Gaussian 09 GINC-KIMIK2019 CBGUSER 000258221 EM64L-G09RevD.01 22-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 228.16199999999986 0 1 AuxInfo=1/0/N:18,17,16,13,14,11,12,5,6,7,8,15,9,10,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.1/rA:38OO1NNCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s9;s9;s11;s12;s13s14;s1;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30438.inp" -scrdir="/scratch/" chk=000258221.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258221 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 18 10 16 10 5 6 9 7 8 10 7 19 20 8 21 22 23 24 25 26 11 12 13 27 14 28 15 29 15 30 17 18 31 32 33 34 35 36 37 38 1.3849 1.4646 1.2156 1.4961 1.5044 1.4608 1.4924 1.4949 1.403 1.5382 1.1108 1.1159 1.5351 1.1141 1.1132 1.1153 1.1149 1.1154 1.1141 1.4055 1.4041 1.3941 1.0887 1.3958 1.0904 1.4055 1.0885 1.4033 1.0886 1.4942 1.5139 1.1046 1.1055 1.0976 1.0994 1.0996 1.0959 1.097 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 10 5 5 6 7 7 8 3 3 3 7 7 19 3 3 3 8 8 21 4 4 4 5 5 23 4 4 4 6 6 25 3 3 11 1 1 2 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 1 1 1 18 18 31 15 15 15 33 33 34 16 16 16 36 36 37 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 16 6 9 9 8 10 10 7 19 20 19 20 20 8 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 11 12 12 2 4 4 13 27 27 14 28 28 15 29 29 15 30 30 14 17 17 18 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 116.4608 112.6578 113.0419 110.4415 115.5099 116.6888 118.3079 114.0318 110.6077 105.5754 110.1419 110.0689 106.0228 111.6647 106.2126 112.5049 109.5254 109.7672 106.9671 111.0573 110.3972 106.8034 110.9456 110.9019 106.5631 110.3118 107.4856 110.9972 110.5157 110.5448 106.8885 123.883 116.0935 120.0212 123.5222 109.8164 126.4269 119.8331 120.2381 119.9288 119.8003 119.6711 120.5277 120.4553 119.7232 119.8214 120.4925 119.4951 120.0122 119.3968 119.8208 120.7825 110.0581 108.5639 100.348 112.6523 113.4084 111.0383 112.7842 111.3465 111.1945 106.9868 106.9867 107.2411 111.5378 111.7086 110.8744 107.9198 107.4366 107.1481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 16 16 10 10 10 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 12 12 3 3 11 11 9 9 27 27 9 9 28 28 11 11 29 29 12 12 30 30 13 13 13 14 14 14 1 1 1 31 31 31 32 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 10 10 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 4 18 31 32 7 19 20 7 19 20 8 21 22 8 21 22 11 12 11 12 5 23 24 5 23 24 6 25 26 6 25 26 1 2 1 2 4 23 24 4 23 24 4 23 24 4 25 26 4 25 26 4 25 26 13 27 13 27 14 28 14 28 15 29 15 29 15 30 15 30 14 17 14 17 13 17 13 17 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 2.3501 -172.402 -76.6047 47.115 163.6202 -26.1145 -150.8975 94.8381 99.9593 -24.8237 -139.0881 -31.9467 -151.2888 92.0042 -159.4085 81.2494 -35.4576 -50.5198 128.9261 76.73 -103.8242 -25.2602 -148.7542 95.7784 120.631 -2.863 -118.3304 -31.1689 -151.7269 91.7117 -176.483 62.9589 -53.6024 -162.9625 22.4755 -18.0511 167.3869 56.9479 -179.8727 -61.6482 -178.0212 -54.8417 63.3827 -61.4697 61.7098 179.9342 62.7381 -178.5378 -60.4066 -179.8993 -61.1752 56.956 -62.7406 55.9835 174.1147 179.0747 -0.9505 -0.3506 179.6243 -179.2962 0.3632 0.1725 179.8319 0.3062 -179.8029 -179.6687 0.2222 0.051 179.9045 -179.6054 0.248 -0.0836 179.9916 -179.9745 0.1007 -0.0961 179.8279 -179.9488 -0.0248 -178.1365 -57.8465 61.682 1.9397 122.2297 -118.2417 -172.0879 -51.2133 68.2237 66.605 -172.5204 -53.0833 -60.5917 60.2829 179.72 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9428 LenP2D= 30276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.78D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00155 0.00516 0.00582 0.00707 0.00719 0.00823 0.00842 0.01545 0.01582 0.01692 0.01907 0.01961 0.02009 0.02063 0.02086 0.02101 0.02108 0.02161 0.02249 0.02782 0.03610 0.04161 0.05169 0.05349 0.05422 0.05579 0.05651 0.05693 0.05845 0.05872 0.06040 0.07137 0.07185 0.07201 0.08129 0.08855 0.08992 0.09037 0.09094 0.09338 0.11165 0.11647 0.12593 0.13771 0.15447 0.15744 0.15999 0.16002 0.16007 0.16025 0.16026 0.16039 0.16120 0.16338 0.19927 0.20959 0.21874 0.22014 0.22245 0.22972 0.23605 0.23805 0.24306 0.24946 0.25050 0.25364 0.26658 0.27597 0.28864 0.30631 0.30853 0.31573 0.31884 0.31998 0.32063 0.32075 0.32198 0.32208 0.32360 0.32518 0.32638 0.32893 0.33106 0.33189 0.33500 0.33707 0.33737 0.33763 0.33948 0.34002 0.34175 0.34655 0.34893 0.34981 0.35030 0.38025 0.39269 0.40727 0.42182 0.42989 0.44208 0.45173 0.46183 0.47219 0.49466 0.51936 0.86226 RFO step: Lambda=-3.21646946D-08. 1 2 3 0.00102891 0.00000101 0.00000000 0.00000069 0.00000061 0.00000061 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.66706 2.81699 2.38655 2.79087 2.78383 2.65671 2.79210 2.79874 2.60359 2.90767 2.09245 2.10192 2.91074 2.08846 2.10319 2.08369 2.09498 2.08445 2.09446 2.70209 2.69874 2.66079 2.06827 2.66569 2.06845 2.68160 2.07472 2.67681 2.07391 2.87173 2.89371 2.08650 2.08321 2.08650 2.09145 2.09220 2.09047 2.08628 2.08427 2.00895 2.04773 2.11257 2.12188 2.05335 2.08021 2.14758 1.93043 1.91006 1.95055 1.88480 1.91179 1.87422 1.94481 1.90491 1.95337 1.87168 1.91479 1.87094 1.92787 1.88657 1.92630 1.93078 1.91387 1.87773 1.92662 1.90995 1.92258 1.91602 1.91383 1.87412 2.11226 2.12325 2.04767 2.16281 1.92972 2.19064 2.10959 2.09947 2.07374 2.10864 2.10315 2.07096 2.12949 2.07163 2.08200 2.13016 2.07133 2.08162 2.04075 2.11744 2.12499 1.93772 1.89606 1.80751 1.93926 1.95504 1.92340 1.94239 1.94834 1.94770 1.87752 1.87615 1.86782 1.91662 1.93610 1.92887 1.88883 1.88859 1.90374 -0.02181 3.12526 -1.48901 0.64846 2.69305 -0.39035 -2.46479 1.74466 2.70380 0.62937 -1.44436 -0.58203 -2.64581 1.56930 2.60726 0.54348 -1.52459 0.26006 -2.88210 -2.93100 0.21003 -0.60829 -2.72291 1.51109 