.731293 4.664112 4.922160 1.096271 3.938902 5.060187 2.169118 3.451456 9.825480 8.691300 11.122447 9.846440 12.284346 12.283448 11.126908 14.737234 2.528883 5.620961 6.005132 0.000000 7.304695 14.899024 8.809204 7.041782 8.433875 3.475783 2.186350 4.935131 4.663682 2.742689 4.129746 3.939148 1.096511 6.418400 3.452679 2.169078 10.692320 9.226937 11.594191 11.361372 13.519357 12.979339 12.763873 15.814636 5.631830 2.514689 4.812618 5.035413 0.000000 7.309942 15.814358 10.811927 8.342680 9.512511 3.454669 3.946292 5.904669 4.665587 5.380961 6.197043 2.165451 3.440285 7.134604 1.095305 2.190226 11.969743 10.715720 13.190586 12.140778 14.555199 14.429639 13.463907 16.999861 4.857069 6.003902 7.269985 2.503671 4.348750 0.000000 8.223428 16.428497 10.733387 8.599746 9.932105 3.945275 3.452717 6.204452 5.373970 4.673383 5.899607 3.438451 2.165721 7.658575 2.190217 1.095550 12.332996 10.935052 13.389883 12.782031 15.089616 14.728569 14.168117 17.474321 6.017106 4.840049 6.811346 4.348428 2.501696 2.511573 0.000000 3.270591 8.163591 2.186918 1.025231 2.024405 5.175292 5.137342 2.773586 4.155981 4.051038 2.702902 6.545725 6.484293 2.182533 7.611184 7.584234 3.932429 2.449807 4.823933 4.805677 6.771232 6.196938 6.175053 9.029672 4.654109 4.514523 2.053176 6.886432 6.786477 8.629727 8.588383 0.000000 6.660104 4.666148 2.475712 4.902852 4.008266 9.768356 9.764102 7.311252 8.612921 8.592296 7.308479 11.089123 11.079169 6.227675 12.222034 12.217163 2.156894 2.631895 1.094878 3.425565 3.440288 2.182376 3.914017 4.977502 8.836110 8.831191 6.462071 11.282054 11.268612 13.215413 13.207889 4.637108 0.000000 4.037176 4.523968 4.126206 3.986936 2.654008 8.236000 8.876734 6.013971 6.821050 8.233869 6.861072 9.210097 10.309132 4.522681 10.562534 11.062025 2.205160 2.849156 3.450388 1.096173 3.423525 3.927756 2.145523 5.840930 6.495464 8.962750 6.608303 8.988900 10.902844 11.346461 12.152855 4.670557 4.346730 0.000000 2.193694 6.395273 3.270716 2.025175 1.024945 6.212466 6.800814 3.938547 4.818218 6.169132 4.808294 7.267488 8.233533 2.451572 8.588275 9.016469 2.776353 2.184414 4.174500 2.718301 5.132755 5.175601 4.075669 7.582797 4.634368 6.935861 4.655563 7.162591 8.825321 9.425928 10.103182 2.890466 4.668213 2.079117 0.000000 8.380971 2.788780 4.895235 7.026481 5.866691 11.948662 12.090500 9.483595 10.694028 10.990216 9.663537 13.197120 13.445443 8.233923 14.407572 14.522495 3.446277 4.647686 2.167447 3.925707 2.194579 1.093772 3.458196 2.591630 10.746789 11.294637 8.886742 13.259942 13.698562 15.354052 15.543131 6.961329 2.508993 5.021516 6.205904 0.000000 6.468548 2.556135 5.884763 6.396216 5.014361 10.706868 11.360939 8.498245 9.286030 10.687945 9.305320 11.637475 12.793504 7.007611 13.004244 13.540022 3.456835 4.752267 3.912971 2.182877 2.167691 3.440234 1.093809 4.021040 8.896662 11.374114 8.970150 11.347652 13.374858 13.753196 14.632164 6.960307 5.007673 2.485088 4.560706 4.350658 0.000000 9.906655 2.133585 7.030170 8.893040 7.618893 13.750896 14.028090 11.320865 12.431062 13.011641 11.656839 14.917484 15.412704 9.974887 16.185853 16.417682 5.198027 6.575948 4.224951 5.126342 2.776534 2.878578 4.095491 1.106805 12.342135 13.391009 10.958519 14.864022 15.737358 17.078660 17.462774 8.973756 4.773263 6.114830 7.731734 2.386943 4.517975 0.000000 9.909153 2.133693 7.033239 8.895317 7.620831 13.756708 14.031763 11.323606 12.436560 13.012508 11.656944 14.925500 15.416829 9.977358 16.193947 16.423941 5.200408 6.578468 4.226953 5.128739 2.777966 2.880056 4.097451 1.106827 12.349359 13.390051 10.955443 14.873529 15.739985 17.088128 17.469188 8.976903 4.775043 6.117526 7.733166 2.387459 4.519849 1.810744 0.000000 10.563334 2.049002 8.213194 9.830027 8.482438 14.603591 15.002851 12.214785 13.234420 14.069689 12.689147 15.694722 16.414018 10.799107 17.009136 17.347554 6.121066 7.588239 5.363307 5.711223 3.325429 3.963100 4.427153 1.099424 13.030637 14.528591 12.068258 15.543904 16.812120 17.851898 18.414480 10.036805 6.072555 6.572659 8.427358 3.685681 4.479580 1.804914 1.804913 0.000000 1.1826146 0.0633676 0.0601691 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= 247 247 247 247 247 