Gaussian 09 GINC-KIMIK2033 CBGUSER 000033670 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 324.20629999999977 0 1 AuxInfo=1/0/N:25,24,22,23,20,21,18,13,12,14,16,17,9,10,15,11,19,7,6,5,8,1,2,3,4/E:(3,4)(5,6)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,23.1,24.1,25.1/rA:39O1O1O1O1NN2NNC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s3s4;;s5s9;s6s9;s9;s10;s6;s1s5s14;s11;s8s12;s13s17;s2s5s7;s16;s16;s20;s21;s22s23;s7;s12;s13;s14;s14;s18;s20;s21;s7;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24607.inp" -scrdir="/scratch/" chk=000033670.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000033670 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 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 7 7 7 8 9 9 9 10 11 12 12 13 13 14 14 14 16 16 17 18 20 20 21 21 22 22 23 23 24 25 25 25 15 19 8 8 10 15 19 11 14 19 25 33 17 10 11 12 13 16 17 26 18 27 15 28 29 20 21 18 30 22 31 23 32 24 34 24 35 36 37 38 39 1.234 1.2345 1.2549 1.2548 1.45 1.407 1.4279 1.2911 1.449 1.3947 1.4441 1.0146 1.4199 1.4109 1.4931 1.4082 1.4116 1.4914 1.3915 1.0883 1.3966 1.088 1.5086 1.0952 1.0955 1.3896 1.3896 1.3871 1.0871 1.3949 1.086 1.3949 1.0864 1.3947 1.0862 1.3949 1.0862 1.086 1.093 1.093 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 15 11 19 19 25 3 3 4 10 10 11 5 5 9 6 6 9 9 9 17 10 10 18 6 6 6 15 15 28 1 1 5 11 11 20 8 8 12 13 13 17 2 2 5 16 16 22 16 16 23 20 20 24 21 21 24 22 22 23 7 7 7 37 37 38 5 5 5 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 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 15 19 19 14 25 33 33 4 17 17 11 12 12 9 13 13 9 16 16 17 26 26 18 27 27 15 28 29 28 29 29 5 14 14 20 21 21 12 18 18 17 30 30 5 7 7 22 31 31 23 32 32 24 34 34 24 35 35 23 36 36 37 38 39 38 39 39 121.3427 117.18 121.3129 117.2802 122.5447 119.4103 117.7903 122.0239 118.9867 118.9894 123.2127 120.3703 116.4152 124.0029 118.5693 117.4165 123.766 117.213 119.0209 120.7711 119.1504 120.0698 121.7989 121.1607 116.9751 105.3594 114.2616 109.362 112.8791 108.5167 106.3544 124.614 119.1002 116.2682 119.6144 119.6217 120.7639 120.2211 120.1394 119.6389 119.9861 117.887 122.1186 123.8501 122.4443 113.6673 119.6194 122.3608 117.9887 119.6123 121.7202 118.6652 120.0004 120.0177 119.9804 120.0006 120.0221 119.9772 120.0034 119.9989 119.9977 110.1795 108.483 108.605 109.5371 110.11 109.8994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 19 19 10 10 19 19 10 10 15 15 14 14 11 11 11 25 25 33 33 19 19 19 33 33 33 3 3 4 4 11 11 12 12 10 10 12 12 10 10 11 11 5 5 9 9 6 6 9 9 9 9 26 26 10 10 27 27 6 6 28 28 29 29 11 11 21 21 11 11 20 20 8 8 12 12 16 16 31 31 16 16 32 32 20 20 34 34 21 21 35 35 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 10 10 10 10 15 15 15 15 19 19 19 19 11 11 14 14 14 19 19 19 19 25 25 25 25 25 25 17 17 17 17 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 15 15 20 20 20 20 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 9 13 9 13 1 14 1 14 2 7 2 7 9 16 15 28 29 2 5 2 5 37 38 39 37 38 39 12 18 12 18 5 13 5 13 6 16 6 16 17 26 17 26 18 27 18 27 20 21 20 21 8 18 8 18 17 30 17 30 1 5 1 5 1 5 22 31 22 31 23 32 23 32 13 30 13 30 24 34 24 34 24 35 24 35 23 36 23 36 22 36 22 36 29.2695 -149.4773 -146.1291 35.1242 -163.1745 15.2789 12.0339 -169.5128 25.4045 -156.8017 -149.9955 27.7983 3.1598 -176.7678 72.902 -51.5733 -170.6354 -0.0001 -177.829 -174.0718 8.0993 39.0304 -80.8715 159.7093 -146.807 93.2912 -26.128 -179.7208 -0.0017 0.2623 179.9815 3.2426 -177.9973 -177.2701 1.49 -46.04 133.8863 134.4539 -45.6197 -1.4804 177.4474 178.0406 -3.0316 178.254 1.2819 -0.5756 -177.5476 149.9434 -30.0887 -29.9878 149.9801 -179.7949 0.4846 1.2871 -178.4334 -0.3908 -179.3675 176.702 -2.2747 94.4438 -84.0994 -140.2164 41.2403 -22.5943 158.8625 179.9855 -2.0842 0.0179 177.9482 -179.9762 -0.5367 -0.0086 179.4309 -179.2783 -0.3462 0.4425 179.3746 -0.0162 179.5398 -178.0364 1.5196 -0.0024 179.8907 -179.4591 0.434 0.0053 179.9246 -179.5508 0.3685 0.004 -179.9153 -179.8892 0.1915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 234 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 39 39 39 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= 15931 NPrTT= 83188 LenC2= 13622 LenP2D= 43196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.33D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00450 0.00729 0.00989 0.01365 0.01421 0.01448 0.01677 0.01721 0.01862 0.01931 0.01984 0.02001 0.02049 0.02098 0.02154 0.02156 0.02157 0.02158 0.02167 0.02182 0.02188 0.02198 0.02208 0.02210 0.02327 0.02705 0.03193 0.03361 0.04745 0.05378 0.06831 0.07642 0.07743 0.08524 0.09797 0.10850 0.12022 0.15324 0.15464 0.15987 0.15996 0.16000 0.16000 0.16001 0.16027 0.16055 0.16159 0.16376 0.17149 0.18450 0.20991 0.22000 0.22005 0.22375 0.22875 0.23140 0.23617 0.23785 0.23834 0.24542 0.24777 0.24998 0.25001 0.25072 0.25405 0.26046 0.26881 0.29248 0.30748 0.32574 0.33027 0.34098 0.34215 0.34458 0.34543 0.34639 0.34947 0.35073 0.35087 0.35162 0.35245 0.35259 0.35271 0.35361 0.35400 0.37014 0.39389 0.39691 0.40369 0.40928 0.41488 0.42335 0.42916 0.43305 0.44421 0.45089 0.45615 0.46366 0.46490 0.46540 0.47331 0.47371 0.48555 0.49411 0.66599 0.77584 0.81362 0.81849 0.88051 0.96108 RFO step: Lambda=-3.27963999D-07. 1 2 0.00128629 0.00000097 0.00000094 0.00000056 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 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 2.39341 2.38309 2.43948 2.43929 2.73559 2.68026 2.82179 2.49666 2.80657 2.57969 2.77410 1.95595 2.80524 2.70002 2.83254 2.67940 2.68159 2.81987 2.65397 2.06548 2.64921 2.06305 2.89058 2.10057 2.07709 2.68692 2.68706 2.66930 2.06445 2.66797 2.06985 2.66081 2.06769 2.67090 2.06965 2.67708 2.07004 2.07042 2.08001 2.08750 2.08877 2.10207 2.01525 2.16577 2.06092 2.11320 2.04874 2.12010 2.16799 2.05537 2.05983 2.13230 2.07008 2.07839 2.12371 2.06010 2.09891 2.13562 2.05823 2.08834 2.09257 2.10530 2.08524 2.10987 2.08039 2.09290 1.90221 1.96773 1.89656 1.91537 1.86956 1.90975 2.14814 2.11911 2.01468 2.11975 2.08446 2.07841 2.07612 2.07858 2.12848 2.06640 2.12639 2.09039 2.08224 2.19698 2.00391 2.10046 2.09625 2.08616 2.10182 2.06561 2.11573 2.09754 2.08968 2.09595 2.09790 2.09174 2.09354 2.09018 2.09605 2.09696 1.90182 1.92639 1.93261 1.90426 1.89957 1.89881 0.94875 -2.22573 -2.20709 0.90162 2.99942 -0.19551 -0.12664 2.96161 0.11916 -3.03357 -3.03726 0.09319 0.04106 3.13446 1.27664 -0.85463 -2.97480 0.04061 -3.08900 3.13143 0.00182 -0.06681 -2.15756 2.02196 3.12764 1.03689 -1.06677 