2.46689 0.35227 -1.69691 -0.35533 -2.46590 1.76073 2.85543 0.74486 -1.31170 -3.10786 0.03932 -0.03645 3.11073 1.00420 3.09234 -1.12253 3.09388 -1.10117 0.96715 -1.15333 0.93480 3.00312 0.97519 3.08213 -1.14606 3.05882 -1.11742 0.93757 -1.19798 0.90896 2.96396 3.13934 0.02758 -0.00171 -3.11347 -3.13084 0.04309 0.01021 -3.09905 -0.00696 -3.13612 3.10523 -0.02393 -0.01051 -3.13863 3.09933 -0.02878 0.00687 -3.13327 3.13596 -0.00418 0.00182 -3.14123 3.12986 -0.01319 -3.10304 -1.00501 1.08429 0.04007 2.13810 -2.05578 -3.05812 -0.97103 1.14280 1.11284 -3.08325 -0.96943 -1.04683 1.04027 -3.12909 -0.00002 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00014 -0.00001 0.00006 0.00000 0.00004 0.00001 0.00001 0.00004 -0.00002 0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00006 -0.00003 0.00001 -0.00005 -0.00005 0.00001 -0.00001 0.00004 0.00016 -0.00001 0.00001 -0.00008 -0.00013 -0.00004 -0.00008 0.00012 0.00010 -0.00006 -0.00003 0.00003 0.00005 -0.00004 0.00006 -0.00007 -0.00003 -0.00002 -0.00004 0.00001 0.00020 -0.00012 -0.00004 -0.00002 -0.00002 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0.00001 -0.00002 0.00000 -0.00002 -0.00024 -0.00034 -0.00011 -0.00005 -0.00007 0.00082 0.00085 0.00082 -0.00069 -0.00066 -0.00069 -0.00069 -0.00056 -0.00054 0.00083 0.00096 0.00098 0.00068 0.00050 -0.00089 -0.00106 -0.00065 -0.00059 -0.00058 -0.00013 -0.00008 -0.00006 0.00075 0.00079 0.00076 0.00021 0.00025 0.00022 -0.00032 -0.00043 0.00023 0.00012 -0.00021 -0.00029 -0.00027 -0.00024 -0.00033 -0.00030 -0.00012 -0.00020 -0.00018 -0.00014 -0.00016 -0.00010 -0.00024 -0.00026 -0.00021 -0.00026 -0.00028 -0.00022 -0.00022 -0.00022 -0.00005 -0.00005 0.00019 0.00017 0.00002 0.00000 0.00004 0.00002 0.00005 0.00002 0.00003 -0.00003 0.00004 -0.00002 0.00000 0.00004 0.00003 0.00007 -0.00003 -0.00008 0.00003 -0.00002 -0.00061 -0.00060 -0.00060 -0.00056 -0.00055 -0.00055 0.00003 0.00002 0.00001 -0.00004 -0.00005 -0.00006 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00010 0.00009 -0.00007 0.00009 -0.00006 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00007 0.00000 0.00004 0.00000 0.00001 -0.00002 -0.00003 -0.00007 0.00000 0.00001 -0.00002 0.00001 -0.00003 -0.00005 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00003 0.00007 -0.00007 -0.00015 -0.00002 0.00008 -0.00006 0.00002 0.00015 -0.00010 0.00001 -0.00001 -0.00005 -0.00008 -0.00011 0.00017 0.00002 0.00005 -0.00006 0.00004 -0.00002 -0.00001 0.00005 -0.00003 -0.00003 0.00000 -0.00004 -0.00004 0.00016 -0.00009 0.00001 -0.00009 0.00000 0.00009 -0.00005 -0.00002 0.00007 -0.00002 -0.00016 0.00018 -0.00006 0.00005 0.00002 -0.00007 0.00012 -0.00005 -0.00004 0.00007 -0.00003 0.00009 -0.00010 0.00001 0.00002 0.00001 -0.00011 0.00004 -0.00003 0.00006 0.00005 -0.00002 -0.00001 -0.00004 0.00000 0.00001 0.00005 -0.00001 0.00002 -0.00003 0.00001 -0.00003 -0.00027 -0.00006 0.00011 0.00018 0.00019 0.00124 0.00113 0.00117 -0.00210 -0.00221 -0.00218 -0.00111 -0.00102 -0.00098 0.00225 0.00234 0.00238 0.00167 0.00152 -0.00181 -0.00196 -0.00082 -0.00089 -0.00084 -0.00089 -0.00096 -0.00091 0.00092 0.00075 0.00078 0.00099 0.00081 0.00085 -0.00013 0.00010 -0.00020 0.00002 -0.00032 -0.00028 -0.00031 -0.00012 -0.00009 -0.00011 -0.00019 -0.00016 -0.00018 -0.00002 0.00003 0.00009 -0.00019 -0.00013 -0.00008 -0.00022 -0.00016 -0.00011 -0.00031 -0.00044 -0.00017 -0.00030 0.00031 0.00024 0.00017 0.00010 0.00005 0.00002 0.00017 0.00015 -0.00005 -0.00005 0.00002 0.00002 0.00007 0.00001 0.00010 0.00003 -0.00007 -0.00001 -0.00007 -0.00001 -0.00081 -0.00083 -0.00084 -0.00087 -0.00089 -0.00090 0.00013 0.00012 0.00009 0.00008 0.00007 0.00004 0.00000 -0.00002 -0.00005 2.66704 2.81698 2.38654 2.79089 2.78373 2.65680 2.79203 2.79883 2.60353 2.90769 2.09247 2.10192 2.91072 2.08847 2.10326 2.08369 2.09501 2.08445 2.09447 2.70207 2.69871 2.66072 2.06827 2.66570 2.06843 2.68161 2.07470 2.67676 2.07389 2.87173 2.89368 2.08649 2.08321 2.08649 2.09146 2.09217 2.09046 2.08627 2.08425 2.00898 2.04779 2.11251 2.12173 2.05333 2.08029 2.14753 1.93045 1.91020 1.95045 1.88481 1.91178 1.87417 1.94473 1.90481 1.95354 1.87170 1.91485 1.87088 1.92790 1.88655 1.92629 1.93083 1.91383 1.87770 1.92662 1.90991 1.92253 1.91619 1.91374 1.87413 2.11217 2.12325 2.04776 2.16275 1.92970 2.19071 2.10958 2.09931 2.07392 2.10858 2.10319 2.07098 2.12942 2.07175 2.08195 2.13012 2.07140 2.08159 2.04085 2.11734 2.12500 1.93774 1.89606 1.80740 1.93930 1.95501 1.92346 1.94244 1.94832 1.94768 1.87749 1.87615 1.86783 1.91667 1.93610 1.92889 1.88880 1.88860 1.90371 -0.02209 3.12520 -1.48890 0.64864 2.69324 -0.38911 -2.46365 1.74583 2.70170 0.62716 -1.44654 -0.58315 -2.64683 1.56832 2.60951 0.54583 -1.52221 0.26172 -2.88059 -2.93282 0.20806 -0.60912 -2.72380 1.51025 2.46600 0.35131 -1.69782 -0.35441 -2.46515 1.76151 2.85642 0.74568 -1.31085 -3.10798 0.03941 -0.03665 3.11075 1.00389 3.09205 -1.12284 3.09376 -1.10126 0.96703 -1.15352 0.93465 3.00294 0.97517 3.08216 -1.14597 3.05863 -1.11756 0.93750 -1.19820 0.90880 2.96385 3.13903 0.02714 -0.00188 -3.11377 -3.13053 0.04333 0.01037 -3.09896 -0.00691 -3.13610 3.10541 -0.02378 -0.01057 -3.13867 3.09935 -0.02876 0.00694 -3.13327 3.13606 -0.00415 0.00175 -3.14123 3.12978 -0.01320 -3.10385 -1.00584 1.08346 0.03920 2.13721 -2.05668 -3.05799 -0.97091 1.14289 1.11292 -3.08319 -0.96939 -1.04683 1.04025 -3.12914 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000008 0.004671 0.001029 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.131289e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 18 10 16 10 5 6 9 7 8 10 7 19 20 8 21 22 23 24 25 26 11 12 13 27 14 28 15 29 15 30 17 18 31 32 33 34 35 36 37 38 1.4113 1.4907 1.2629 1.4769 1.4731 1.4059 1.4775 1.481 1.3778 1.5387 1.1073 1.1123 1.5403 1.1052 1.113 