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 11319 LenP2D= 35613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.62D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 245 245 245 245 245 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1067.01303623516 -1066.89429451615 0.118741719008 -1067.27858513079 -0.384290614639 -1067.35025644941 -0.071671318617 -1067.40332418029 -0.053067730883 -1067.40757094523 -0.004246764941 -1067.40786866161 -0.000297716377 -1067.40792391515 -0.000055253542 -1067.40793109302 -0.000007177872 -1067.40792159411 0.000009498911 -1067.40792781295 -0.000006218842 -1067.40792492667 0.000002886282 -1067.40792856372 -0.000003637047 -1067.40792865897 -0.000000095255 -1067.40792866183 -0.000000002854 -1067.40792866188 -0.000000000052 -1067.40792866193 -0.000000000050 -1067.40792866 17 1.063325291470e+03 -6.044213337070e+03 2.135959201125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.41483205e-01 3.36083656e-01 -8.87209118e-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 8 8 8 7 7 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 0.026156135 -0.053924049 0.036785971 0.010012900 -0.007547280 0.003273605 -0.024671731 0.062204086 0.022569448 -0.006815432 0.014502713 0.005265480 0.007394846 -0.013064695 0.007505911 0.003917858 -0.016495162 -0.004671577 -0.003243812 0.016279530 0.004595846 0.013711898 0.006687334 0.001518329 -0.013886738 -0.008499036 -0.000584726 -0.015858719 0.005170292 0.001621466 0.014699498 0.000133294 -0.002687085 0.015214042 -0.005132635 -0.001533457 0.012677668 0.009856272 0.002912272 -0.014450755 0.045743989 -0.042388146 -0.016588107 0.002080860 0.000569649 -0.015222452 -0.007569252 -0.002273000 -0.006402365 0.002358489 -0.000839476 0.010470530 -0.055219830 -0.029071504 -0.003553085 0.008872471 -0.001703988 -0.010063758 -0.007048762 -0.001090983 -0.005189460 -0.011806401 0.004446135 0.004084802 0.002837156 -0.000842769 0.001491498 0.000973564 0.000031672 0.004456844 -0.012160321 0.005081460 0.001402990 -0.002279130 -0.000527338 -0.000609428 0.003890629 0.001418947 0.002381601 0.001909188 0.000691727 0.000655666 -0.004294481 -0.001239714 -0.001140133 0.004539999 0.001319077 -0.002687883 -0.003298365 -0.000935372 -0.003572349 0.002099191 0.000574042 -0.002443226 -0.006966164 -0.000562046 -0.001128250 0.000803670 -0.000101346 -0.002085334 -0.000959715 0.000965331 0.002558855 0.005979651 -0.002509178 0.004614817 0.003431819 -0.001578966 0.002240862 -0.002074845 0.001239140 0.002658054 0.008190146 0.002119185 0.002878456 0.004495003 -0.007283353 0.005933201 0.005300776 -0.002080670 0.062204086 0.013748609 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1067.43859428782 -1067.43861305922 -0.000018771394 -1067.43861307736 -0.000000018145 -1067.43861308245 -0.000000005085 -1067.43861313785 -0.000000055402 -1067.43861313869 -0.000000000843 -1067.43861313871 -0.000000000015 -1067.43861313872 -0.000000000015 -1067.43861314 8 1.062266345471e+03 -5.970747540597e+03 2.099660923009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.807345 -18.741413 -18.741059 -14.073773 -14.072393 -10.012244 -10.011923 -9.980995 -9.961529 -9.931246 -9.927749 -9.927631 -9.927219 -9.926351 -9.923910 -9.919641 -9.919096 -9.918662 -9.917549 -9.917326 -9.915955 -9.915721 -9.915621 -9.915163 -0.992801 -0.983370 -0.947922 -0.902486 -0.806823 -0.796189 -0.780897 -0.756378 -0.713020 -0.707216 -0.694791 -0.686664 -0.664649 -0.652843 -0.610524 -0.600473 -0.571588 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22.567504 22.570045 22.618788 22.656800 22.676006 22.685810 22.708660 22.748185 22.755996 22.771581 22.786793 31.428511 31.522778 41.542124 41.553712 41.562155 29.116390 29.118054 29.118076 22.044472 22.044471 15.956307 15.956589 15.957158 15.958252 15.953625 15.953859 15.954479 15.954170 15.953223 15.954488 15.954517 15.954191 15.954144 15.954345 15.955806 15.955398 15.954605 15.952917 15.954759 2.094462 2.544216 2.514528 2.603308 1.532343 1.683392 1.859710 1.600579 1.617356 1.704104 1.613479 1.701080 1.651387 1.662086 1.731244 1.647239 1.574994 1.590159 1.508890 1.370976 1.659039 1.316073 1.567139 1.573685 1.317989 1.587231 