3.13308 -0.01106 -0.00792 3.13113 -0.10700 3.06820 3.10998 0.00199 -0.76645 2.42413 2.29941 -0.79319 0.00729 3.13551 -3.06129 0.06693 -3.11912 0.01416 -0.00993 3.12335 2.72631 -0.37868 -0.46212 2.71608 3.12988 -0.00909 0.00150 -3.13747 0.00826 -3.13260 -3.12496 0.01736 1.89468 -1.19454 -2.22589 0.96807 -0.15424 3.03972 -3.11076 0.00384 -0.00565 3.10895 3.11620 -0.01989 0.01034 -3.12575 -3.13772 0.00315 0.00124 -3.14107 -0.00317 3.13401 -3.11792 0.01926 -0.00621 3.13304 3.12972 -0.01422 0.00739 -3.13535 -3.12978 0.01067 -0.00271 3.14003 3.14123 0.00079 0.00004 0.00002 0.00004 0.00004 0.00003 0.00001 -0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00008 0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00004 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00006 0.00010 -0.00001 -0.00001 -0.00005 0.00006 -0.00001 0.00011 -0.00003 -0.00009 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00003 0.00004 -0.00001 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00009 0.00012 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00011 -0.00003 -0.00003 0.00012 -0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00003 0.00002 0.00002 0.00008 -0.00003 0.00000 0.00003 0.00020 0.00001 -0.00002 0.00015 0.00004 0.00000 -0.00003 -0.00002 0.00006 -0.00001 0.00004 0.00002 -0.00002 0.00003 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00005 0.00002 0.00004 0.00003 0.00004 0.00002 0.00005 0.00002 0.00004 0.00002 0.00002 -0.00002 0.00006 0.00008 -0.00002 -0.00014 0.00016 -0.00005 0.00040 -0.00023 -0.00023 0.00001 -0.00002 0.00000 -0.00011 -0.00003 0.00016 0.00002 -0.00004 0.00001 0.00007 -0.00005 -0.00006 0.00004 -0.00006 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00006 -0.00004 0.00000 0.00009 0.00002 -0.00010 0.00011 -0.00001 -0.00008 0.00003 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-0.00011 -0.00049 0.00008 -0.00030 -0.00008 -0.00013 -0.00026 -0.00030 0.00031 -0.00007 -0.00026 -0.00024 -0.00024 -0.00055 -0.00050 0.00031 0.00036 0.00364 0.00411 0.00411 0.00273 0.00320 0.00320 -0.00029 -0.00023 -0.00021 -0.00016 0.00015 0.00006 0.00010 0.00001 -0.00031 0.00007 -0.00026 0.00013 -0.00005 0.00000 -0.00010 -0.00004 -0.00007 -0.00011 0.00002 -0.00002 -0.00021 -0.00010 -0.00058 -0.00047 0.00012 0.00006 0.00007 0.00001 -0.00001 -0.00005 0.00003 -0.00001 0.00003 0.00041 0.00020 0.00058 -0.00006 0.00031 0.00005 -0.00006 -0.00006 -0.00017 -0.00004 -0.00004 0.00006 0.00007 -0.00009 -0.00005 -0.00003 0.00001 0.00002 -0.00001 0.00013 0.00010 -0.00003 -0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00005 0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00008 0.00000 0.00005 0.00005 0.00013 -0.00004 -0.00001 -0.00001 -0.00006 -0.00003 -0.00004 0.00023 0.00008 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00003 -0.00005 0.00006 0.00004 0.00008 0.00002 0.00002 0.00001 0.00008 0.00002 0.00004 0.00002 0.00002 0.00001 0.00003 0.00002 0.00003 0.00002 0.00002 -0.00013 0.00024 -0.00001 -0.00008 -0.00018 0.00025 0.00003 0.00045 -0.00008 -0.00039 0.00002 -0.00002 0.00000 -0.00013 -0.00004 0.00019 0.00003 -0.00006 0.00003 -0.00003 -0.00002 0.00000 0.00004 -0.00005 0.00001 0.00001 -0.00002 0.00001 0.00029 0.00003 -0.00002 -0.00023 -0.00004 -0.00003 -0.00017 0.00017 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00006 -0.00004 -0.00029 0.00045 -0.00016 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00065 0.00032 0.00009 -0.00029 0.00084 -0.00030 0.00040 0.00025 0.00014 -0.00001 -0.00056 -0.00081 -0.00027 -0.00052 0.00143 0.00130 0.00116 0.00103 0.00025 -0.00092 -0.00019 -0.00013 -0.00009 -0.00052 -0.00037 -0.00101 -0.00086 -0.00381 -0.00325 -0.00313 -0.00332 -0.00275 -0.00264 -0.00057 -0.00043 -0.00029 -0.00016 0.00021 0.00036 -0.00017 -0.00002 -0.00035 0.00085 0.00003 0.00122 -0.00002 0.00018 -0.00038 -0.00018 0.00015 0.00010 0.00001 -0.00005 0.00078 0.00075 -0.00036 -0.00040 0.00021 0.00007 0.00002 -0.00012 0.00005 -0.00008 0.00010 -0.00002 0.00040 0.00065 0.00048 0.00073 0.00029 0.00055 0.00000 -0.00015 0.00004 -0.00011 0.00000 0.00006 -0.00004 0.00003 -0.00023 -0.00011 -0.00009 0.00003 -0.00003 -0.00002 0.00011 0.00013 0.00003 0.00004 -0.00003 -0.00003 0.00003 0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00004 -0.00002 2.39350 2.38309 2.43953 2.43934 2.73572 2.68022 2.82178 2.49665 2.80651 2.57966 2.77407 1.95618 2.80533 2.70001 2.83253 2.67939 2.68162 2.81986 2.65395 2.06551 2.64916 2.06311 2.89062 2.10064 2.07711 2.68694 2.68707 2.66938 2.06447 2.66801 2.06987 2.66083 2.06770 2.67093 2.06967 2.67711 2.07006 2.07044 2.07988 2.08774 2.08876 2.10199 2.01507 2.16603 2.06095 2.11365 2.04866 2.11971 2.16801 2.05534 2.05983 2.13217 2.07004 2.07858 2.12374 2.06004 2.09893 2.13559 2.05821 2.08834 2.09261 2.10525 2.08525 2.10987 2.08037 2.09291 1.90250 1.96776 1.89654 1.91514 1.86953 1.90972 2.14797 2.11928 2.01466 2.11971 2.08447 2.07843 2.07613 2.07859 2.12847 2.06638 2.12645 2.09035 2.08194 2.19743 2.00375 2.10045 2.09624 2.08617 2.10181 2.06560 2.11575 2.09754 2.08968 2.09596 2.09790 2.09174 2.09354 2.09018 2.09605 2.09695 1.90117 1.92670 1.93269 1.90398 1.90041 1.89851 0.94915 -2.22547 -2.20695 0.90161 2.99886 -0.19632 -0.12691 2.96109 0.12060 -3.03227 -3.03610 0.09422 0.04131 3.13354 1.27645 -0.85476 -2.97489 0.04009 -3.08937 3.13042 0.00097 -0.07063 -2.16081 2.01883 3.12432 1.03414 -1.06941 3.13251 -0.01150 -0.00821 3.13097 -0.10679 3.06856 3.10980 0.00197 -0.76680 2.42498 2.29944 -0.79197 0.00727 3.13569 -3.06167 0.06675 -3.11897 0.01426 -0.00992 3.12330 2.72709 -0.37793 -0.46248 2.71568 3.13009 -0.00901 0.00152 -3.13758 0.00831 -3.13268 -3.12486 0.01734 1.89508 -1.19389 -2.22542 0.96880 -0.15395 3.04026 -3.11076 0.00369 -0.00562 3.10884 3.11620 -0.01983 0.01030 -3.12572 -3.13795 0.00304 0.00115 -3.14104 -0.00320 3.13399 -3.11781 0.01939 -0.00617 3.13308 3.12969 -0.01425 0.00742 -3.13534 -3.12976 0.01067 -0.00274 3.14001 3.14119 0.00077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000028 0.006223 0.001286 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.263528e-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 1 2 3 4 5 5 5 6 6 7 7 7 8 9 9 9 10 11 12 12 13 13 14 14 14 16 16 17 18 20 20 21 21 22 22 23 23 24 25 25 25 15 19 8 8 10 15 19 11 14 19 25 33 17 10 11 12 13 16 17 26 18 27 15 28 29 20 21 18 30 22 31 23 32 24 34 24 35 36 37 38 39 1.2665 1.2611 1.2909 1.2908 1.4476 1.4183 1.4932 1.3212 1.4852 1.3651 1.468 1.035 1.4845 1.4288 1.4989 1.4179 1.419 1.4922 1.4044 1.093 1.4019 1.0917 