1.1026 1.1086 1.103 1.1083 1.4299 1.4281 1.408 1.0945 1.4106 1.0946 1.419 1.0979 1.4165 1.0975 1.5197 1.5313 1.1041 1.1024 1.1041 1.1067 1.1071 1.1062 1.104 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 10 5 5 6 7 7 8 3 3 3 7 7 19 3 3 3 8 8 21 4 4 4 5 5 23 4 4 4 6 6 25 3 3 11 1 1 2 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 1 1 1 18 18 31 15 15 15 33 33 34 16 16 16 36 36 37 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 16 6 9 9 8 10 10 7 19 20 19 20 20 8 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 11 12 12 2 4 4 13 27 27 14 28 28 15 29 29 15 30 30 14 17 17 18 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 115.1045 117.3262 121.0415 121.5747 117.6485 119.1874 123.0475 110.6055 109.4381 111.7584 107.9912 109.5377 107.3847 111.4293 109.1435 111.92 107.2394 109.7096 107.1967 110.4587 108.0923 110.3689 110.6254 109.6565 107.5859 110.3874 109.4318 110.1556 109.78 109.6543 107.3791 121.0239 121.6531 117.3231 123.9197 110.5648 125.5147 120.8709 120.2908 118.8168 120.8161 120.5013 118.6573 122.0108 118.6958 119.2896 122.0489 118.6784 119.2683 116.9265 121.3204 121.753 111.0231 108.6361 103.5626 111.1115 112.0154 110.2028 111.2905 111.6317 111.5948 107.5742 107.4956 107.018 109.8142 110.9306 110.5161 108.222 108.2084 109.076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 16 16 10 10 10 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 8 8 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 12 12 3 3 11 11 9 9 27 27 9 9 28 28 11 11 29 29 12 12 30 30 13 13 13 14 14 14 1 1 1 31 31 31 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 10 10 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 2 4 18 31 32 7 19 20 7 19 20 8 21 22 8 21 22 11 12 11 12 5 23 24 5 23 24 6 25 26 6 25 26 1 2 1 2 4 23 24 4 23 24 4 23 24 4 25 26 4 25 26 4 25 26 13 27 13 27 14 28 14 28 15 29 15 29 15 30 15 30 14 17 14 17 13 17 13 17 33 34 35 33 34 35 36 37 38 36 37 38 36 37 -1.2497 179.0641 -85.3139 37.1542 154.3004 -22.3657 -141.2218 99.9618 154.9166 36.0605 -82.7559 -33.3479 -151.5938 89.9142 149.3852 31.1394 -87.3526 14.9001 -165.1323 -167.934 12.0336 -34.8527 -156.0113 86.5791 141.3424 20.1839 -97.2257 -20.359 -141.2857 100.8821 163.6041 42.6774 -75.1548 -178.0671 2.2528 -2.0883 178.2316 57.5365 177.1779 -64.3164 177.2664 -63.0922 55.4135 -66.081 53.5604 172.0661 55.8742 176.593 -65.6645 175.2576 -64.0236 53.7189 -68.6392 52.0797 169.8222 179.8709 1.5802 -0.0981 -178.3887 -179.384 2.4687 0.5847 -177.5625 -0.3987 -179.6865 177.9167 -1.3711 -0.6025 -179.8301 177.5784 -1.6492 0.3936 -179.5234 179.6773 -0.2397 0.1043 -179.979 179.3275 -0.7559 -177.7912 -57.5827 62.1255 2.2958 122.5043 -117.7875 -175.2175 -55.6357 65.4776 63.7608 -176.6574 -55.5441 -59.979 59.6029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.16199999999986 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0.51572 0.27019 0.51385 0.26011 0.51091 0.25880 0.51073 0.25789 0.51142 0.27031 0.51125 0.26469 0.50731 0.22754 1.2208 -1.1230 -0.6731 1.7901 -94.2671 -107.9910 -108.2656 10.0987 1.2420 -1.0389 9.2408 -4.4831 -4.7577 10.0987 1.2420 -1.0389 2.3354 26.2337 -13.9905 30.1420 -24.1142 -23.4671 -9.0899 13.1703 -8.5310 -1.9094 -7810.7978 -684.7110 -404.2205 138.3260 116.7201 19.2110 -15.7342 42.7994 2.4630 -1608.9247 -1564.0709 -179.4451 -61.0841 32.4270 9.8074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:18,17,16,13,14,11,12,5,6,7,8,15,9,10,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.1/rA:38OO1NNCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s9;s9;s11;s12;s13s14;s1;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.361378 0.000000 4.965788 5.077411 0.000000 2.292641 2.348343 2.898774 0.000000 4.677414 4.188207 1.476865 2.477865 0.000000 4.168188 4.813321 1.473138 2.481001 2.519669 0.000000 3.680516 2.844385 2.479538 1.477513 1.538672 2.749886 0.000000 2.682774 3.697267 2.490117 1.481027 2.828309 1.540299 2.531279 0.000000 6.324906 6.455044 1.405871 4.303661 2.509762 2.513055 3.767420 3.759048 0.000000 1.411348 1.262908 4.264047 1.377761 3.668019 3.779501 2.463072 2.513399 5.665355 0.000000 7.249885 7.100276 2.468435 5.176095 2.922554 3.817961 4.401549 4.858201 1.429885 6.467852 0.000000 7.060850 7.474752 2.474510 5.207864 3.815842 2.938355 4.865965 4.385520 1.428112 6.575620 2.441044 0.000000 8.599203 8.506697 3.755102 6.553918 4.324868 4.974530 5.785377 6.128634 2.468441 7.861106 1.408028 2.808512 0.000000 8.442589 8.821103 3.760691 6.580634 4.968563 4.344312 6.145938 5.765233 2.468478 7.950858 2.807726 1.410623 2.416749 0.000000 9.166188 9.316096 4.299869 7.196476 5.214232 5.227346 6.572231 6.549890 2.894024 8.553665 2.472745 2.473248 1.419041 1.416505 0.000000 1.490687 2.765194 6.423779 3.654839 6.004834 5.655742 4.908310 4.171823 7.790835 2.449342 8.659987 8.551239 10.023648 9.931323 10.635357 0.000000 10.668994 10.825027 5.819487 8.715646 6.697313 6.713783 8.070312 8.044482 4.413662 10.071243 3.865847 3.870298 2.562220 2.565440 1.519654 12.137707 0.000000 2.490940 3.329671 6.986381 4.378824 6.413093 6.435529 5.512452 4.910752 8.301143 3.215791 8.988015 9.189157 10.340885 10.514030 11.073900 1.531287 12.550136 0.000000 5.655562 4.831938 2.120287 3.418193 1.107279 3.360395 2.155470 3.884459 2.667238 4.524418 2.679448 3.994749 3.981159 4.957522 4.992065 6.926967 6.400875 7.321341 0.000000 4.674132 4.261254 2.153183 2.780151 1.112290 3.135159 2.179315 3.096232 3.006323 3.765268 3.128538 4.367890 4.498398 5.425755 5.519547 5.916661 6.956651 6.061442 1.788641 0.000000 4.747279 5.744620 2.111713 3.412382 3.396938 1.105168 3.824368 2.145441 2.645293 4.620816 4.000162 2.624154 4.955025 3.939758 4.970018 6.214950 6.380720 6.957165 4.206434 3.844915 0.000000 4.461005 4.950143 2.152424 2.806786 3.061181 1.112958 