1.330520 1.464342 1.173681 1.471396 1.328370 1.255302 1.269002 1.236115 1.417844 1.531885 1.474568 1.500269 1.585236 1.264488 1.962437 1.011700 1.932529 1.240537 1.583503 1.613677 1.552400 1.280256 1.430731 2.027545 1.449631 1.780742 1.255561 1.148242 1.296333 2.289542 2.450341 1.856434 1.292332 1.964697 1.623906 1.674603 1.632409 1.394336 1.491072 1.741064 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2.404235 2.673036 2.339668 2.601647 2.928080 2.857622 2.770701 2.765410 2.904108 2.753826 2.878162 2.901802 2.923318 2.800659 2.844940 2.846252 2.735079 2.814960 2.885621 2.915961 2.498338 3.038084 2.902291 2.725787 2.884113 2.997056 2.876680 2.669861 2.736328 2.875722 2.812257 2.756557 2.734874 3.197766 2.755340 2.842833 2.783708 3.211977 3.042398 2.892390 2.908061 2.903928 2.986224 3.965050 5.070503 5.137721 5.373021 57.412220 57.411437 57.408880 57.408924 57.390711 57.408147 57.406957 57.401379 57.400565 57.404460 57.401019 57.392631 57.401452 57.402158 57.398286 57.399730 57.387887 57.382400 57.379532 80.095853 80.049137 105.841861 105.844780 105.843204 1.062266345471D+03 PT10336.400S 2018-02-21T08:40:00.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O N N 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 -0.203366 -0.252421 -0.215947 -0.338167 -0.344792 0.366727 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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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13251 0.85922 0.96863 0.87140 1.28426 1.03414 1.05893 0.46620 0.24457 0.40611 1.13233 0.85936 0.94639 0.90007 0.96269 1.16296 1.30295 0.15420 0.36126 0.47649 1.13251 0.85922 0.96846 0.87100 1.28349 1.03467 1.05937 0.46650 0.24717 0.40727 1.15913 0.83109 0.82829 0.72753 0.88094 1.02286 1.19784 0.09765 0.14054 0.45825 1.15912 0.83110 0.82761 0.72738 0.87867 1.02126 1.20255 0.09884 0.14143 0.46018 1.17435 0.81380 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0.76124 0.06076 0.06093 0.17695 1.17440 0.81397 0.75303 0.58879 0.91373 0.96072 0.72955 0.03713 0.16797 0.21508 1.17438 0.81404 0.75125 0.55710 0.93153 0.92276 0.75655 0.12150 0.03880 0.24491 1.17450 0.81403 0.78050 0.30882 0.78359 0.94303 0.79414 -0.06171 -0.07116 0.19841 1.17431 0.81412 0.74573 0.53497 0.93539 0.90518 0.79996 0.08249 0.07171 0.28427 1.17434 0.81410 0.74926 0.54883 0.90806 0.93700 0.78387 0.04341 0.16529 0.24225 1.17435 0.81431 0.74883 0.68972 0.80134 0.86659 0.96714 0.13289 0.15570 0.18628 0.50844 0.20771 0.51512 0.24454 0.51837 0.27022 0.51508 0.23854 0.51550 0.24306 0.51558 0.25268 0.51566 0.25354 0.47499 0.16930 0.50894 0.21621 0.51807 0.26805 0.47528 0.17118 0.51487 0.23921 0.51076 0.23284 0.51135 0.26269 0.51134 0.26271 0.51257 0.23847 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 O O O N N 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 -0.325974 -0.258703 -0.329658 -0.344129 -0.348131 0.371182 0.395049 0.299631 -0.549505 -0.435432 -0.358712 -0.407470 -0.406657 0.186458 -0.239157 -0.235636 0.284184 0.198580 -0.354361 -0.312835 0.335852 -0.348110 -0.366405 -0.537143 0.283847 0.240331 0.211410 0.246380 0.241443 0.231737 0.230794 0.355703 0.274848 0.213878 0.353536 0.245916 0.256395 0.225956 0.225945 0.248962 0.00000 5.12899258e-01 4.57960739e-01 -1.06713650e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3037 1.1640 -0.0271 1.7479 -74.9682 -136.8101 -146.8983 2.2661 -0.6000 -0.5900 44.5907 -17.2512 -27.3395 2.2661 -0.6000 -0.5900 197.4676 -6.9012 29.2996 -47.7390 76.2879 3.4371 9.9186 -1.2088 9.5197 2.0840 -15076.2853 -1200.1969 -167.8999 757.9288 -13.4613 -20.2028 14.2956 64.8850 20.3301 -3456.7075 -3815.6254 -254.5252 -23.8681 23.6953 18.2073 0 -1067.4386131 5.953E-9 9.176E-6 33.1520669,-12.8258417,-20.3262252,1.6847958,-0.4461179,-0.4386515 C01 [X(C19H16N2O3)] 0.5128993 0.4579607 -0.0106714 @ -0.000012270 0.000011435 -0.000014876 -0.000016874 0.000009822 0.000010140 0.000005541 0.000033007 0.000009900 0.000010740 0.000014946 -0.000005806 -0.000003808 0.000002625 0.000004945 0.000008034 0.000007025 -0.000004227 0.000007334 -0.000008797 0.000003964 0.000005444 0.000006320 0.000008850 -0.000000462 -0.000013131 -0.000004576 0.000001513 -0.000001379 0.000005853 -0.000015088 0.000013012 0.000006078 -0.000013221 -0.000007359 -0.000004637 -0.000009499 -0.000003350 0.000004607 0.000001287 -0.000031157 -0.000001453 0.000010730 -0.000010675 -0.000003737 0.000003325 0.000006920 0.000000419 -0.000011307 0.000007567 0.000002093 -0.000004215 -0.000031972 -0.000004585 0.000014351 -0.000001994 0.000000708 0.000009418 -0.000005904 0.000001297 0.000024362 -0.000013367 -0.000012553 -0.000018329 0.000015175 0.000004585 -0.000011769 0.000007977 -0.000005900 0.000007741 0.000004185 -0.000008513 0.000000423 -0.000001056 -0.000004958 -0.000002972 -0.000002888 0.000010302 0.000008648 -0.000012891 0.000005998 0.000003110 -0.000001811 -0.000009175 0.000000080 -0.000003549 0.000007936 -0.000001356 -0.000002182 -0.000005830 -0.000000956 -0.000006209 0.000002751 -0.000001288 -0.000002760 0.000000839 -0.000004277 0.000002648 0.000008667 -0.000003259 0.000002879 -0.000010791 0.000004254 0.000002858 0.000003341 0.000004802 0.000000040 0.000006486 0.000003668 0.000001279 -0.000008981 -0.000000467 0.000000228 0.000001853 -0.000002296 0.000008447 0.000002633 -0.000001090 0.000004038 -0.000003647 304.21489999999983 AuxInfo=1/0/N:24,16,15,13,12,10,11,19,20,22,23,9,7,17,6,8,21,18,14,5,4,3,1,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:40O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;;s6s8;s7;s8s10;s6;s7;s1s4s8;s12;s13s15;;s3s5s17;s17;s17;s2;s19s21;s20s21;s2;s9;s10;s11;s12;s13;s15;s16;s4;s19;s20;s5;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000259199 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C19H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.21489999999983 0 1 AuxInfo=1/0/N:24,16,15,13,12,10,11,19,20,22,23,9,7,17,6,8,21,18,14,5,4,3,1,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:40O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;;s6s8;s7;s8s10;s6;s7;s1s4s8;s12;s13s15;;s3s5s17;s17;s17;s2;s19s21;s20s21;s2;s9;s10;s11;s12;s13;s15;s16;s4;s19;s20;s5;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27354.inp" -scrdir="/scratch/" chk=000259199-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 000259199 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 16 16 16 14 14 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 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 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 2 2 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 (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| 0.000034 0.000011 0.056005 0.014972 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.023637e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1741.3816499887 272 640 272 84 84 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 40 40 40 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 0 304.21489999999983 AuxInfo=1/0/N:24,16,15,13,12,10,11,19,20,22,23,9,7,17,6,8,21,18,14,5,4,3,1,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:40O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;;s6s8;s7;s8s10;s6;s7;s1s4s8;s12;s13s15;;s3s5s17;s17;s17;s2;s19s21;s20s21;s2;s9;s10;s11;s12;s13;s15;s16;s4;s19;s20;s5;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.518746 0.000000 4.757560 6.498277 0.000000 2.293396 7.876026 2.649845 0.000000 2.653214 6.506060 2.293452 1.395119 0.000000 4.278300 12.589834 7.357471 4.922456 6.158433 0.000000 5.148839 13.037340 7.292521 5.173367 6.531312 1.449775 0.000000 2.450362 10.224141 4.928867 2.457368 3.735298 2.467255 2.862770 0.000000 2.849482 11.210106 6.280783 3.711604 4.847043 1.428882 2.481211 1.401166 0.000000 4.907423 12.158398 6.119451 4.316415 5.711387 2.481198 1.435008 2.457458 2.832116 0.000000 3.760179 10.769349 4.834224 2.924486 4.319587 2.851352 2.462921 1.438966 2.452525 1.392932 0.000000 5.174657 13.660165 8.713810 6.199154 7.349015 1.434981 2.485956 3.786155 2.503644 3.788510 4.286113 0.000000 6.545418 14.457377 8.603492 6.585151 7.952821 2.484837 1.432779 4.295269 3.784643 2.511335 3.782100 2.842637 0.000000 1.281849 8.789517 4.030749 1.381620 2.378004 3.805004 4.355259 1.493739 2.469259 3.847165 2.584014 4.971135 5.787109 0.000000 6.535920 14.982800 9.797603 7.382017 8.600305 