1.5296 1.1116 1.0991 1.4219 1.4219 1.4125 1.0925 1.4118 1.0953 1.408 1.0942 1.4134 1.0952 1.4166 1.0954 1.0956 1.1007 1.1047 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 10 10 15 11 19 19 25 3 3 4 10 10 11 5 5 9 6 6 9 9 9 17 10 10 18 6 6 6 15 15 28 1 1 5 11 11 20 8 8 12 13 13 17 2 2 5 16 16 22 16 16 23 20 20 24 21 21 24 22 22 23 7 7 7 37 37 38 5 5 5 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 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 15 19 19 14 25 33 33 4 17 17 11 12 12 9 13 13 9 16 16 17 26 26 18 27 27 15 28 29 28 29 29 5 14 14 20 21 21 12 18 18 17 30 30 5 7 7 22 31 31 23 32 32 24 34 34 24 35 35 23 36 36 37 38 39 38 39 39 120.44 115.465 124.0895 118.0819 121.0775 117.3839 121.4727 124.2165 117.764 118.0196 122.1717 118.6068 119.0831 121.6794 118.0352 120.2584 122.3623 117.9277 119.6529 119.8956 120.6246 119.4754 120.8865 119.1976 119.9142 108.9885 112.7428 108.6651 109.7424 107.1181 109.4206 123.0791 121.4159 115.4327 121.4525 119.4308 119.084 118.953 119.0937 121.9531 118.3958 121.8334 119.7707 119.3034 125.8777 114.8154 120.3478 120.1063 119.5281 120.4256 118.3509 121.2227 120.1803 119.7301 120.0891 120.201 119.8479 119.951 119.7583 120.0947 120.147 108.966 110.3738 110.7302 109.1063 108.8375 108.7937 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 15 15 19 19 10 10 19 19 10 10 15 15 14 14 11 11 11 25 25 33 33 19 19 19 33 33 33 3 3 4 4 11 11 12 12 10 10 12 12 10 10 11 11 5 5 9 9 6 6 9 9 9 9 26 26 10 10 27 27 6 6 28 28 29 29 11 11 21 21 11 11 20 20 8 8 12 12 16 16 31 31 16 16 32 32 20 20 34 34 21 21 35 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 10 10 10 10 15 15 15 15 19 19 19 19 11 11 14 14 14 19 19 19 19 25 25 25 25 25 25 17 17 17 17 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 15 15 20 20 20 20 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 9 13 9 13 1 14 1 14 2 7 2 7 9 16 15 28 29 2 5 2 5 37 38 39 37 38 39 12 18 12 18 5 13 5 13 6 16 6 16 17 26 17 26 18 27 18 27 20 21 20 21 8 18 8 18 17 30 17 30 1 5 1 5 1 5 22 31 22 31 23 32 23 32 13 30 13 30 24 34 24 34 24 35 24 35 23 36 23 36 22 36 22 54.3596 -127.5248 -126.4568 51.6588 171.8539 -11.2021 -7.2561 169.688 6.8275 -173.8106 -174.0225 5.3394 2.3525 179.5914 73.1461 -48.9668 -170.4433 2.3267 -176.9865 179.4177 0.1045 -3.8281 -123.6191 115.8498 179.2007 59.4096 -61.1215 179.5121 -0.6339 -0.4536 179.4003 -6.1308 175.7948 178.1886 0.1142 -43.9145 138.8927 131.7463 -45.4466 0.4175 179.6515 -175.3991 3.835 -178.7124 0.8113 -0.5689 178.9548 156.206 -21.6966 -26.4775 155.6198 179.329 -0.5206 0.0861 -179.7635 0.4733 -179.4848 -179.047 0.9949 108.5573 -68.4422 -127.5342 55.4663 -8.8376 174.1629 -178.2336 0.2198 -0.3239 178.1295 178.5449 -1.1398 0.5923 -179.0924 -179.7784 0.1806 0.071 -179.97 -0.1814 179.5657 -178.6438 1.1034 -0.3556 179.5097 179.3199 -0.8148 0.4233 -179.6424 -179.323 0.6114 -0.1555 179.9102 179.9793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.20629999999977 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1.17426 0.81373 0.74480 0.46385 0.90777 0.91960 0.80924 -0.16848 -0.09822 0.22073 1.17436 0.81381 0.76048 0.36536 0.86688 0.89149 0.81691 -0.13131 -0.06051 0.17011 1.17439 0.81367 0.76951 0.39177 0.88172 0.87772 0.81897 0.05295 0.13907 0.10846 1.17434 0.81383 0.75275 0.60209 0.96695 0.91471 0.74923 0.23475 0.12645 0.20496 1.17433 0.81397 0.75336 0.54681 0.96079 0.90123 0.77112 0.15356 0.01059 0.21550 1.17418 0.81410 0.73427 0.68785 0.83632 0.96703 0.90203 0.07311 0.29518 0.13880 1.17450 0.81396 0.79447 0.26856 0.83544 0.82156 0.84588 0.12154 0.07695 0.13795 1.17430 0.81378 0.75457 0.41793 0.86854 0.86686 0.90111 -0.02513 0.03843 -0.17253 1.17425 0.81390 0.76771 0.30570 0.88105 0.89241 0.86328 -0.15515 -0.16025 0.18985 1.17434 0.81396 0.75384 0.58733 0.91112 0.97237 0.75092 0.09557 0.17116 0.20444 1.17439 0.81429 0.78804 0.13273 0.84811 0.82968 0.84587 0.10891 0.10906 0.09322 1.17433 0.81393 0.75322 0.54547 0.88493 0.85419 0.90101 0.15289 0.20753 0.08800 1.17435 0.81396 0.75434 0.54571 0.87408 0.83338 0.92631 0.08768 0.15418 0.22971 1.17437 0.81409 0.75583 0.51230 0.87271 0.84151 0.91339 0.06030 0.11567 0.17726 1.17438 0.81409 0.75570 0.51878 0.88168 0.85033 0.89406 0.11995 0.20300 0.02062 1.17439 0.81410 0.75790 0.52327 0.88810 0.83801 0.89410 0.16726 0.13052 0.05301 1.17421 0.81442 0.73768 0.67814 0.82880 0.96381 0.91985 0.10889 0.19203 0.17679 0.50704 0.16437 0.51363 0.21400 0.51319 0.24181 0.51347 0.20615 0.50916 0.19385 0.51947 0.21771 0.51563 0.21016 0.49225 0.17000 0.51978 0.24130 0.51989 0.24263 0.51985 0.24084 0.50988 0.22387 0.51584 0.24705 0.51502 0.25844 -3.5314 1.5706 -1.6389 4.1980 -125.1257 -167.6383 -139.8907 22.3441 9.9203 1.9141 19.0925 -23.4200 4.3276 22.3441 9.9203 1.9141 -117.3688 58.1995 -16.7374 -18.4884 79.1650 17.9349 25.5644 7.3652 3.6945 -12.3493 -5517.8663 -4634.2587 -961.7947 206.4810 59.0623 432.7205 -11.7629 86.2984 11.4913 -1812.4942 -1179.7594 -836.2595 47.0811 -9.7299 -32.1218 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.20629999999977 AuxInfo=1/0/N:25,24,22,23,20,21,18,13,12,14,16,17,9,10,15,11,19,7,6,5,8,1,2,3,4/E:(3,4)(5,6)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,23.1,24.1,25.1/rA:39O1O1O1O1NN2NNC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s3s4;;s5s9;s6s9;s9;s10;s6;s1s5s14;s11;s8s12;s13s17;s2s5s7;s16;s16;s20;s21;s22s23;s7;s12;s13;s14;s14;s18;s20;s21;s7;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.206421 0.000000 8.585073 6.481531 0.000000 8.446729 6.957930 2.281823 0.000000 2.361505 2.379773 6.428747 6.449063 0.000000 3.354382 5.105231 7.129363 6.176902 3.027495 0.000000 2.620451 2.339157 8.344637 8.629348 2.409211 4.935985 0.000000 7.842080 6.068048 1.290918 1.290818 5.733184 6.037603 7.817268 0.000000 4.363511 3.847605 4.820192 4.189861 2.511863 2.472304 4.806191 3.794562 0.000000 3.659103 2.744421 5.021865 5.021833 1.447613 3.092873 3.700254 4.286663 1.428789 0.000000 4.134952 4.645729 6.140424 5.100344 2.990353 1.321177 5.079548 5.000694 1.498916 2.562976 0.000000 5.732493 4.719736 3.643003 2.772187 3.789115 3.606240 6.049417 2.488882 1.417875 2.447803 2.514601 0.000000 4.651019 2.817487 4.175149 4.798136 2.457696 4.449980 4.238734 3.774739 2.469499 1.419036 3.856050 2.822781 0.000000 2.442039 4.855402 7.139952 6.592484 2.492960 1.485172 4.378671 6.217033 2.823463 2.823466 2.408021 4.010777 4.008916 0.000000 1.266540 3.687795 7.384685 7.181667 1.418334 2.454357 2.864051 6.598656 3.122050 2.487509 3.042717 4.473834 3.599550 1.529630 