2.944864 2.183460 3.045602 4.013010 4.385700 3.230395 5.468305 4.606727 5.599506 5.892924 7.048682 6.874900 3.702100 3.903937 1.785324 0.000000 3.899486 2.413742 3.436953 2.100174 2.186003 3.829302 1.102641 3.408560 4.637747 2.527445 5.031659 5.838837 6.409034 7.057657 7.340505 4.884576 8.808069 5.310729 2.517767 2.482822 4.883535 4.033926 0.000000 4.226289 3.330455 2.767921 2.133617 2.178103 2.895953 1.108615 3.023957 3.928242 3.044502 4.669876 4.841412 5.969066 6.107794 6.626394 5.424284 8.098681 6.239363 2.455504 3.093748 3.994374 2.665933 1.784238 0.000000 2.422218 3.955432 3.436685 2.120641 3.883466 2.176959 3.367318 1.103043 4.623042 2.721384 5.828966 5.008539 7.040003 6.384568 7.316371 3.823168 8.782308 4.785145 4.903741 4.191662 2.500866 2.465285 4.196953 3.663134 0.000000 2.892659 4.105855 2.792695 2.133794 3.083235 2.179298 3.131273 1.108341 3.901170 2.938532 4.837010 4.589896 6.069743 5.875145 6.549696 4.287533 8.007542 4.712083 4.185296 2.964278 2.433117 3.094668 3.854718 3.860342 1.781981 0.000000 7.065537 6.667182 2.719099 4.995546 2.590591 4.172516 4.097953 4.937655 2.195719 6.177388 1.094483 3.443291 2.160104 3.901507 3.449326 8.396511 4.721821 8.591667 2.204605 2.553337 4.543137 4.801614 4.514276 4.520046 5.993579 4.848525 0.000000 6.732372 7.365038 2.733616 5.061104 4.179995 2.615762 4.942284 4.090466 2.196455 6.385959 3.444831 1.094577 3.902115 2.160764 3.448109 8.212677 4.725675 8.988443 4.522105 4.822210 2.117127 2.693412 5.999269 4.811690 4.494933 4.432052 4.368955 0.000000 9.349357 9.101450 4.627912 7.297091 4.947691 5.936135 6.435913 6.990264 3.452612 8.550345 2.161584 3.906294 1.097895 3.417323 2.177943 10.731280 2.767164 10.940104 4.469476 4.982006 5.972858 6.458988 6.920611 6.673723 7.953990 6.865637 2.462856 4.999975 0.000000 9.091390 9.621762 4.635280 7.339552 5.931866 4.970655 7.006820 6.413610 3.451969 8.697642 3.905067 2.163364 3.417177 1.097467 2.175080 10.577935 2.773116 11.235189 5.964966 6.429053 4.416632 5.111055 7.969346 6.889970 6.892949 6.559244 4.998949 2.462371 4.333413 0.000000 2.119708 2.432166 6.771024 3.885545 6.224332 6.060486 4.941700 4.678913 8.170928 2.561532 9.020253 8.969713 10.408514 10.366768 11.056899 1.104127 12.573527 2.186753 7.036660 6.245037 6.747899 6.143582 4.779310 5.314647 4.369890 4.981829 8.717400 8.633676 11.100449 11.030333 0.000000 2.051378 3.760840 6.947350 4.317504 6.728594 5.992547 5.675782 4.538851 8.278135 3.280718 9.255600 8.888722 10.581382 10.265429 11.075643 1.102390 12.561720 2.196741 7.698500 6.690431 6.407513 6.176502 5.795341 6.108050 3.942464 4.657217 9.095363 8.435990 11.351153 10.820680 1.809710 0.000000 11.070611 11.374826 6.308963 9.185978 7.341705 7.010552 8.634535 8.401367 4.925619 10.554977 4.650891 4.080958 3.476552 2.672165 2.178744 12.553986 1.104129 13.052275 7.119836 7.678123 6.560218 7.255456 9.452347 8.587822 9.032153 8.412157 5.601909 4.737309 3.835846 2.418293 13.005498 12.897022 0.000000 11.253184 11.199441 6.313161 9.191995 7.039501 7.314912 8.393067 8.664933 4.931081 10.542079 4.221581 4.532381 2.880038 3.314579 2.185005 12.713886 1.106749 13.134370 6.575900 7.346326 7.112540 7.569552 9.057095 8.352422 9.445693 8.696409 4.958719 5.414167 2.810515 3.563829 13.076117 13.196426 1.783797 0.000000 11.030287 11.250057 6.306088 9.158491 7.124197 7.232212 8.570965 8.453365 4.926540 10.482578 4.237470 4.512690 2.909195 3.287749 2.184846 12.475042 1.107144 12.769470 6.879754 7.218846 6.845824 7.702017 9.265099 8.725044 9.219924 8.274796 4.973537 5.398006 2.861548 3.525505 12.975202 12.905474 1.783219 1.779860 0.000000 3.444443 4.129146 8.081427 5.421196 7.486573 7.499251 6.529024 5.971618 9.403519 4.188893 10.087934 10.280164 11.442757 11.610519 12.179920 2.171862 13.655685 1.106228 8.368367 7.135460 8.009249 7.890170 6.261097 7.206982 5.763463 5.793395 9.672982 10.052415 12.030424 12.318351 2.550372 2.538387 14.153805 14.239753 13.869014 0.000000 2.726449 4.021036 6.868245 4.545787 6.432882 6.306490 5.755537 4.782380 8.102504 3.624470 8.779889 8.939195 10.079954 10.216129 10.770996 2.184385 12.211300 1.104010 7.408751 5.975088 6.678550 6.881108 5.682272 6.568821 4.666268 4.361139 8.426015 8.752128 10.679840 10.914001 3.105300 2.551831 12.697018 12.862313 12.356714 1.790634 0.000000 2.797390 2.851836 6.737119 4.178096 5.957617 6.407457 5.078891 4.951489 8.041745 3.024412 8.587035 9.062318 9.953719 10.362432 10.802194 2.178342 12.274417 1.102948 6.772712 5.534716 7.040262 6.880083 4.691655 5.874329 5.054978 4.750340 8.076772 8.978727 10.471756 11.162504 2.507132 3.107533 12.854520 12.790678 12.483205 1.789620 1.797568 0.000000 1.5185697 0.1394981 0.1350176 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= 207 207 208 209 209 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9325 LenP2D= 29783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.20D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 208 208 208 208 208 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -804.019091421230 -804.033986115204 -0.014894693973 -804.249955217503 -0.215969102300 -804.213123714555 0.036831502948 -804.353399069314 -0.140275354759 -804.367264150405 -0.013865081091 -804.367779790401 -0.000515639996 -804.367905726716 -0.000125936315 -804.367913316833 -0.000007590117 -804.368084986838 -0.000171670005 -804.368084988345 -0.000000001507 -804.368085461309 -0.000000472964 -804.368085603029 -0.000000141720 -804.368085621556 -0.000000018527 -804.368085623111 -0.000000001554 -804.368085623222 -0.000000000112 -804.368085623235 -0.000000000013 -804.368085623 17 8.009134706804e+02 -4.480306748554e+03 1.572180483934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.80306488e-01 -4.41824024e-01 -2.64822584e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008179234 -0.014351961 -0.006647985 -0.021990396 0.055001382 0.029387099 0.003356124 0.014701109 -0.008001065 -0.005856029 -0.007435025 0.019873426 -0.006193025 -0.007431887 0.009839282 0.000605575 -0.011624211 0.002076479 0.000355616 0.012411356 -0.007893851 -0.004064923 -0.001971262 -0.008738842 -0.010454267 -0.016257400 0.008872987 0.035004551 -0.035417155 -0.031746823 -0.006652676 0.003355460 -0.001115575 -0.001790345 -0.003775149 -0.000212085 0.001233003 0.003363284 -0.000908528 0.004596469 -0.003469910 0.000105366 0.006547654 0.000200733 -0.000790114 -0.001324071 -0.004306626 -0.007511261 0.011710642 0.002404575 -0.001388446 -0.003782458 0.003582272 0.010448046 -0.000558224 -0.002810829 -0.005006854 -0.001580307 0.006986678 -0.001557870 -0.003810457 0.004473020 -0.002444262 -0.000289933 0.002314767 0.001122776 -0.000483121 -0.006575895 -0.005348292 -0.000300474 -0.001039625 0.005941221 0.005299843 -0.000046531 0.006518492 0.001922881 0.002356207 -0.001765543 -0.002872169 0.003209875 -0.001012637 -0.003328283 -0.001318262 0.001354261 0.002333808 0.004973920 -0.002000319 0.004672743 -0.002717214 0.000873448 -0.002903634 -0.000263754 0.000597047 -0.006874815 0.003460706 0.001798325 0.001215522 -0.003885831 0.001288053 0.001229477 0.002187577 -0.004125202 0.001906272 0.004148081 0.001800824 -0.006573929 -0.000359975 -0.001436219 0.001278432 -0.005781762 -0.001047645 0.000235689 0.001709263 -0.001197713 0.055001382 0.009919960 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -804.396111070867 -804.396131972334 -0.000020901467 -804.396131980555 -0.000000008221 -804.396132042906 -0.000000062351 -804.396132059200 -0.000000016293 -804.396132060595 -0.000000001395 -804.396132060790 -0.000000000196 -804.396132060794 -0.000000000004 -804.396132061 8 8.003829726282e+02 -4.436907419209e+03 1.550625559621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.792780 -18.736401 -14.035187 -14.016390 -10.034379 -9.950784 -9.943550 -9.943462 -9.942242 -9.941328 -9.939051 -9.896460 -9.893332 -9.893141 -9.892096 -9.891707 -9.888364 -9.882885 -0.997584 -0.916100 -0.884074 -0.849503 -0.761786 -0.718025 -0.705971 -0.687676 -0.664604 -0.656316 -0.615547 -0.605686 -0.578849 -0.544632 -0.536167 -0.521739 -0.489876 -0.482127 -0.466386 -0.460161 -0.443010 -0.413463 -0.408069 -0.404363 -0.395775 -0.389519 -0.385321 -0.379263 -0.375220 -0.368823 -0.361230 -0.357070 -0.349206 -0.345097 -0.343181 -0.332051 -0.330661 -0.326418 -0.319111 -0.307257 -0.302899 -0.288941 -0.284315 -0.242035 -0.237770 -0.221066 -0.214727 -0.204931 -0.156871 -0.028312 -0.009371 -0.000707 0.049747 0.060371 0.081730 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79278 -18.73640 -14.03519 -14.01639 -10.03438 -9.95078 -9.94355 -9.94346 -9.94224 -9.94133 -9.93905 -9.89646 -9.89333 -9.89314 -9.89210 -9.89171 -9.88836 -9.88289 -0.99758 -0.91610 -0.88407 -0.84950 -0.76179 -0.71802 -0.70597 -0.68768 -0.66460 -0.65632 -0.61555 -0.60569 -0.57885 -0.54463 -0.53617 -0.52174 -0.48988 -0.48213 -0.46639 -0.46016 -0.44301 -0.41346 -0.40807 -0.40436 -0.39578 -0.38952 -0.38532 -0.37926 -0.37522 -0.36882 -0.36123 -0.35707 -0.34921 -0.34510 -0.34318 -0.33205 -0.33066 -0.32642 -0.31911 -0.30726 -0.30290 -0.28894 -0.28432 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13237 0.85934 0.94583 0.90252 1.02793 1.10996 1.28321 0.24331 0.31782 0.48878 1.13251 0.85921 0.96981 0.85939 1.21042 1.08676 1.08842 0.38830 0.29631 0.41849 1.15905 0.83122 0.80352 0.71013 0.94144 0.99980 1.16107 0.10741 0.13677 0.32647 1.15913 0.83117 0.81698 0.67257 0.94486 0.94677 1.20496 0.08041 0.07241 0.42202 1.17429 0.81424 0.73060 0.64493 0.87565 0.84836 0.91837 0.07862 0.12008 0.17538 1.17428 0.81422 0.72870 0.65668 0.86757 0.87264 0.90574 0.07507 0.13884 0.17335 1.17429 0.81420 0.72975 0.65923 0.86875 0.83212 0.94407 0.07760 0.10632 0.20085 1.17430 0.81422 0.73245 0.63941 0.86852 0.81471 0.95626 0.06201 0.09207 0.21037 1.17440 0.81412 0.76579 0.30632 0.82583 0.88198 0.86329 -0.08481 0.00480 0.01681 1.17449 0.81439 0.79700 0.13647 0.86199 0.82252 0.79296 0.05814 0.06642 0.16101 1.17432 0.81412 0.74551 0.53369 0.92114 0.86652 0.84703 0.04813 0.21506 0.20021 1.17431 0.81413 0.74531 0.52955 0.91421 0.86427 0.85631 0.06596 0.19668 0.20565 1.17440 0.81402 0.74970 0.56360 0.91673 0.85092 0.84096 0.08235 0.17501 0.20251 1.17441 0.81402 0.75145 0.55500 0.91686 0.84996 0.83851 0.13983 0.20365 0.19273 1.17438 0.81411 0.75315 0.38245 0.89002 0.85106 0.84421 -0.11729 -0.03992 -0.00383 1.17445 0.81420 0.75108 0.59727 0.66139 0.98371 0.92572 0.05892 0.17591 0.10404 1.17420 0.81433 0.72314 0.72843 0.87461 0.92652 0.92586 0.15518 0.24650 0.24440 1.17424 0.81440 0.72823 0.67206 0.91808 0.93751 0.86100 0.20740 0.23678 0.11554 0.51251 0.25878 0.51301 0.26885 0.51300 0.25627 0.51312 0.27101 0.50696 0.22787 0.51314 0.25978 0.51048 0.24398 0.51245 0.25692 0.51890 0.24843 0.51859 0.25592 0.51680 0.26113 0.51737 0.26010 0.51024 0.25506 0.51654 0.26749 0.51169 0.26793 0.50892 0.26622 0.50864 0.26536 0.50732 0.27881 0.50894 0.26889 0.50790 0.24063 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 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.311071 -0.309634 -0.176881 -0.151263 -0.380528 -0.407082 -0.407167 -0.364328 0.431447 0.314598 -0.365727 -0.366381 -0.370192 -0.436422 0.451666 -0.246680 -0.813154 -0.665242 0.228715 0.218143 0.230733 0.215866 0.265173 0.227075 0.245541 0.230627 0.232678 0.225485 0.222067 0.222528 0.234700 0.215964 0.220376 0.224859 0.226001 0.213876 0.222167 0.251466 0.00000 1.41610296e-02 -6.67040373e-01 2.68715505e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0360 -1.6954 0.0683 1.6972 -107.1950 -106.8077 -106.2741 10.6958 -1.3425 5.1695 -0.4361 -0.0488 0.4848 10.6958 -1.3425 5.1695 -6.6510 