2.460159 2.851084 4.927410 3.775095 4.285670 5.125952 1.396500 2.455294 6.230787 0.000000 7.127890 15.354782 9.748001 7.548132 8.866440 2.849803 2.458639 5.132937 4.278437 3.782629 4.921512 2.453064 1.397589 6.575703 1.432213 0.000000 4.936709 4.232658 2.446939 3.733376 2.457526 8.608381 8.901049 6.166209 7.304442 7.949680 6.568087 9.805850 10.302959 4.835284 11.055237 11.280394 0.000000 4.036301 5.720969 1.282461 2.378948 1.383938 7.301367 7.488417 4.835910 6.066725 6.485922 5.113936 8.565219 8.873693 3.632090 9.760776 9.898289 1.488969 0.000000 6.303514 3.751831 2.856859 4.859131 3.727587 9.781448 9.938128 7.316166 8.533955 8.869645 7.525629 11.035944 11.304515 6.080070 12.240598 12.363146 1.416577 2.480259 0.000000 4.860777 3.676997 3.748752 4.324921 2.929888 8.919409 9.423897 6.583039 7.534105 8.641273 7.249341 9.984475 10.852778 5.127167 11.306011 11.701894 1.424522 2.574675 2.443353 0.000000 7.298973 1.397154 5.113793 6.512059 5.157622 11.282687 11.682426 8.889358 9.921546 10.777339 9.390701 12.393587 13.097179 7.477736 13.696451 14.022152 2.838891 4.325946 2.439200 2.444044 0.000000 7.363479 2.494550 4.264899 6.149704 4.917644 11.054895 11.281715 8.601046 9.764144 10.247767 8.891544 12.266551 12.662448 7.295540 13.507036 13.689565 2.462580 3.793600 1.408050 2.832019 1.418834 0.000000 6.157516 2.378639 4.903675 5.726229 4.331515 10.288082 10.821682 7.975330 8.890643 10.042612 8.650335 11.316919 12.251559 6.509697 12.654083 13.084969 2.456808 3.847677 2.819443 1.402558 1.420065 2.459702 0.000000 9.751986 1.467443 7.155360 8.875783 7.554816 13.704714 14.046434 11.289264 12.356809 13.074634 11.701893 14.836625 15.448033 9.902372 16.129872 16.416233 5.145648 6.589054 4.299220 4.895344 2.453023 2.892319 3.726480 0.000000 2.467581 10.986154 6.643593 3.995631 4.894447 2.198609 3.482093 2.147488 1.095837 3.927612 3.437477 2.757816 4.678542 2.622101 4.147463 4.938921 7.306276 6.219645 8.621101 7.325824 9.760133 9.760658 8.623274 12.212566 0.000000 5.879297 12.676828 6.401172 4.981400 6.360422 3.472239 2.186498 3.452851 3.928354 1.096239 2.160675 4.668038 2.740837 4.740673 4.926402 4.131667 8.444396 6.957413 9.232098 9.268453 11.283009 10.633042 10.658139 13.502183 5.023819 0.000000 4.123622 10.212809 3.997297 2.636726 3.965656 3.947168 3.444894 2.213555 3.451662 2.144635 1.095936 5.381785 4.653992 2.846566 6.190730 5.885538 5.980284 4.493188 6.793798 6.837146 8.818774 8.188215 8.217402 11.047475 4.348364 2.464321 0.000000 4.985987 13.496933 8.995426 6.387144 7.396265 2.186385 3.475595 4.127574 2.731293 4.664112 4.922160 1.096271 3.938902 5.060186 2.169119 3.451457 9.825480 8.691300 11.122447 9.846440 12.284346 12.283448 11.126908 14.737233 2.528882 5.620961 6.005133 0.000000 7.304696 14.899024 8.809204 7.041783 8.433876 3.475783 2.186349 4.935131 4.663682 2.742689 4.129746 3.939148 1.096511 6.418400 3.452679 2.169079 10.692320 9.226938 11.594191 11.361371 13.519358 12.979339 12.763874 15.814636 5.631830 2.514689 4.812618 5.035413 0.000000 7.309943 15.814358 10.811926 8.342680 9.512511 3.454669 3.946292 5.904669 4.665587 5.380960 6.197042 2.165451 3.440285 7.134604 1.095304 2.190226 11.969743 10.715720 13.190586 12.140778 14.555199 14.429639 13.463907 16.999860 4.857068 6.003902 7.269985 2.503671 4.348750 0.000000 8.223429 16.428498 10.733387 8.599746 9.932105 3.945275 3.452717 6.204452 5.373969 4.673383 5.899607 3.438451 2.165722 7.658575 2.190217 1.095551 12.332996 10.935052 13.389883 12.782031 15.089616 14.728570 14.168117 17.474321 6.017106 4.840049 6.811346 4.348428 2.501695 2.511573 0.000000 3.270591 8.163590 2.186917 1.025232 2.024405 5.175293 5.137343 2.773587 4.155982 4.051038 2.702903 6.545726 6.484293 2.182534 7.611184 7.584235 3.932428 2.449807 4.823932 4.805677 6.771232 6.196938 6.175053 9.029672 4.654110 4.514523 2.053177 6.886432 6.786478 8.629728 8.588383 0.000000 6.660103 4.666148 2.475712 4.902852 4.008265 9.768355 9.764102 7.311252 8.612922 8.592297 7.308479 11.089123 11.079168 6.227675 12.222034 12.217163 2.156894 2.631894 1.094878 3.425565 3.440288 2.182376 3.914017 4.977502 8.836110 8.831190 6.462071 11.282054 11.268612 13.215413 13.207889 4.637107 