Gaussian 09 GINC-KIMIK2019 CBGUSER 000201147 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 242.20999999999987 0 1 AuxInfo=1/0/N:13,14,7,8,19,20,15,17,16,18,9,11,10,12,3,4,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3/rA:45NCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s1;s1;s5;s6;s5;s6;s7;s8;s9;s10;s11;s12;s15s17;s16s18;s2;s3;s3;s4;s4;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14485.inp" -scrdir="/scratch/" chk=000201147.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 000201147 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 4 7 8 3 5 6 21 4 22 23 24 25 9 11 10 12 13 26 27 14 28 29 15 30 16 31 17 32 18 33 34 35 36 37 38 39 19 40 20 41 19 42 20 43 44 45 1.4996 1.5018 1.5009 1.5421 1.5175 1.5176 1.1244 1.5389 1.1078 1.1088 1.1098 1.1144 1.4034 1.4031 1.4055 1.4019 1.5297 1.1112 1.1137 1.5295 1.1112 1.1136 1.3978 1.0877 1.3963 1.0884 1.3968 1.089 1.3984 1.0889 1.0989 1.0958 1.0942 1.0986 1.0968 1.0939 1.3979 1.0885 1.399 1.0887 1.3989 1.0887 1.3974 1.0887 1.0874 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 4 4 7 3 3 3 5 5 6 2 2 2 4 4 22 1 1 1 3 3 24 2 2 9 2 2 10 1 1 1 13 13 26 1 1 1 14 14 28 5 5 15 6 6 16 5 5 17 6 6 18 7 7 7 34 34 35 8 8 8 37 37 38 9 9 19 10 10 20 11 11 19 12 12 20 15 15 17 16 16 18 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 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 7 8 8 5 6 21 6 21 21 4 22 23 22 23 23 3 24 25 24 25 25 9 11 11 10 12 12 13 26 27 26 27 27 14 28 29 28 29 29 15 30 30 16 31 31 17 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 19 40 40 20 41 41 19 42 42 20 43 43 17 44 44 18 45 45 110.9839 111.4984 111.3264 111.0567 112.746 106.9706 109.8357 108.7212 107.3267 111.5601 109.5825 110.9072 110.1919 108.8692 105.5584 108.4889 113.1225 109.2196 110.6937 108.9284 106.2997 119.5573 121.0341 119.4068 118.5181 122.2794 119.1999 109.9848 112.8572 108.217 110.1664 108.9337 106.54 110.0044 112.819 108.0775 110.2011 109.0013 106.5973 120.1956 120.2142 119.5901 120.3598 119.9935 119.645 120.2033 119.8852 119.9104 120.266 120.3703 119.3637 110.7131 112.0073 111.1074 106.7951 108.0158 108.0085 110.7407 111.9644 111.1535 106.6728 108.0849 108.0283 120.2321 119.8063 119.9616 120.2086 119.8531 119.9382 120.2542 119.809 119.9367 120.3286 119.7108 119.9606 119.7079 120.171 120.121 119.6358 120.1475 120.2167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 5 5 5 6 6 6 21 21 21 3 3 6 6 21 21 3 3 5 5 21 21 2 2 2 22 22 22 23 23 23 2 2 11 11 2 2 9 9 2 2 12 12 2 2 10 10 1 1 1 26 26 26 27 27 27 1 1 1 28 28 28 29 29 29 5 5 30 30 6 6 31 31 5 5 32 32 6 6 33 33 9 9 40 40 10 10 41 41 11 11 42 42 12 12 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 3 24 25 3 24 25 13 26 27 13 26 27 14 28 29 14 28 29 4 22 23 4 22 23 4 22 23 9 11 9 11 9 11 10 12 10 12 10 12 1 24 25 1 24 25 1 24 25 15 30 15 30 17 32 17 32 16 31 16 31 18 33 18 