22.6823 5.1791 16.9757 -55.3932 22.2194 -1.2533 8.0981 0.4687 11.8010 -8646.9610 -703.2196 -462.7806 217.6302 -5.3469 -57.7534 -35.6301 33.9644 -45.4195 -1745.2522 -1645.6015 -181.6619 49.4327 -1.6572 -28.9911 0 -804.3961321 7.802E-9 1.429E-5 -0.3242222,-0.0362512,0.3604734,7.952034,-0.998151,3.8433971 C01 [X(C14H20N2O2)] 0.014161 -0.6670404 0.0268716 @ -0.000010327 0.000007614 -0.000013428 0.000001047 -0.000021617 -0.000004239 -0.000045814 -0.000056414 0.000047321 -0.000037427 0.000032103 0.000028902 0.000005327 0.000010327 -0.000021588 0.000016373 0.000030772 -0.000010955 0.000006664 -0.000025686 0.000019207 0.000020031 -0.000024540 -0.000024029 0.000038294 -0.000002679 -0.000008675 0.000006943 0.000006049 0.000016574 0.000018635 0.000001485 0.000006844 -0.000023877 0.000002690 -0.000001718 -0.000015910 0.000009610 0.000011923 0.000011592 0.000002645 -0.000001000 -0.000015025 -0.000017844 -0.000019143 0.000002066 0.000015682 0.000013775 -0.000005915 -0.000002447 0.000005383 0.000003625 -0.000000814 -0.000013340 0.000005934 0.000013374 0.000006588 0.000004747 -0.000005167 0.000007340 0.000008896 -0.000000029 -0.000000126 -0.000001296 -0.000000801 -0.000008600 0.000001158 0.000005308 0.000001234 0.000002915 0.000011523 -0.000008121 -0.000008853 0.000007361 0.000001177 0.000005523 0.000001827 0.000000565 -0.000010029 0.000001194 -0.000013765 0.000000090 0.000008997 -0.000007620 0.000004128 -0.000010036 -0.000003675 -0.000000991 0.000006950 -0.000002700 0.000001925 0.000003128 -0.000000255 0.000008692 0.000000255 0.000000897 0.000000919 -0.000000413 -0.000000972 0.000000130 -0.000003085 -0.000008538 -0.000004380 0.000000909 -0.000008522 0.000002442 -0.000002720 0.000004909 -0.000000177 0.000000515 0.000001011 0.000001926 -0.000006025 0.000007361 228.16199999999986 AuxInfo=1/0/N:18,17,16,13,14,11,12,5,6,7,8,15,9,10,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.1/rA:38OO1NNCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s9;s9;s11;s12;s13s14;s1;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000258221 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:18,17,16,13,14,11,12,5,6,7,8,15,9,10,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.1/rA:38OO1NNCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s9;s9;s11;s12;s13s14;s1;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4612.inp" -scrdir="/scratch/" chk=000258221-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 000258221 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000163 0.000046 0.142630 0.028096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.137736e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1281.5027411302 220 512 220 67 67 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 38 38 38 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 0 228.16199999999986 AuxInfo=1/0/N:18,17,16,13,14,11,12,5,6,7,8,15,9,10,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.1/rA:38OO1NNCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s9;s9;s11;s12;s13s14;s1;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.361378 0.000000 4.965788 5.077412 0.000000 2.292641 2.348344 2.898774 0.000000 4.677414 4.188208 1.476865 2.477866 0.000000 4.168188 4.813321 1.473137 2.481000 2.519669 0.000000 3.680515 2.844385 2.479538 1.477513 1.538673 2.749885 0.000000 2.682773 3.697267 2.490117 1.481026 2.828310 1.540299 2.531278 0.000000 6.324906 6.455044 1.405871 4.303660 2.509762 2.513055 3.767420 3.759048 0.000000 1.411348 1.262908 4.264048 1.377762 3.668020 3.779500 2.463072 2.513399 5.665355 0.000000 7.249885 7.100277 2.468435 5.176095 2.922554 3.817962 4.401549 4.858202 1.429884 6.467852 0.000000 7.060850 7.474752 2.474510 5.207864 3.815842 2.938356 4.865965 4.385521 1.428113 6.575620 2.441044 0.000000 8.599202 8.506697 3.755101 6.553917 4.324867 4.974530 5.785377 6.128633 2.468440 7.861106 1.408027 2.808511 0.000000 8.442589 8.821103 3.760691 6.580634 4.968563 4.344313 6.145938 5.765233 2.468478 7.950858 2.807726 1.410622 2.416749 0.000000 9.166188 9.316097 4.299870 7.196476 5.214232 5.227347 6.572232 6.549891 2.894025 8.553666 2.472745 2.473248 1.419041 1.416505 0.000000 1.490687 2.765194 6.423779 3.654840 6.004834 5.655742 4.908310 4.171823 7.790835 2.449343 8.659987 8.551240 10.023648 9.931323 10.635358 0.000000 10.668994 10.825028 5.819487 8.715646 6.697314 6.713784 8.070313 8.044483 4.413663 10.071244 3.865847 3.870298 2.562221 2.565440 1.519653 12.137707 0.000000 2.490940 3.329671 6.986382 4.378824 6.413094 6.435529 5.512452 4.910752 8.301143 3.215791 8.988016 9.189157 10.340885 10.514030 11.073901 1.531287 12.550136 0.000000 5.655562 4.831938 2.120287 3.418192 1.107278 3.360395 2.155470 3.884459 2.667237 4.524418 2.679448 3.994750 3.981159 4.957523 4.992066 6.926967 6.400876 7.321340 0.000000 4.674131 4.261254 2.153183 2.780151 1.112290 3.135159 2.179315 3.096231 3.006323 3.765268 3.128539 4.367890 4.498398 5.425756 5.519548 5.916661 6.956652 6.061442 1.788641 0.000000 4.747279 5.744620 2.111712 3.412382 3.396939 1.105168 3.824368 2.145441 2.645293 4.620816 4.000162 2.624154 4.955025 3.939758 4.970018 6.214950 6.380720 6.957166 4.206434 3.844915 0.000000 4.461005 4.950143 2.152424 2.806786 3.061181 1.112958 2.944864 2.183461 3.045602 4.013011 4.385700 3.230395 5.468304 4.606727 5.599506 5.892924 7.048682 6.874901 3.702100 3.903937 1.785324 0.000000 3.899486 2.413742 3.436953 2.100175 2.186003 3.829301 1.102641 3.408560 4.637747 2.527445 5.031659 5.838837 6.409033 7.057657 7.340506 4.884577 8.808069 5.310729 2.517767 2.482822 4.883535 4.033926 0.000000 4.226288 3.330455 2.767921 2.133617 2.178103 2.895953 1.108614 3.023957 3.928242 3.044502 4.669876 4.841412 5.969066 6.107794 6.626395 5.424284 8.098681 6.239362 2.455504 3.093748 