0.000000 4.037176 4.523968 4.126206 3.986936 2.654009 8.236000 8.876735 6.013972 6.821051 8.233870 6.861072 9.210097 10.309132 4.522682 10.562534 11.062025 2.205160 2.849156 3.450388 1.096173 3.423524 3.927756 2.145523 5.840929 6.495465 8.962750 6.608304 8.988900 10.902845 11.346461 12.152856 4.670558 4.346731 0.000000 2.193694 6.395273 3.270716 2.025175 1.024946 6.212467 6.800814 3.938548 4.818219 6.169133 4.808295 7.267489 8.233533 2.451572 8.588276 9.016469 2.776353 2.184414 4.174500 2.718300 5.132755 5.175601 4.075669 7.582796 4.634369 6.935862 4.655564 7.162592 8.825322 9.425928 10.103183 2.890467 4.668213 2.079117 0.000000 8.380970 2.788781 4.895235 7.026480 5.866690 11.948662 12.090500 9.483595 10.694029 10.990216 9.663537 13.197120 13.445442 8.233924 14.407573 14.522495 3.446277 4.647686 2.167447 3.925708 2.194580 1.093772 3.458196 2.591631 10.746790 11.294637 8.886742 13.259942 13.698562 15.354052 15.543131 6.961329 2.508993 5.021516 6.205904 0.000000 6.468548 2.556134 5.884763 6.396216 5.014361 10.706868 11.360939 8.498246 9.286031 10.687946 9.305320 11.637476 12.793504 7.007611 13.004245 13.540022 3.456836 4.752267 3.912971 2.182877 2.167691 3.440234 1.093809 4.021039 8.896663 11.374114 8.970150 11.347653 13.374858 13.753196 14.632164 6.960307 5.007673 2.485088 4.560706 4.350658 0.000000 9.906654 2.133585 7.030171 8.893040 7.618893 13.750896 14.028090 11.320866 12.431063 13.011642 11.656840 14.917485 15.412704 9.974888 16.185854 16.417682 5.198028 6.575948 4.224952 5.126342 2.776534 2.878579 4.095491 1.106805 12.342135 13.391009 10.958520 14.864022 15.737358 17.078660 17.462775 8.973756 4.773264 6.114830 7.731735 2.386944 4.517974 0.000000 9.909152 2.133693 7.033239 8.895316 7.620830 13.756707 14.031763 11.323606 12.436560 13.012509 11.656944 14.925500 15.416828 9.977358 16.193947 16.423941 5.200408 6.578468 4.226954 5.128739 2.777966 2.880056 4.097451 1.106827 12.349359 13.390051 10.955443 14.873529 15.739985 17.088128 17.469188 8.976903 4.775043 6.117526 7.733165 2.387459 4.519848 1.810745 0.000000 10.563333 2.049002 8.213194 9.830026 8.482437 14.603590 15.002851 12.214785 13.234421 14.069689 12.689147 15.694722 16.414018 10.799107 17.009136 17.347554 6.121066 7.588238 5.363307 5.711223 3.325429 3.963099 4.427153 1.099424 13.030637 14.528590 12.068258 15.543904 16.812120 17.851898 18.414480 10.036805 6.072555 6.572658 8.427357 3.685681 4.479579 1.804913 1.804913 0.000000 C19H16N2O3 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 0 304.21489999999983 AuxInfo=1/0/N:24,16,15,13,12,10,11,19,20,22,23,9,7,17,6,8,21,18,14,5,4,3,1,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:40O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;;s6s8;s7;s8s10;s6;s7;s1s4s8;s12;s13s15;;s3s5s17;s17;s17;s2;s19s21;s20s21;s2;s9;s10;s11;s12;s13;s15;s16;s4;s19;s20;s5;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1826146 0.0633676 0.0601691 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= 15576 NPrTT= 80752 LenC2= 11319 LenP2D= 35613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.62D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 245 245 245 245 245 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1067.02288425351 -1066.73314322936 0.289741024143 -1067.33262291977 -0.599479690409 -1067.41959324219 -0.086970322418 -1067.43553596284 -0.015942720647 -1067.43816330610 -0.002627343265 -1067.43862396895 -0.000460662849 -1067.43866929268 -0.000045323724 -1067.43868177345 -0.000012480770 -1067.43862443606 0.000057337382 -1067.43862278008 0.000001655987 -1067.43862495385 -0.000002173771 -1067.43862492327 0.000000030576 -1067.43862498920 -0.000000065928 -1067.43862499313 -0.000000003931 -1067.43862499327 -0.000000000137 -1067.43862499333 -0.000000000064 -1067.43862499336 -0.000000000031 -1067.43862499 18 1.062266255318e+03 -5.970747312386e+03 2.099660782086e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 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= 37128 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447937. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 1.33D+03 2.17D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 3.06D+02 3.44D+00. 