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 19 40 19 40 20 41 20 41 19 42 19 42 20 43 20 43 17 44 17 44 18 45 18 45 15 44 15 44 16 45 16 45 -82.3652 40.8601 159.0276 152.905 -83.8697 34.2978 160.4009 -76.136 41.5082 -74.7722 48.6909 166.3351 -73.1282 50.3671 167.9692 162.3339 -74.1708 43.4313 65.8737 -171.8178 -55.6727 -170.3689 -48.0604 68.0847 -52.6211 69.6874 -174.1675 -110.8426 68.6653 123.7545 -56.7376 6.5905 -173.9016 150.452 -30.1314 -85.118 94.2986 32.9141 -147.6694 -178.792 56.5318 -60.0009 59.2505 -65.4257 178.0416 -56.0718 179.252 62.7193 179.447 -0.6627 -0.0689 179.8213 -179.4371 0.9439 0.0715 -179.5474 179.7639 0.2487 0.329 -179.1862 -179.8373 0.1821 -0.4245 179.5948 -50.4602 68.6194 -170.4864 -175.4816 -56.4019 64.4922 67.9921 -172.9282 -52.0341 -52.2801 66.6356 -172.4422 -177.2907 -58.3751 62.5472 66.0547 -175.0297 -54.1074 -0.0112 179.914 -179.9021 0.023 -0.015 -179.9305 179.502 -0.4135 0.006 -179.9003 179.6249 -0.2814 0.2076 -179.8582 -179.8116 0.1227 0.0889 179.9572 -179.8361 0.0322 -0.2058 179.9134 179.7096 -0.1711 -0.0864 -179.9547 179.8198 -0.0485 0.11 179.9907 -179.824 0.0566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 270 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 45 45 45 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= 14535 NPrTT= 72885 LenC2= 12978 LenP2D= 40907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.25D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00192 0.00265 0.00278 0.00368 0.00374 0.00383 0.00486 0.00543 0.01423 0.01432 0.01669 0.02031 0.02055 0.02079 0.02084 0.02089 0.02098 0.02106 0.02110 0.02113 0.02114 0.02116 0.02118 0.02118 0.02120 0.02121 0.02124 0.03425 0.03980 0.04275 0.04552 0.04594 0.04753 0.05201 0.05350 0.05391 0.05457 0.05509 0.05576 0.05655 0.05737 0.06530 0.08338 0.09252 0.09328 0.09385 0.12225 0.12781 0.12887 0.13003 0.15483 0.15873 0.15959 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16009 0.16025 0.16054 0.16062 0.16321 0.18187 0.19078 0.19270 0.19835 0.20394 0.21985 0.21994 0.22003 0.22004 0.22255 0.23190 0.23567 0.23669 0.24613 0.25281 0.25562 0.27988 0.28690 0.29240 0.29573 0.30196 0.30854 0.31361 0.32157 0.32188 0.32251 0.32326 0.32442 0.32533 0.32762 0.32819 0.33188 0.33550 0.33797 0.33862 0.34115 0.34273 0.34476 0.34639 0.34743 0.34954 0.34959 0.34964 0.34980 0.35013 0.35056 0.35088 0.35113 0.35257 0.36179 0.41547 0.41625 0.41699 0.42086 0.45003 0.45211 0.45532 0.45797 0.45851 0.45975 0.46102 0.49859 RFO step: Lambda=-3.08378804D-08. 