3.994374 2.665934 1.784238 0.000000 2.422218 3.955433 3.436685 2.120641 3.883466 2.176959 3.367317 1.103043 4.623042 2.721384 5.828966 5.008539 7.040002 6.384568 7.316371 3.823169 8.782308 4.785145 4.903741 4.191662 2.500866 2.465286 4.196953 3.663133 0.000000 2.892659 4.105856 2.792694 2.133794 3.083235 2.179297 3.131273 1.108341 3.901169 2.938532 4.837010 4.589896 6.069742 5.875144 6.549696 4.287533 8.007541 4.712084 4.185295 2.964277 2.433116 3.094668 3.854718 3.860341 1.781981 0.000000 7.065537 6.667183 2.719099 4.995546 2.590590 4.172516 4.097953 4.937655 2.195719 6.177388 1.094483 3.443291 2.160104 3.901508 3.449327 8.396511 4.721822 8.591667 2.204605 2.553337 4.543137 4.801614 4.514275 4.520045 5.993579 4.848525 0.000000 6.732372 7.365038 2.733615 5.061104 4.179995 2.615762 4.942284 4.090467 2.196456 6.385959 3.444831 1.094578 3.902115 2.160764 3.448110 8.212677 4.725675 8.988443 4.522105 4.822210 2.117126 2.693411 5.999269 4.811689 4.494933 4.432052 4.368955 0.000000 9.349357 9.101451 4.627913 7.297091 4.947691 5.936135 6.435914 6.990264 3.452612 8.550345 2.161584 3.906294 1.097896 3.417324 2.177943 10.731280 2.767164 10.940104 4.469476 4.982007 5.972858 6.458988 6.920611 6.673723 7.953990 6.865637 2.462856 4.999975 0.000000 9.091390 9.621761 4.635279 7.339552 5.931866 4.970655 7.006820 6.413610 3.451969 8.697642 3.905066 2.163363 3.417176 1.097466 2.175080 10.577934 2.773115 11.235189 5.964966 6.429053 4.416631 5.111054 7.969345 6.889970 6.892949 6.559243 4.998949 2.462371 4.333413 0.000000 2.119708 2.432166 6.771024 3.885545 6.224332 6.060485 4.941700 4.678912 8.170928 2.561531 9.020254 8.969713 10.408513 10.366768 11.056900 1.104127 12.573527 2.186753 7.036660 6.245037 6.747898 6.143582 4.779310 5.314646 4.369890 4.981829 8.717400 8.633675 11.100450 11.030332 0.000000 2.051378 3.760840 6.947350 4.317504 6.728594 5.992546 5.675782 4.538851 8.278135 3.280718 9.255601 8.888722 10.581382 10.265429 11.075644 1.102389 12.561720 2.196741 7.698499 6.690431 6.407513 6.176502 5.795341 6.108050 3.942464 4.657217 9.095363 8.435990 11.351153 10.820680 1.809709 0.000000 11.070611 11.374826 6.308963 9.185978 7.341705 7.010553 8.634535 8.401367 4.925619 10.554978 4.650891 4.080958 3.476552 2.672165 2.178743 12.553986 1.104129 13.052275 7.119837 7.678124 6.560218 7.255456 9.452348 8.587822 9.032153 8.412157 5.601910 4.737309 3.835847 2.418293 13.005498 12.897022 0.000000 11.253185 11.199442 6.313161 9.191995 7.039501 7.314912 8.393068 8.664934 4.931081 10.542080 4.221581 4.532381 2.880038 3.314579 2.185005 12.713886 1.106749 13.134371 6.575901 7.346326 7.112540 7.569552 9.057095 8.352422 9.445693 8.696409 4.958720 5.414168 2.810515 3.563830 13.076117 13.196427 1.783797 0.000000 11.030287 11.250058 6.306088 9.158492 7.124197 7.232213 8.570965 8.453366 4.926540 10.482578 4.237470 4.512690 2.909196 3.287749 2.184846 12.475042 1.107144 12.769471 6.879755 7.218847 6.845825 7.702017 9.265099 8.725045 9.219924 8.274796 4.973537 5.398006 2.861548 3.525506 12.975202 12.905474 1.783220 1.779860 0.000000 3.444443 4.129146 8.081427 5.421196 7.486573 7.499251 6.529024 5.971618 9.403519 4.188893 10.087934 10.280165 11.442756 11.610519 12.179921 2.171862 13.655685 1.106228 8.368367 7.135459 8.009249 7.890170 6.261097 7.206982 5.763463 5.793396 9.672982 10.052415 12.030424 12.318350 2.550372 2.538387 14.153805 14.239753 13.869014 0.000000 2.726449 4.021036 6.868246 4.545787 6.432883 6.306490 5.755537 4.782380 8.102505 3.624470 8.779889 8.939195 10.079954 10.216130 10.770997 2.184384 12.211300 1.104010 7.408751 5.975087 6.678550 6.881109 5.682272 6.568821 4.666269 4.361140 8.426015 8.752129 10.679840 10.914001 3.105300 2.551831 12.697019 12.862314 12.356715 1.790634 0.000000 2.797390 2.851836 6.737119 4.178095 5.957617 6.407457 5.078890 4.951488 8.041745 3.024412 8.587035 9.062318 9.953718 10.362432 10.802193 2.178342 12.274417 1.102948 6.772712 5.534715 7.040261 6.880083 4.691654 5.874328 5.054978 4.750340 8.076771 8.978727 10.471756 11.162503 2.507132 3.107533 12.854520 12.790678 12.483204 1.789620 1.797568 0.000000 C14H20N2O2 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 0 228.16199999999986 AuxInfo=1/0/N:18,17,16,13,14,11,12,5,6,7,8,15,9,10,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.1/rA:38OO1NNCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s3;s1s2s4;s9;s9;s11;s12;s13s14;s1;s15;s16;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5185698 0.1394981 0.1350176 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= 11026 NPrTT= 55716 LenC2= 9325 LenP2D= 29783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.20D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 210 210 210 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -804.040934355804 -803.992835530455 0.048098825349 -804.253731040967 -0.260895510512 -804.223458889743 0.030272151223 -804.359386775763 -0.135927886019 -804.395301326149 -0.035914550386 -804.395841838453 -0.000540512305 -804.396160861651 -0.000319023197 -804.396167940625 -0.000007078974 -804.396052753486 0.000115187139 -804.396052310730 0.000000442757 -804.396053303986 -0.000000993256 -804.396053356909 -0.000000052923 -804.396053378590 -0.000000021681 -804.396053380084 -0.000000001495 -804.396053380139 -0.000000000055 -804.396053380159 -0.000000000020 -804.396053380149 0.000000000010 -804.396053380 18 8.003833963090e+02 -4.436907928628e+03 1.550625737809e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908287. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 4.02D+02 1.37D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.27D+02 2.43D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 4.22D-01 7.89D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.43D-04 9.95D-04. 