0.000000 5.360799 5.519385 6.622324 5.192456 4.271226 2.412242 6.115063 5.393791 2.585853 3.807291 1.492212 3.086432 4.994978 3.782096 4.390732 0.000000 6.379343 4.741601 2.378127 2.381219 4.248776 4.797186 6.364619 1.484470 2.442901 2.802222 3.805275 1.404419 2.417440 4.889023 5.144284 4.460061 0.000000 5.947610 3.934816 2.774204 3.653826 3.755137 5.164108 5.607684 2.497608 2.858850 2.453858 4.355330 2.463204 1.401903 4.913522 4.815179 5.275283 1.412531 0.000000 2.955316 1.261076 7.015486 7.304560 1.493227 4.338287 1.365113 6.479473 3.648232 2.486791 4.188744 4.792525 2.981646 3.908916 2.572062 5.241182 5.040417 4.309813 0.000000 6.248958 5.433886 6.313044 4.893509 4.792839 3.682936 6.459277 5.135576 3.032213 4.173733 2.542156 3.184215 5.138731 4.926570 5.264031 1.421857 4.371436 5.238147 5.470225 0.000000 5.965977 6.793342 7.783446 6.132580 5.350623 2.846797 7.086866 6.515365 3.843005 5.049506 2.516701 4.295067 6.293489 4.318232 5.154282 1.421929 5.696312 6.579727 6.378998 2.451347 0.000000 7.480454 6.639522 7.235026 5.607074 6.153159 4.842565 7.658208 6.068111 4.430187 5.579627 3.833478 4.418587 6.500721 6.192649 6.571831 2.458339 5.539320 6.500543 6.736701 1.411831 2.826482 0.000000 7.245024 7.788974 8.541827 6.709218 6.594480 4.239930 8.193490 7.266719 5.015853 6.258009 3.813756 5.270190 7.442720 5.718443 6.482582 2.456073 6.629160 7.617735 7.491496 2.826312 1.408040 2.447887 0.000000 7.922408 7.727340 8.300012 6.477199 6.941234 5.069995 8.452143 7.073227 5.257323 6.484414 4.332521 5.324995 7.536155 6.528734 7.100489 2.840766 6.566043 7.587936 7.651850 2.448924 2.448729 1.413381 1.416649 0.000000 3.947848 2.871991 9.265810 9.701851 3.792284 6.312820 1.467992 8.841290 6.066130 4.951785 6.375040 7.232415 5.290925 5.837695 4.325132 7.269618 7.442494 6.594935 2.467272 7.433103 8.254553 8.527747 9.251930 9.380259 0.000000 6.461926 5.676682 3.964459 2.423848 4.691309 3.854850 6.951333 2.683435 2.187221 3.447704 2.729382 1.093002 3.915457 4.534185 5.218541 2.830084 2.162793 3.443479 5.732772 2.874985 3.842216 3.894561 4.648706 4.673685 8.140003 0.000000 4.634819 2.561196 4.837964 5.769696 2.652006 5.161964 3.861130 4.658375 3.452605 2.171861 4.731340 3.914358 1.091720 4.507003 3.800244 5.923987 3.412499 2.164185 2.760001 6.070693 7.208386 7.428033 8.379325 8.479765 4.764072 5.007089 0.000000 3.197109 5.017895 6.357396 5.937386 2.745389 2.172042 4.875502 5.503772 2.641998 2.621680 2.697433 3.560883 3.534671 1.111571 2.173488 4.129785 4.249760 4.263140 4.219215 5.189526 4.777217 6.504067 6.176777 6.925896 6.337500 4.141516 4.087941 0.000000 2.518876 5.752469 8.114310 7.520969 3.388792 2.111571 4.904887 7.197172 3.898178 3.893685 3.298950 5.030750 5.019726 1.099148 2.130174 4.519633 5.916040 5.935129 4.693311 5.775892 4.767831 6.953191 6.140134 7.112460 6.332239 5.464460 5.422799 1.804495 0.000000 6.794057 4.500350 2.435044 3.980611 4.641456 6.234669 6.264044 2.699422 3.951009 3.454050 5.446934 3.443774 2.185042 5.892448 5.726868 6.337691 2.172818 1.092460 5.011486 6.216932 7.643435 7.422832 8.647150 8.554579 7.121948 4.329528 2.522683 5.178729 6.877299 0.000000 6.171763 4.656989 5.618541 4.507190 4.394429 4.023003 6.004599 4.543775 2.715832 3.652616 2.769088 2.779943 4.422061 5.035521 5.143610 2.187187 3.733779 4.474302 4.899035 1.095318 3.447375 2.171930 3.921382 3.437527 6.899777 2.744923 5.318818 5.195145 6.002596 5.395837 0.000000 5.630860 7.133989 8.239165 6.649633 5.391505 2.515073 7.132819 6.984366 4.124791 5.231315 2.695955 4.710577 6.526209 3.888787 4.915738 2.167198 6.103106 6.909150 6.544412 3.434376 1.094176 3.920425 2.185641 3.448216 8.379720 4.338428 7.393817 4.402394 4.113881 7.982537 4.341081 0.000000 1.767167 3.228710 8.796759 8.947051 2.506154 4.594610 1.035045 8.196366 4.944310 3.937452 5.005277 6.275516 4.652993 3.902026 2.399600 6.109642 6.716975 6.044251 2.057822 6.666139 6.926662 7.870772 8.091981 8.518344 2.193830 7.127043 4.352804 4.514118 4.228358 6.764598 6.361700 6.819047 0.000000 8.250185 6.892273 7.314571 5.780131 6.758707 5.802560 8.130521 6.243829 5.078955 6.130527 4.713566 4.924728 6.896426 7.088662 7.339583 3.448300 5.858176 6.793718 7.170659 2.174024 3.921661 1.095214 3.441892 2.179280 8.869398 4.433020 7.789757 7.357591 7.907863 7.623294 2.494859 5.015546 8.459046 0.000000 7.874783 8.777667 9.490230 7.579446 7.466141 4.897561 9.016684 8.205003 5.969816 7.203202 4.687545 6.236563 8.421504 6.345585 7.202599 3.447099 7.606101 8.612288 8.401663 3.921726 2.172051 3.440651 1.095417 2.180907 10.083943 5.573507 9.350859 6.840643 6.609366 9.646534 5.016791 2.520488 8.829200 4.347696 0.000000 8.956779 8.679123 9.100817 7.212066 8.003324 6.139279 9.429495 7.898646 6.326890 7.549112 5.428114 6.317921 8.566552 7.606796 8.170278 3.936379 7.507516 8.564470 8.652995 3.441538 3.441076 2.179676 2.183180 1.095619 10.290766 5.610012 9.508939 8.012408 8.157028 9.497912 4.340920 4.356129 9.513017 2.511860 2.513788 0.000000 4.720140 2.411976 8.805035 9.367690 4.015696 6.688076 2.101624 8.467075 6.047149 4.925416 6.534277 7.070607 5.064380 6.312339 4.850955 7.349922 7.145214 6.253380 2.534713 7.316102 8.452109 8.380981 9.387988 9.361046 1.100693 7.994487 4.509610 6.706162 6.948277 6.687714 6.650776 8.703578 3.049427 8.599348 10.289412 10.244328 0.000000 4.299973 3.655122 9.835188 10.427654 4.437473 7.031371 2.122354 9.497962 6.835170 5.619398 7.197924 7.990752 5.820476 6.365060 4.836462 8.196878 8.106047 7.140237 3.212400 8.435015 9.162866 9.570726 10.217259 10.407943 1.104656 8.944076 5.138489 6.802722 6.756845 7.571929 7.898250 9.209071 2.578273 9.935581 11.027438 11.338021 1.796598 0.000000 4.251702 3.600188 10.047517 10.305680 4.386222 6.531061 2.127312 9.535149 6.551975 5.597973 6.644464 7.772961 6.117479 6.221760 4.757462 7.384133 8.129177 7.408354 3.172265 7.533399 8.254251 8.509514 9.154132 9.275327 1.105327 8.597873 5.709119 6.870607 6.640573 8.008895 7.094767 8.387195 2.593208 8.844417 9.930346 10.126569 1.794139 1.796869 0.000000 0.2364775 0.1829241 0.1250026 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= 267 268 268 268 268 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15931 NPrTT= 83188 LenC2= 13638 LenP2D= 43036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.73D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 39 MxSgA2= 39. 