120 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 1.10D+00 9.58D-02. 120 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 9.57D-04 3.05D-03. 97 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 1.93D-07 3.89D-05. 21 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 1.70D-11 3.28D-07. 2 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 2.68D-15 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 600 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 524.407 14.753 226.141 -0.417 -0.075 92.628 839.877 38.568 556.946 -1.218 0.117 138.287 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3318S 2018-02-21T08:53:58.000+01:00 -18.80735 -18.74141 -18.74106 -14.07377 -14.07239 -10.01224 -10.01192 -9.98100 -9.96153 -9.93125 -9.92775 -9.92763 -9.92722 -9.92635 -9.92391 -9.91964 -9.91910 -9.91866 -9.91755 -9.91733 -9.91596 -9.91572 -9.91562 -9.91516 -0.99280 -0.98337 -0.94792 -0.90249 -0.80682 -0.79619 -0.78090 -0.75638 -0.71302 -0.70722 -0.69479 -0.68666 -0.66465 -0.65284 -0.61052 -0.60047 -0.57159 -0.56908 -0.56663 -0.54727 -0.53811 -0.50122 -0.49238 -0.48665 -0.47192 -0.46737 -0.45082 -0.43487 -0.42469 -0.41789 -0.41712 -0.41438 -0.40725 -0.38957 -0.38380 -0.38296 -0.38012 -0.37714 -0.37280 -0.37271 -0.36278 -0.35541 -0.34632 -0.34329 -0.33535 -0.32594 -0.31232 -0.30506 -0.29954 -0.29133 -0.29007 -0.27490 -0.26384 -0.24284 -0.23358 -0.22891 -0.21340 -0.21028 -0.20558 -0.19326 -0.09199 -0.07366 -0.06445 -0.05091 -0.02287 -0.00583 0.01607 0.03054 0.04183 0.06277 0.06412 0.08202 0.09402 0.09803 0.10226 0.10597 0.10864 0.11663 0.12466 0.12593 0.13141 0.13374 0.14561 0.14970 0.15633 0.15904 0.16700 0.17298 0.17730 0.18923 0.19118 0.20051 0.20460 0.21305 0.21791 0.22115 0.22118 0.22730 0.22892 0.24752 0.24820 0.24988 0.25802 0.25877 0.27042 0.27546 0.27891 0.28332 0.28779 0.29293 0.29522 0.30267 0.30784 0.32044 0.32645 0.32924 0.33376 0.34016 0.34163 0.35120 0.35369 0.35715 0.36060 0.36532 0.37001 0.37022 0.37259 0.37624 0.38190 0.38412 0.39095 0.39460 0.39516 0.40002 0.40487 0.40755 0.40856 0.41738 0.41871 0.42439 0.42682 0.43163 0.44468 0.45056 0.45659 0.46041 0.46927 0.48189 0.48796 0.49981 0.51425 0.51722 0.53577 0.53679 0.56559 0.57014 0.57776 0.58562 0.59102 0.59795 0.60651 0.61993 0.62507 0.63354 0.64245 0.65178 0.67303 0.68663 0.70331 0.72138 0.72715 0.73775 0.75106 0.76598 0.77565 0.77717 0.80108 0.80224 0.80743 0.81330 0.82969 0.85018 0.87541 0.88116 0.90371 0.90632 0.91501 0.93031 0.94795 0.95451 0.97785 0.97812 0.99330 1.00270 1.01314 1.01712 1.03154 1.03583 1.03920 1.05223 1.06647 1.07989 1.11076 1.12502 1.14265 1.15417 1.15779 1.17376 1.21124 1.22683 1.25399 1.28327 1.29549 1.31657 1.31727 1.36159 1.37749 1.43236 1.45781 1.46566 1.52333 1.70066 1.71552 1.76833 22.25204 22.25989 22.45211 22.48643 22.50149 22.50849 22.55927 22.56008 22.56750 22.57004 22.61879 22.65680 22.67600 22.68581 22.70866 22.74818 22.75599 22.77158 22.78679 31.42851 31.52278 41.54212 41.55371 41.56216 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 O O O N N 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 -0.325974 -0.258702 -0.329658 -0.344125 -0.348131 0.371192 0.395055 0.299633 -0.549516 -0.435450 -0.358716 -0.407481 -0.406670 0.186448 -0.239157 -0.235630 0.284189 0.198574 -0.354368 -0.312837 0.335848 -0.348107 -0.366408 -0.537146 0.283854 0.240339 0.211415 0.246388 0.241451 0.231739 0.230792 0.355706 0.274852 0.213880 0.353539 0.245917 0.256398 0.225959 0.225943 0.248963 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 N N C C C C C C C C C C C C C C C C C C C -0.325974 -0.258702 -0.329658 0.011581 0.005408 0.371192 0.395055 0.299633 -0.265662 -0.195111 -0.147301 -0.161093 -0.165219 0.186448 -0.007418 -0.004837 0.284189 0.198574 -0.079516 -0.098957 0.335848 -0.102191 -0.110010 0.163719 0.00000 5.11291245e-01 4.59820317e-01 7.70855601e-03 5.24407082e+02 1.47526835e+01 2.26140601e+02 -4.17131475e-01 -7.46779308e-02 9.26284911e+01 -0.0009 -0.0007 -0.0005 4.2487 6.4524 14.3636 19.3385 24.6942 27.8750 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4087 24.5894 27.8720 33.7350 76.6118 93.8792 102.9343 112.2659 136.8703 158.4243 178.5018 