67 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 9.31D-09 8.25D-06. 4 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 7.22D-13 8.49D-08. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 4.40D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 529 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.046 -2.652 152.092 6.541 9.114 113.483 397.072 -16.144 300.083 20.288 26.195 188.926 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2540S 2018-02-22T09:22:52.000+01:00 -18.79278 -18.73640 -14.03517 -14.01639 -10.03438 -9.95078 -9.94355 -9.94347 -9.94223 -9.94132 -9.93905 -9.89646 -9.89333 -9.89314 -9.89209 -9.89170 -9.88836 -9.88288 -0.99758 -0.91610 -0.88407 -0.84950 -0.76178 -0.71803 -0.70597 -0.68767 -0.66460 -0.65631 -0.61555 -0.60569 -0.57885 -0.54463 -0.53617 -0.52173 -0.48987 -0.48212 -0.46639 -0.46016 -0.44301 -0.41346 -0.40807 -0.40436 -0.39577 -0.38952 -0.38532 -0.37926 -0.37522 -0.36883 -0.36123 -0.35707 -0.34921 -0.34510 -0.34318 -0.33205 -0.33066 -0.32642 -0.31911 -0.30725 -0.30290 -0.28894 -0.28431 -0.24203 -0.23777 -0.22107 -0.21473 -0.20493 -0.15687 -0.02831 -0.00937 -0.00070 0.04976 0.06037 0.08174 0.09148 0.09791 0.10165 0.10612 0.10708 0.11019 0.11362 0.11790 0.12255 0.12425 0.13865 0.13949 0.14944 0.15463 0.15650 0.16175 0.16268 0.16913 0.16984 0.17649 0.18205 0.19052 0.19093 0.19617 0.20030 0.20216 0.20876 0.21472 0.22242 0.23979 0.24401 0.25165 0.25396 0.25777 0.26535 0.26845 0.27259 0.28382 0.29505 0.29933 0.30218 0.30784 0.31575 0.32252 0.32843 0.33425 0.34142 0.35527 0.35680 0.36638 0.36835 0.37888 0.39202 0.39446 0.40287 0.40612 0.41625 0.42147 0.42607 0.42997 0.43511 0.44081 0.44719 0.45511 0.46790 0.47621 0.47812 0.51136 0.51735 0.51877 0.53526 0.54756 0.58560 0.61156 0.63899 0.64163 0.65428 0.65723 0.66624 0.67558 0.74767 0.75633 0.77799 0.78804 0.79243 0.80510 0.80761 0.82070 0.83510 0.87044 0.88246 0.88454 0.89922 0.90399 0.93204 0.95120 0.95731 0.97576 0.98546 0.99785 0.99920 1.02329 1.04117 1.04606 1.05311 1.06704 1.07416 1.08487 1.09514 1.10456 1.11611 1.11940 1.12357 1.14154 1.14996 1.19873 1.23274 1.26705 1.27837 1.28544 1.29912 1.33676 1.35522 1.37118 1.47541 1.54382 1.62928 1.68670 1.74087 22.30948 22.36822 22.48949 22.50026 22.56189 22.56830 22.58604 22.60390 22.61878 22.62485 22.64263 22.67093 22.72608 22.79737 31.50603 31.56872 41.52447 41.56289 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 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.311099 -0.309614 -0.176600 -0.151204 -0.380537 -0.407316 -0.407156 -0.364328 0.431345 0.314633 -0.365766 -0.366270 -0.370245 -0.436447 0.451708 -0.246620 -0.813145 -0.665225 0.228700 0.218115 0.230755 0.215885 0.265173 0.227037 0.245551 0.230620 0.232679 0.225439 0.222062 0.222546 0.234688 0.215943 0.220378 0.224845 0.225992 0.213867 0.222158 0.251452 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 O O N N C C C C C C C C C C C C C C -0.311099 -0.309614 -0.176600 -0.151204 0.066278 0.039324 0.085055 0.111843 0.431345 0.314633 -0.133087 -0.140830 -0.148182 -0.213901 0.451708 0.204011 -0.141929 0.022251 0.00000 5.06245826e-04 -6.21966790e-01 2.43126930e-01 2.70045672e+02 -2.65188645e+00 1.52091531e+02 6.54133824e+00 9.11434220e+00 1.13482974e+02 -13.4252 -9.7133 -2.9361 -0.0007 -0.0006 -0.0004 8.3899 14.6495 37.7742 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.3203 13.9821 37.6220 50.6996 69.8888 87.8068 104.1104 120.0857 130.0468 169.0039 185.7436 206.9901 234.8215 267.0747 297.7676 306.8288 321.5845 339.6347 370.5135 413.5569 429.9437 444.6511 487.4642 508.2080 517.4633 553.8044 623.1255 637.4308 674.2849 694.6904 711.3445 735.4654 788.8255 802.0497 806.8736 810.7816 836.9348 862.2523 920.9466 923.3726 950.0836 959.5456 979.4945 984.8453 1001.2701 1019.1578 1045.5392 1045.6268 1073.0742 1078.6099 1084.0331 1095.3335 1133.6460 1153.9636 1183.1980 1201.3810 1202.3819 1205.3867 1230.0934 1240.2206 1254.5096 1282.1372 1284.0589 1320.8808 1333.9454 1339.8847 1355.4153 1358.7544 1365.3252 1379.8357 1379.9510 1386.8438 1390.9241 1397.4723 1425.8582 1456.8943 1463.0917 1470.0278 1477.2880 1477.7289 1479.1779 1484.7994 1488.7730 1493.9854 1523.4235 1570.1143 1635.4875 1641.6644 2921.5303 2930.3395 2968.9155 2976.8798 2980.6498 2990.2982 3011.7791 3026.8819 3036.0754 3044.0590 3068.2384 3076.4324 3079.4437 3084.5468 3089.7094 3111.8153 3115.8895 3116.2566 3150.4317 3155.4779 1.1704 2.7898 4.0624 2.8614 4.6123 3.2801 3.7068 3.9607 3.7324 2.7958 3.4120 3.3008 1.5254 1.8857 2.4991 2.9181 2.9893 3.3758 4.0110 2.9598 3.7726 3.4751 3.2007 3.5169 2.9376 3.6782 2.5904 6.8213 3.0378 11.2325 2.8284 3.2780 4.1502 1.6803 1.3206 1.3566 3.2559 1.5255 2.8569 1.4565 1.3659 2.1463 2.3392 1.4292 2.7952 2.5707 1.5485 2.7539 2.4584 2.2243 2.0510 2.1406 1.3650 1.6671 2.8077 1.4255 1.2077 1.2495 2.6344 1.4879 1.9105 1.2500 1.4426 1.3514 1.5771 1.3711 1.6129 1.6882 1.3685 2.2015 2.3302 1.3533 2.2660 1.2470 3.3457 1.1008 1.0509 1.0466 1.1025 1.0983 1.0861 1.0528 1.0983 1.0947 2.7746 5.7841 6.4905 9.2830 1.0697 1.0683 1.0372 1.0677 1.0671 1.0361 1.0947 1.0590 1.0913 1.0978 1.0965 1.0982 1.0951 1.0979 1.1031 1.0888 1.1055 1.0884 1.0933 1.0941 0.0001 0.0003 0.0034 0.0043 0.0133 0.0149 0.0237 0.0337 0.0372 0.0470 0.0694 0.0833 0.0496 0.0792 0.1306 0.1619 0.1821 0.2294 0.3244 0.2983 0.4109 0.4048 0.4481 0.5352 0.4635 0.6647 0.5926 1.6330 0.8138 3.1938 0.8432 1.0447 1.5215 0.6369 0.5066 0.5254 1.3437 0.6682 1.4276 0.7317 0.7264 1.1643 1.3223 0.8167 1.6511 1.5732 0.9973 1.7740 1.6679 1.5247 1.4200 1.5132 1.0336 1.3080 2.3159 1.2122 1.0287 1.0696 2.3486 1.3484 1.7715 1.2107 1.4014 1.3892 1.6535 1.4503 1.7459 1.8363 1.5030 2.4695 2.6144 1.5336 2.5830 1.4348 4.0077 1.3766 1.3254 1.3326 1.4176 1.4130 1.4001 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