1 Closed 1 0 1 -1173.95577432453 -1173.25202074218 0.703753582346 -1172.00282643662 1.249194305562 -1174.04170673243 -2.038880295808 -1174.40120813577 -0.359501403345 -1174.47737429760 -0.076166161827 -1174.51460753717 -0.037233239567 -1174.53073836057 -0.016130823405 -1174.54218781017 -0.011449449597 -1174.54302645930 -0.000838649134 -1174.54319279407 -0.000166334770 -1174.54320020814 -0.000007414067 -1174.54320361935 -0.000003411212 -1174.54338183308 -0.000178213729 -1174.54338194321 -0.000000110133 -1174.54338216556 -0.000000222351 -1174.54338222500 -0.000000059432 -1174.54338248732 -0.000000262321 -1174.54338250442 -0.000000017099 -1174.54338250496 -0.000000000544 -1174.54338250497 -0.000000000010 -1174.54338250500 -0.000000000034 -1174.54338251 22 1.170670755082e+03 -7.003710229236e+03 2.527251072052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114867. IVT= 253816 IEndB= 253816 NGot= 939524096 MDV= 187267910 LenX= 187267910 LenY= 187190185 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.38934561e+00 6.17930279e-01 -6.44792610e-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 8 8 8 8 7 7 7 7 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 -0.025964280 0.024565079 0.006081965 0.008987951 -0.021246547 0.030217721 -0.019048352 -0.046686516 0.010658249 0.045671113 0.021941823 -0.011546652 0.028471633 -0.014531001 -0.003234813 0.003387925 0.021808778 -0.012827747 0.023559466 -0.011704843 -0.007950004 0.003056406 -0.001940960 -0.001103665 0.010123890 0.012528080 0.000421566 -0.015513546 -0.003314539 -0.003668205 0.013381612 -0.006621549 0.015529994 0.004499621 0.006012961 -0.002016502 -0.006083789 -0.008008057 -0.002036126 -0.003991346 0.000339597 -0.014865802 0.011024301 -0.004646848 -0.018704717 -0.022877881 -0.016757866 -0.015833975 -0.011642867 0.020378318 -0.001158862 -0.023700396 -0.006697560 0.005592917 -0.044913637 0.029694614 -0.009230809 0.003789393 -0.007002823 0.018158319 0.010320415 0.014649742 -0.011192123 0.002557408 -0.003279050 0.010712947 0.003794723 0.007610038 -0.005945886 0.011237545 0.004170316 0.007356923 0.000329444 -0.003517622 0.001425595 0.003559415 -0.000211122 0.001445491 -0.003052790 0.002555636 0.002632020 0.001888885 -0.011937870 -0.000338224 -0.002889542 0.004644554 0.000765524 0.003849804 -0.004841952 0.000120694 -0.005067431 -0.004785424 -0.000515284 -0.006043057 -0.001048122 -0.004202056 0.001524911 0.006867929 -0.001250771 0.001390577 -0.002181285 0.005639828 0.003498029 0.004276594 -0.002949260 0.005624564 0.002081459 0.003085213 -0.000052690 -0.000366436 0.005603502 -0.009634198 -0.006984721 0.004707206 -0.005053227 0.004187194 0.000415811 0.046686516 0.012990756 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1174.57887476011 -1174.57905790414 -0.000183144034 -1174.57905646461 0.000001439534 -1174.57905822977 -0.000001765164 -1174.57897955193 0.000078677844 -1174.57889713076 0.000082421170 -1174.57897487034 -0.000077739581 -1174.57898277176 -0.000007901416 -1174.57898278585 -0.000000014094 -1174.57898279655 -0.000000010694 -1174.57898279697 -0.000000000423 -1174.57898279705 -0.000000000079 -1174.57898279709 -0.000000000041 -1174.57898279711 -0.000000000025 -1174.57898280 14 1.169172243700e+03 -6.953975712201e+03 2.503422625159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114867. IVT= 253816 IEndB= 253816 NGot= 939524096 MDV= 187267910 LenX= 187267910 LenY= 187190185 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= 38781 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.809894 -18.809715 -18.788429 -18.756598 -14.220747 -14.089117 -14.040082 -14.023511 -10.053011 -10.049504 -10.000424 -9.990415 -9.980429 -9.965819 -9.958202 -9.955594 -9.953288 -9.950628 -9.938827 -9.934716 -9.924156 -9.923217 -9.921139 -9.920244 -9.918268 -1.119350 -1.007047 -0.980221 -0.964159 -0.905118 -0.874502 -0.862067 -0.830970 -0.792552 -0.757960 -0.737376 -0.715364 -0.690380 -0.684207 -0.674682 -0.649040 -0.625328 -0.588436 -0.585576 -0.567123 -0.558327 -0.545113 -0.532261 -0.507768 -0.499698 -0.479870 -0.478525 -0.475735 -0.472065 -0.458297 -0.444102 -0.437909 -0.435876 -0.427436 -0.420946 -0.413418 -0.410296 -0.407322 -0.396088 -0.388087 -0.387497 -0.381393 -0.374579 -0.370735 -0.359622 -0.358407 -0.353402 -0.349703 -0.322602 -0.315095 -0.310399 -0.296692 -0.279216 -0.270790 -0.266281 -0.257223 -0.254248 -0.247414 -0.242031 -0.240450 -0.233989 -0.230762 -0.225403 -0.149062 -0.111085 -0.085042 -0.076477 -0.066608 -0.050290 -0.015706 -0.006985 0.044993 0.053717 0.063537 0.076718 0.085053 0.091201 0.092188 0.093835 0.096481 0.110908 0.119130 0.121758 0.128397 0.129108 0.135401 0.136768 0.139370 0.144182 0.147147 0.156354 0.158285 0.161692 0.165154 0.170496 0.186123 0.193477 0.195988 0.200247 0.207152 0.209128 0.217362 0.219488 0.225402 0.229692 0.241515 0.246509 0.253454 0.257194 0.259396 0.273369 0.276050 0.282726 0.292495 0.298590 0.301192 0.305732 0.311042 0.321380 0.323029 0.329704 0.336443 0.343477 0.344562 0.350089 0.352639 0.353159 0.360484 0.367719 0.374573 0.377743 0.379045 0.383854 0.387642 0.393577 0.398874 0.405091 0.407004 0.414255 0.423490 0.427019 0.438198 0.444006 0.447506 0.457013 0.467280 0.473332 0.490327 0.492654 0.507527 0.514826 0.516095 0.527423 0.535373 0.540359 0.551346 0.555169 0.569041 0.580405 0.588267 0.593735 0.609767 0.613908 0.616170 0.621914 0.628475 0.637722 0.647221 0.654119 0.669134 0.671040 0.683035 0.700234 0.704062 0.715462 0.725160 0.732043 0.739219 0.757404 0.784996 0.797024 0.818609 0.833940 0.844392 0.869700 0.875352 0.895231 0.898425 0.903343 0.913628 0.915276 0.929711 0.939384 0.954198 0.962394 0.980155 0.982780 1.000947 1.009756 1.024346 1.036209 1.053954 1.060912 1.068768 1.075563 1.102791 1.119455 1.129607 1.135847 1.143962 1.178150 1.198263 1.216147 1.232302 1.266222 1.292521 1.320652 1.330056 1.356853 1.373587 1.442357 1.474747 1.488069 1.493795 1.551416 1.628098 1.696771 1.751374 22.239940 22.384635 22.390864 22.412106 22.514783 22.537294 22.542407 22.546459 22.561781 22.584560 22.611845 22.657065 22.671364 22.683687 22.693707 22.752653 22.764122 31.336117 31.467641 31.497680 31.531081 41.440471 41.501933 41.542041 41.553734 29.116680 29.116774 29.116799 29.117227 22.046713 22.044963 22.045239 22.046219 15.959284 15.957306 15.955138 15.953852 15.953193 15.952432 15.955142 15.952437 15.953717 15.953594 15.957915 15.953574 15.954208 15.955949 15.955654 15.955551 15.954273 2.497643 2.342741 2.543197 2.818769 2.051232 2.040897 2.026109 1.652300 1.510510 1.863992 1.647172 1.625058 1.622962 1.681380 1.829789 1.810702 1.709731 1.603835 1.670942 1.719660 1.606464 1.509388 1.554212 1.449284 2.309919 1.535509 1.590888 