188.1467 210.0223 238.2511 268.3748 288.3618 316.0233 330.7494 340.5243 347.4307 394.7349 412.4953 437.3724 479.8712 495.2534 497.7217 503.2645 513.7925 520.8909 581.3943 593.4085 598.6292 617.1706 630.0296 632.7693 639.2200 680.6921 708.9130 750.0757 751.8649 760.4284 767.6225 786.7550 791.0181 817.9239 822.7451 842.1247 849.4424 882.2895 919.0299 947.9486 952.7015 954.1037 963.2681 979.2584 983.5990 983.7799 996.6979 999.9788 1022.6302 1050.1616 1093.8631 1113.0457 1118.0371 1134.4714 1159.3462 1170.4482 1175.6873 1177.5117 1193.1805 1224.0935 1235.1750 1241.7902 1257.2349 1275.7806 1298.1434 1313.5331 1354.2258 1373.7110 1406.0468 1415.6842 1424.8199 1428.7117 1437.3869 1439.5299 1468.9838 1469.4674 1473.2753 1502.8542 1506.3445 1526.4460 1533.8993 1561.0029 1582.7927 1593.1270 1604.9657 1623.2149 1640.7951 2967.6523 3058.7129 3123.0317 3123.6633 3129.7284 3130.3813 3131.8506 3144.6469 3146.2576 3148.2396 3151.7740 3164.3026 3170.1489 3173.2180 3495.1009 3509.9763 4.8630 5.5395 4.8202 6.1765 4.3718 5.3271 6.6796 7.4795 4.8580 5.4771 3.6325 5.7046 2.6416 1.4830 4.5563 4.3492 7.5420 7.8327 5.9624 5.9781 3.1138 2.8948 5.2450 2.6117 4.2639 3.5832 2.8279 6.6090 6.0654 6.8706 1.6306 5.9091 1.2082 7.0552 6.7784 2.1999 3.0346 2.4345 4.1038 6.8573 4.8863 1.5007 6.8223 2.6716 1.2933 1.4586 1.6982 6.5144 1.5569 5.2446 1.3947 1.3823 4.1161 1.4847 1.4457 8.8039 1.3498 1.3560 2.8300 2.3148 3.2216 2.2287 1.2591 1.3698 1.6626 1.3341 1.2894 1.1421 1.2575 1.8648 2.1068 2.2138 3.2498 1.6006 1.7144 1.9424 1.5141 1.9074 4.8625 3.3718 4.3198 2.7263 3.9781 2.9795 1.4689 2.4108 1.0495 1.1013 2.8126 3.9163 5.4018 2.8779 5.9656 7.5514 6.3916 5.5327 6.3578 6.8927 1.0326 1.1042 1.0863 1.0860 1.0893 1.0886 1.1000 1.0940 1.0948 1.0957 1.0878 1.1005 1.0952 1.0960 1.0785 1.0792 0.0007 0.0020 0.0022 0.0041 0.0151 0.0277 0.0417 0.0555 0.0536 0.0810 0.0682 0.1190 0.0687 0.0496 0.1934 0.2131 0.4438 0.5048 0.4073 0.4252 0.2859 0.2902 0.5912 0.3543 0.6162 0.5230 0.4220 1.0279 0.9696 1.3683 0.3383 1.2476 0.2711 1.6500 1.5991 0.5296 0.8284 0.7208 1.3603 2.2839 1.6648 0.5210 2.4881 0.9849 0.5098 0.5817 0.7096 2.7694 0.7140 2.6099 0.7384 0.7392 2.2077 0.8117 0.8168 5.0183 0.7697 0.7936 1.6673 1.4263 2.0933 1.5712 0.9191 1.0089 1.2608 1.0565 1.0408 0.9301 1.0273 1.5642 1.8600 1.9899 2.9526 1.4906 1.6441 1.9286 1.5391 2.0610 5.4063 3.9274 5.1009 3.2609 4.7842 3.6270 1.7934 3.0650 1.3352 1.4084 3.7428 5.2357 7.4157 3.9896 8.5648 11.1462 9.5578 8.3969 9.8697 10.9333 5.3581 6.0869 6.2425 6.2431 6.2868 6.2853 6.3568 6.3737 6.3850 6.3983 6.3666 6.4923 6.4850 6.5022 7.7625 7.8334 0.9157 0.5083 0.0939 1.4193 0.4538 3.5290 0.1553 3.5699 10.4657 0.1314 1.0788 35.3832 1.5279 1.6762 4.2475 0.1862 5.8124 0.2041 0.2979 10.0675 0.0020 0.5105 22.7423 18.0016 11.3342 5.6035 4.9932 0.5340 52.0894 3.1377 0.8049 14.6975 180.5702 7.9666 0.2077 9.4459 34.2177 5.7830 18.2737 4.2347 0.0270 60.4530 13.6325 0.0018 16.1028 63.8589 67.5527 0.5336 11.3571 0.4560 6.1047 0.0460 7.2263 3.5060 15.3348 61.4828 1.2806 0.2080 14.0193 4.1567 2.3731 8.9743 0.1945 25.2025 4.2090 1.4522 13.2012 1.4396 165.7601 108.6125 0.8527 1.4992 197.0787 3.3452 13.7189 11.0964 9.6345 35.5649 3.8734 985.5552 455.3013 31.0330 5.1906 10.0925 55.8999 209.7059 14.4258 12.6431 108.1059 64.9289 124.6017 16.1118 12.9607 28.3385 14.6484 10.4684 219.8604 5.9595 80.5911 43.6396 4.3290 6.8567 17.2474 0.2512 23.6067 3.5297 32.5346 13.2623 3.6353 41.7448 10.4165 7.2747 7.4096 186.7551 8 8 8 7 7 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 0.00 0.00 0.16 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 0.11 0.00 0.00 0.12 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.16 0.00 0.00 -0.16 0.00 0.00 -0.05 0.00 0.00 0.13 0.00 0.00 -0.22 0.00 0.00 -0.16 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 -0.10 0.00 0.00 0.13 0.00 0.00 -0.04 0.00 0.00 -0.14 0.00 0.00 0.10 0.00 0.00 -0.21 0.00 0.00 -0.04 0.00 0.00 0.16 0.00 0.00 0.26 0.00 0.00 -0.20 0.00 0.00 -0.01 0.00 0.00 -0.30 0.00 0.00 -0.20 0.00 0.00 0.05 0.00 0.00 -0.18 0.00 0.00 0.24 0.00 0.00 0.14 0.00 0.00 -0.24 0.00 0.00 0.18 0.05 0.08 -0.26 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