1.339989 1.526193 1.456393 2.136311 1.652675 1.395857 1.316120 1.422603 1.738529 1.358593 1.424853 1.553910 1.720483 1.262880 1.728578 1.420588 1.361403 1.523429 1.449299 1.614489 1.067887 1.435420 1.354376 1.358653 1.604693 2.204339 1.691910 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 1.13250 0.85920 0.97119 0.87066 1.09237 1.08430 1.20668 0.27480 0.33937 0.42835 1.13251 0.85918 0.97241 0.86020 1.23034 1.07335 1.08112 0.42278 0.32686 0.30518 1.13277 0.85881 0.99223 0.92944 1.33643 0.91253 1.03539 0.43050 0.20368 0.36745 1.13277 0.85881 0.99236 0.92881 0.92943 1.31619 1.03899 0.21243 0.42074 0.36847 1.15925 0.83092 0.81929 0.78093 1.01497 1.04340 1.00930 0.24756 0.23102 0.20573 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0.90307 0.97345 0.74094 0.07456 0.15874 0.21160 1.17449 0.81433 0.79129 0.13546 0.83111 0.83666 0.81863 0.11066 0.09351 0.10521 1.17439 0.81396 0.75309 0.56891 0.85440 0.86891 0.88589 0.16092 0.20248 0.07541 1.17440 0.81398 0.75436 0.56733 0.84428 0.84119 0.92063 0.10223 0.14368 0.21426 1.17441 0.81413 0.75517 0.52825 0.84557 0.85264 0.90862 0.09969 0.08360 0.17112 1.17441 0.81412 0.75509 0.53401 0.85367 0.86733 0.88471 0.13581 0.19028 0.01789 1.17444 0.81413 0.75804 0.53986 0.85723 0.85022 0.88702 0.17885 0.11333 0.06055 1.17424 0.81442 0.73232 0.70314 0.86295 0.97024 0.85942 0.13516 0.21253 0.14409 0.50413 0.17130 0.51097 0.21243 0.50468 0.24733 0.51042 0.21041 0.50537 0.20015 0.51519 0.22792 0.51116 0.21465 0.46542 0.15946 0.51517 0.25050 0.51532 0.25204 0.51520 0.24995 0.50483 0.22316 0.51062 0.25518 0.51008 0.25211 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 O O O O N N N N 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 -0.259420 -0.263946 -0.199236 -0.199010 -0.342358 -0.035190 -0.392297 0.017575 0.243074 0.293165 -0.014884 -0.525547 -0.273279 -0.601874 0.200758 0.320378 0.408779 -0.402792 0.288644 -0.358364 -0.376331 -0.233193 -0.227326 -0.233670 -0.608510 0.324570 0.276593 0.247995 0.279168 0.294479 0.256885 0.274191 0.375121 0.234327 0.232648 0.234852 0.272017 0.234202 0.237806 0.00000 -9.94908551e-01 1.07006232e+00 -1.21163103e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5288 2.7198 -0.3080 3.7265 -133.6703 -161.5198 -140.1630 19.7105 2.5548 7.0072 11.4474 -16.4021 4.9547 19.7105 2.5548 7.0072 -68.9366 108.5816 14.4245 -24.1590 91.2311 61.7170 32.5931 9.7705 13.5755 -21.1175 -5461.2483 -4851.2029 -1206.9943 203.1840 -199.3235 458.8963 -75.6804 -40.8992 -59.2494 -1741.2179 -1156.1105 -938.4950 109.3184 -42.2355 -1.0148 0 -1174.5789828 3.024E-9 4.016E-5 8.5108474,-12.1945351,3.6836876,14.6542509,1.8994381,5.2096466 C01 [X(C17H14N4O4)] -0.9949086 1.0700623 -0.1211631 @ -0.000043409 0.000010586 0.000022388 0.000095598 -0.000016085 -0.000011549 -0.000013162 -0.000035733 0.000018512 0.000040695 0.000019312 0.000004076 -0.000070369 0.000051153 0.000047955 0.000007656 -0.000020621 -0.000026166 0.000100539 -0.000112646 0.000138212 0.000005327 -0.000000591 -0.000027485 0.000044628 -0.000006855 -0.000037192 0.000021785 -0.000014776 -0.000014907 -0.000078048 0.000050771 0.000091475 -0.000029973 -0.000011866 0.000009042 0.000029990 -0.000024731 0.000009298 0.000067512 0.000038996 0.000038325 0.000029734 -0.000036627 -0.000069381 0.000018517 -0.000006884 -0.000035847 0.000020252 0.000026968 0.000005229 -0.000055313 0.000014067 -0.000004528 -0.000050539 -0.000018043 -0.000000862 -0.000006012 -0.000027091 -0.000016371 0.000001742 -0.000000967 -0.000013374 -0.000000121 0.000007651 0.000010301 -0.000001616 0.000008625 -0.000002413 0.000003882 0.000003939 0.000003359 0.000056471 0.000100625 0.000075717 0.000012536 0.000012881 0.000006726 -0.000017324 -0.000003332 0.000003229 -0.000015859 -0.000027866 -0.000005188 -0.000004885 0.000002722 -0.000004901 0.000006603 -0.000007811 0.000000064 -0.000007352 -0.000009403 -0.000001175 -0.000005812 0.000003613 -0.000003681 -0.000025739 0.000067106 -0.000041308 0.000000605 -0.000001579 0.000004488 0.000000254 0.000009038 -0.000003462 0.000005651 0.000006105 0.000001899 0.000007288 -0.000051204 -0.000128947 -0.000117452 -0.000022366 0.000031744 -0.000034278 0.000022916 -0.000073303 324.20629999999977 AuxInfo=1/0/N:25,24,22,23,20,21,18,13,12,14,16,17,9,10,15,11,19,7,6,5,8,1,2,3,4/E:(3,4)(5,6)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,23.1,24.1,25.1/rA:39O1O1O1O1NN2NNC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s3s4;;s5s9;s6s9;s9;s10;s6;s1s5s14;s11;s8s12;s13s17;s2s5s7;s16;s16;s20;s21;s22s23;s7;s12;s13;s14;s14;s18;s20;s21;s7;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000033670 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H14N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.20629999999977 0 1 AuxInfo=1/0/N:25,24,22,23,20,21,18,13,12,14,16,17,9,10,15,11,19,7,6,5,8,1,2,3,4/E:(3,4)(5,6)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,23.1,24.1,25.1/rA:39O1O1O1O1NN2NNC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s3s4;;s5s9;s6s9;s9;s10;s6;s1s5s14;s11;s8s12;s13s17;s2s5s7;s16;s16;s20;s21;s22s23;s7;s12;s13;s14;s14;s18;s20;s21;s7;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22500.inp" -scrdir="/scratch/" chk=000033670-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 000033670 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 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000255 0.000067 0.048508 0.016801 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.269512e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2106.8018259186 278 656 278 88 88 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 39 39 39 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 0 324.20629999999977 AuxInfo=1/0/N:25,24,22,23,20,21,18,13,12,14,16,17,9,10,15,11,19,7,6,5,8,1,2,3,4/E:(3,4)(5,6)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,23.1,24.1,25.1/rA:39O1O1O1O1NN2NNC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s3s4;;s5s9;s6s9;s9;s10;s6;s1s5s14;s11;s8s12;s13s17;s2s5s7;s16;s16;s20;s21;s22s23;s7;s12;s13;s14;s14;s18;s20;s21;s7;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.206421 0.000000 8.585073 6.481531 0.000000 8.446730 6.957931 2.281824 0.000000 2.361506 2.379772 6.428747 6.449063 0.000000 3.354382 5.105231 7.129363 6.176902 3.027496 0.000000 2.620451 2.339158 8.344637 8.629349 2.409212 4.935986 0.000000 7.842080 6.068048 1.290918 1.290819 5.733184 6.037603 7.817269 0.000000 4.363511 3.847605 4.820191 4.189861 2.511864 2.472304 4.806192 3.794562 0.000000 3.659104 2.744421 5.021865 5.021833 1.447614 3.092873 3.700255 4.286663 1.428789 0.000000 4.134952 4.645729 6.140424 5.100344 2.990353 1.321177 5.079548 5.000695 1.498917 2.562976 0.000000 5.732494 4.719737 3.643003 2.772187 3.789116 3.606240 6.049418 2.488882 1.417875 2.447803 2.514601 0.000000 4.651019 2.817487 4.175149 4.798136 2.457695 4.449980 4.238735 3.774739 2.469498 1.419036 3.856050 2.822781 0.000000 2.442039 4.855402 7.139952 6.592484 2.492960 1.485172 4.378671 6.217034 2.823463 2.823467 2.408021 4.010778 4.008916 0.000000 1.266541 3.687795 7.384684 7.181667 1.418334 2.454357 2.864051 6.598655 3.122050 2.487509 3.042717 4.473834 3.599550 1.529630 0.000000 5.360799 5.519385 6.622324 5.192456 4.271226 2.412242 6.115063 5.393792 2.585853 3.807291 1.492212 3.086431 4.994977 3.782095 4.390732 0.000000 6.379344 4.741601 2.378127 2.381220 4.248775 4.797186 6.364619 1.484471 2.442900 2.802221 3.805276 1.404420 2.417440 4.889023 5.144284 4.460062 0.000000 5.947610 3.934816 2.774204 3.653826 3.755137 5.164108 5.607685 2.497608 2.858850 2.453858 4.355330 2.463204 1.401904 4.913523 4.815179 5.275283 1.412530 0.000000 2.955315 1.261077 7.015486 7.304561 1.493226 4.338287 1.365113 6.479474 3.648233 2.486791 4.188744 4.792525 2.981646 3.908916 2.572062 5.241181 5.040416 4.309814 0.000000 6.248958 5.433885 6.313043 4.893508 4.792838 3.682936 6.459276 5.135575 3.032213 4.173732 2.542155 3.184215 5.138730 4.926569 5.264031 1.421857 4.371435 5.238147 5.470225 0.000000 5.965978 6.793343 7.783446 6.132580 5.350624 2.846798 7.086866 6.515365 3.843006 5.049506 2.516702 4.295067 6.293489 4.318232 5.154283 1.421930 5.696313 6.579727 6.378998 2.451348 0.000000 7.480454 6.639522 7.235026 5.607073 6.153159 4.842565 7.658208 6.068111 4.430187 5.579626 3.833477 4.418586 6.500721 6.192649 6.571831 2.458339 5.539320 6.500543 6.736701 1.411831 2.826481 0.000000 7.245024 7.788975 8.541827 6.709217 6.594481 4.239930 8.193490 7.266719 5.015854 6.258009 3.813756 5.270189 7.442720 5.718443 6.482583 2.456073 6.629160 7.617735 7.491496 2.826313 1.408039 2.447887 0.000000 7.922408 7.727340 8.300012 6.477199 6.941234 5.069995 8.452143 7.073227 5.257323 6.484414 4.332521 5.324994 7.536155 6.528734 7.100489 2.840766 6.566043 7.587936 7.651850 2.448925 2.448729 1.413381 1.416649 0.000000 3.947848 2.871990 9.265811 9.701851 3.792283 6.312820 1.467992 8.841291 6.066131 4.951785 6.375039 7.232416 5.290925 5.837694 4.325132 7.269617 7.442494 6.594935 2.467272 7.433102 8.254553 8.527747 9.251930 9.380258 0.000000 6.461926 5.676682 3.964458 2.423848 4.691310 3.854851 6.951333 2.683435 2.187221 3.447704 2.729382 1.093002 3.915457 4.534186 5.218541 2.830085 2.162793 3.443478 5.732773 2.874985 3.842217 3.894561 4.648706 4.673685 8.140003 0.000000 4.634820 2.561197 4.837964 5.769697 2.652005 5.161964 3.861131 4.658375 3.452605 2.171860 4.731340 3.914358 1.091719 4.507003 3.800243 5.923987 3.412498 2.164185 2.760001 6.070693 7.208386 7.428033 8.379325 8.479765 4.764073 5.007089 0.000000 3.197109 5.017895 6.357396 5.937387 2.745389 2.172042 4.875502 5.503773 2.641999 2.621681 2.697433 3.560883 3.534671 1.111572 2.173488 4.129786 4.249761 4.263140 4.219215 5.189526 4.777217 6.504067 6.176777 6.925896 6.337500 4.141517 4.087941 0.000000 2.518876 5.752469 8.114310 7.520969 3.388793 2.111572 4.904887 7.197172 3.898178 3.893686 3.298950 5.030750 5.019726 1.099148 2.130174 4.519634 5.916040 5.935130 4.693311 5.775892 4.767832 6.953191 6.140134 7.112460 6.332239 5.464461 5.422799 1.804495 0.000000 6.794058 4.500351 2.435043 3.980611 4.641456 6.234669 6.264045 2.699422 3.951008 3.454050 5.446934 3.443775 2.185043 5.892448 5.726867 6.337691 2.172817 1.092459 5.011487 6.216932 7.643436 7.422831 8.647150 8.554579 7.121948 4.329528 2.522683 5.178730 6.877299 0.000000 6.171763 4.656989 5.618540 4.507190 4.394429 4.023003 6.004599 4.543775 2.715832 3.652616 2.769087 2.779943 4.422061 5.035520 5.143610 2.187187 3.733779 4.474302 4.899035 1.095318 3.447375 2.171930 3.921382 3.437527 6.899777 2.744923 5.318818 5.195145 6.002597 5.395837 0.000000 5.630860 7.133989 8.239164 6.649632 5.391505 2.515073 7.132820 6.984365 4.124791 5.231315 2.695955 4.710576 6.526209 3.888787 4.915738 2.167198 6.103106 6.909150 6.544412 3.434376 1.094175 3.920425 2.185641 3.448216 8.379720 4.338428 7.393817 4.402394 4.113881 7.982537 4.341080 0.000000 1.767167 3.228709 8.796759 8.947051 2.506154 4.594610 1.035045 8.196366 4.944310 3.937452 5.005277 6.275516 4.652993 3.902026 2.399600 6.109642 6.716974 6.044251 2.057821 6.666139 6.926662 7.870773 8.091981 8.518344 2.193830 7.127044 4.352804 4.514118 4.228358 6.764598 6.361700 6.819048 0.000000 8.250185 6.892273 7.314571 5.780130 6.758707 5.802560 8.130521 6.243829 5.078955 6.130527 4.713566 4.924727 6.896426 7.088662 7.339584 3.448300 5.858176 6.793718 7.170660 2.174025 3.921661 1.095214 3.441893 2.179280 8.869398 4.433020 7.789758 7.357591 7.907864 7.623293 2.494859 5.015546 8.459046 0.000000 7.874783 8.777667 9.490230 7.579446 7.466141 4.897561 9.016684 8.205003 5.969816 7.203202 4.687545 6.236562 8.421504 6.345585 7.202599 3.447099 7.606101 8.612288 8.401663 3.921727 2.172051 3.440651 1.095417 2.180907 10.083943 5.573507 9.350859 6.840643 6.609366 9.646533 5.016791 2.520487 8.829200 4.347697 0.000000 8.956780 8.679123 9.100817 7.212066 8.003324 6.139279 9.429496 7.898646 6.326890 7.549112 5.428114 6.317920 8.566552 7.606796 8.170279 3.936379 7.507516 8.564470 8.652995 3.441539 3.441075 2.179676 2.183180 1.095620 10.290766 5.610012 9.508939 8.012408 8.157028 9.497912 4.340920 4.356128 9.513018 2.511861 2.513788 0.000000 4.720140 2.411976 8.805036 9.367690 4.015695 6.688077 2.101624 8.467075 6.047150 4.925416 6.534277 7.070607 5.064380 6.312339 4.850955 7.349922 7.145213 6.253380 2.534713 7.316102 8.452109 8.380982 9.387988 9.361046 1.100692 7.994487 4.509611 6.706162 6.948277 6.687715 6.650776 8.703578 3.049426 8.599348 10.289412 10.244328 0.000000 4.299973 3.655122 9.835187 10.427654 4.437472 7.031371 2.122353 9.497962 6.835170 5.619397 7.197923 7.990752 5.820476 6.365059 4.836461 8.196878 8.106046 7.140236 3.212400 8.435014 9.162866 9.570726 10.217259 10.407943 1.104657 8.944076 5.138489 6.802722 6.756844 7.571929 7.898250 9.209071 2.578272 9.935580 11.027437 11.338021 1.796598 0.000000 4.251701 3.600187 10.047516 10.305680 4.386221 6.531060 2.127311 9.535149 6.551974 5.597972 6.644463 7.772961 6.117478 6.221759 4.757462 7.384132 8.129176 7.408354 3.172265 7.533398 8.254251 8.509513 9.154131 9.275327 1.105327 8.597873 5.709119 6.870607 6.640573 8.008895 7.094767 8.387194 2.593207 8.844417 9.930345 10.126569 1.794139 1.796870 0.000000 C17H14N4O4 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 0 324.20629999999977 AuxInfo=1/0/N:25,24,22,23,20,21,18,13,12,14,16,17,9,10,15,11,19,7,6,5,8,1,2,3,4/E:(3,4)(5,6)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1,23.1,24.1,25.1/rA:39O1O1O1O1NN2NNC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s3s4;;s5s9;s6s9;s9;s10;s6;s1s5s14;s11;s8s12;s13s17;s2s5s7;s16;s16;s20;s21;s22s23;s7;s12;s13;s14;s14;s18;s20;s21;s7;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2364775 0.1829241 0.1250026 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= 15931 NPrTT= 83188 LenC2= 13638 LenP2D= 43036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.73D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 39 MxSgA2= 39. 1 Closed 1 0 1 -1174.00373192962 -1173.15598446461 0.847747465009 -1173.84270201816 -0.686717553555 -1171.43647588123 2.406226136933 -1174.51524421782 -3.078768336591 -1174.45666880642 0.058575411401 -1174.51460607694 -0.057937270522 -1174.57421617102 -0.059610094083 -1174.57838484097 -0.004168669941 -1174.57894411950 -0.000559278532 -1174.57902274630 -0.000078626804 -1174.57903515279 -0.000012406491 -1174.57909039126 -0.000055238462 -1174.57908521973 0.000005171530 -1174.57909160680 -0.000006387073 -1174.57909113425 0.000000472553 -1174.57909169231 -0.000000558065 -1174.57909179469 -0.000000102383 -1174.57909179749 -0.000000002796 -1174.57909179772 -0.000000000233 -1174.57909179772 0.000000000005 -1174.57909179781 -0.000000000089 -1174.57909180 22 1.169171623562e+03 -6.953974706900e+03 2.503422165622e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115323. IVT= 254272 IEndB= 254272 NGot= 939524096 MDV= 187267454 LenX= 187267454 LenY= 187189729 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= 38781 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762872755. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 7.79D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 5.51D+02 7.90D+00. 117 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 1.40D+00 1.04D-01. 117 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.45D-03 3.13D-03. 103 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 3.51D-07 4.57D-05. 25 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 4.11D-11 7.57D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 7.58D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 599 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.257 -0.309 261.655 -21.804 19.812 169.531 580.553 -9.586 549.055 -83.288 102.614 348.500 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4810S Tue May 2 14:30:07 2017 -18.80990 -18.80972 -18.78843 -18.75660 -14.22075 -14.08912 -14.04010 -14.02352 -10.05302 -10.04951 -10.00043 -9.99042 -9.98044 -9.96583 -9.95821 -9.95560 -9.95329 -9.95063 -9.93884 -9.93472 -9.92415 -9.92322 -9.92114 -9.92025 -9.91827 -1.11935 -1.00705 -0.98022 -0.96416 -0.90512 -0.87451 -0.86207 -0.83097 -0.79257 -0.75796 -0.73738 -0.71537 -0.69038 -0.68421 -0.67468 -0.64904 -0.62533 -0.58844 -0.58558 -0.56712 -0.55833 -0.54512 -0.53227 -0.50778 -0.49970 -0.47987 -0.47853 -0.47574 -0.47207 -0.45830 -0.44411 -0.43791 -0.43588 -0.42744 -0.42095 -0.41342 -0.41030 -0.40732 -0.39609 -0.38809 -0.38749 -0.38139 -0.37458 -0.37074 -0.35962 -0.35841 -0.35341 -0.34970 -0.32260 -0.31510 -0.31040 -0.29669 -0.27922 -0.27079 -0.26629 -0.25723 -0.25425 -0.24742 -0.24203 -0.24045 -0.23400 -0.23076 -0.22541 -0.14906 -0.11109 -0.08504 -0.07648 -0.06661 -0.05029 -0.01571 -0.00699 0.04498 0.05371 0.06352 0.07671 0.08504 0.09119 0.09218 0.09382 0.09648 0.11091 0.11913 0.12176 0.12839 0.12910 0.13540 0.13676 0.13935 0.14418 0.14713 0.15635 0.15828 0.16167 0.16513 0.17049 0.18611 0.19347 0.19598 0.20023 0.20716 0.20914 0.21734 0.21947 0.22536 0.22966 0.24153 0.24649 0.25343 0.25719 0.25937 0.27336 0.27604 0.28271 0.29249 0.29858 0.30118 0.30569 0.31103 0.32136 0.32303 0.32966 0.33642 0.34346 0.34455 0.35008 0.35264 0.35314 0.36047 0.36770 0.37456 0.37771 0.37901 0.38386 0.38761 0.39355 0.39884 0.40507 0.40696 0.41423 0.42350 0.42700 0.43818 0.44399 0.44750 0.45701 0.46721 0.47330 0.49032 0.49267 0.50751 0.51481 0.51608 0.52742 0.53537 0.54035 0.55134 0.55517 0.56905 0.58040 0.58826 0.59373 0.60976 0.61392 0.61617 0.62192 0.62848 0.63772 0.64722 0.65411 0.66914 0.67103 0.68304 0.70021 0.70403 0.71546 0.72516 0.73204 0.73921 0.75739 0.78499 0.79704 0.81861 0.83394 0.84439 0.86970 0.87532 0.89524 0.89842 0.90335 0.91361 0.91527 0.92971 0.93940 0.95420 0.96240 0.98015 0.98277 1.00094 1.00975 1.02435 1.03621 1.05397 1.06091 1.06878 1.07558 1.10279 1.11946 1.12961 1.13583 1.14394 1.17815 1.19830 1.21616 1.23232 1.26623 1.29255 1.32065 1.33002 1.35680 1.37356 1.44236 1.47474 1.48807 1.49380 1.55144 1.62808 1.69676 1.75137 22.23994 22.38462 22.39086 22.41210 22.51478 22.53727 22.54240 22.54645 22.56178 22.58455 22.61184 22.65706 22.67136 22.68368 22.69370 22.75265 22.76412 31.33612 31.46763 31.49768 31.53107 41.44047 41.50193 41.54204 41.55373 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 O O O O N N N N 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 -0.259369 -0.263937 -0.199224 -0.199015 -0.342260 -0.035081 -0.392218 0.017556 0.242933 0.293080 -0.015045 -0.525419 -0.273182 -0.601882 0.200644 0.320465 0.408777 -0.402787 0.288461 -0.358393 -0.376333 -0.233265 -0.227322 -0.233658 -0.608510 0.324571 0.276570 0.248056 0.279166 0.294490 0.256875 0.274186 0.375144 0.234361 0.232659 0.234850 0.272016 0.234213 0.237826 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 O O N N N N C C C C C C C C C C C C C C C C C -0.259369 -0.263937 -0.199224 -0.199015 -0.342260 -0.035081 -0.017074 0.017556 0.242933 0.293080 -0.015045 -0.200848 0.003388 -0.074660 0.200644 0.320465 0.408777 -0.108296 0.288461 -0.101518 -0.102147 0.001096 0.005337 0.001193 0.135544 0.00000 1.09465425e+00 -9.66760514e-01 -1.30213909e-01 2.95256614e+02 -3.08789350e-01 2.61655083e+02 -2.18042278e+01 1.98123201e+01 1.69531012e+02 -0.0005 0.0001 0.0007 2.0660 5.4314 9.9011 31.4722 44.5578 51.8105 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.4624 44.5439 51.7786 52.4067 56.9250 62.6628 68.1822 90.5244 128.8555 149.5368 157.5277 174.6615 187.1528 222.8190 244.8006 263.1831 274.8795 307.6164 327.1571 350.9076 360.8244 404.1508 414.2764 418.8361 425.7250 453.5013 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