1 2 3 0.00177596 0.00000144 0.00000000 0.00000086 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.80829 2.81268 2.81258 2.93997 2.90738 2.90722 2.09927 2.91621 2.09341 2.09042 2.11992 2.08653 2.67846 2.68239 2.68446 2.67899 2.91196 2.11770 2.08942 2.91200 2.11755 2.08881 2.67300 2.07424 2.66564 2.07384 2.66756 2.07245 2.67399 2.06912 2.08604 2.08838 2.09065 2.08609 2.08790 2.09070 2.67054 2.07142 2.67482 2.07135 2.67476 2.07146 2.66860 2.07161 2.07085 2.07085 1.96504 1.96983 1.96693 1.93745 1.97962 1.86724 1.93946 1.86496 1.86855 1.97094 1.89847 1.92941 1.91384 1.88143 1.86693 1.95901 1.94623 1.89379 1.91089 1.89548 1.85474 2.10886 2.10670 2.06736 2.07407 2.14680 2.06218 1.97251 1.94199 1.88140 1.91642 1.89222 1.85448 1.96975 1.94343 1.88060 1.91576 1.89313 1.85665 2.11131 2.08316 2.08872 2.11560 2.07860 2.08895 2.10828 2.08476 2.09002 2.10946 2.09571 2.07800 1.91892 1.95430 1.92928 1.88249 1.89964 1.87758 1.92031 1.95318 1.92856 1.88278 1.89900 1.87839 2.09561 2.09229 2.09529 2.09564 2.09257 2.09498 2.09919 2.09105 2.09293 2.10073 2.08886 2.09360 2.08462 2.09939 2.09916 2.08276 2.09988 2.10055 -1.40882 0.74262 2.77959 2.62335 -1.50839 0.52857 2.69200 -1.42560 0.60123 -1.33867 0.82692 2.85375 -1.30356 0.86019 2.88995 2.72959 -1.38984 0.63991 1.10353 -3.05084 -1.00590 -2.98143 -0.85261 1.19233 -0.92514 1.20367 -3.03457 -1.84011 1.27605 2.22268 -0.94434 0.18997 -2.97705 2.86901 -0.29022 -1.21702 1.90693 0.81348 -2.34575 3.11135 0.94020 -1.07803 0.99121 -1.17995 3.08501 -1.03531 3.07672 1.05849 3.11520 -0.02775 -0.00153 3.13871 -3.11228 0.04661 0.00447 -3.11982 3.12784 -0.00534 0.00302 -3.13016 -3.12509 0.02307 -0.00102 -3.13605 -1.00756 1.08478 -3.10525 3.09608 -1.09476 0.99839 1.07698 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0.00003 0.00000 0.00002 0.00000 -0.00009 0.00008 -0.00001 -0.00001 0.00007 -0.00002 -0.00003 0.00003 -0.00004 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00003 0.00005 -0.00005 0.00007 -0.00008 -0.00004 0.00005 0.00005 -0.00005 0.00006 -0.00008 -0.00002 0.00004 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00061 -0.00064 -0.00065 -0.00094 -0.00096 -0.00098 -0.00007 -0.00017 -0.00017 0.00026 0.00015 0.00016 -0.00007 -0.00006 -0.00009 -0.00039 -0.00038 -0.00040 0.00029 0.00027 0.00017 0.00021 0.00020 0.00010 0.00014 0.00013 0.00003 -0.00134 -0.00112 -0.00130 -0.00108 -0.00126 -0.00104 0.00129 0.00148 0.00133 0.00152 0.00136 0.00155 -0.00043 -0.00043 -0.00037 -0.00043 -0.00043 -0.00037 -0.00027 -0.00028 -0.00022 0.00026 0.00029 0.00005 0.00008 -0.00026 -0.00028 -0.00005 -0.00007 0.00011 0.00025 -0.00006 0.00007 -0.00020 -0.00023 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0.00001 0.00011 -0.00005 0.00005 -0.00002 -0.00003 0.00004 0.00003 -0.00026 -0.00011 -0.00018 -0.00037 -0.00022 -0.00029 -0.00018 -0.00004 -0.00010 -0.00020 -0.00013 -0.00017 -0.00036 -0.00029 -0.00033 -0.00018 -0.00010 -0.00014 -0.00004 0.00001 -0.00012 -0.00007 0.00003 0.00002 -0.00007 -0.00008 -0.00004 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00005 0.00000 0.00000 0.00003 0.00001 0.00003 0.00004 -0.00001 0.00004 -0.00001 0.00000 -0.00003 -0.00002 -0.00005 2.80814 2.81243 2.81234 2.93993 2.90739 2.90723 2.09930 2.91625 2.09341 2.09042 2.11993 2.08654 2.67841 2.68241 2.68444 2.67901 2.91198 2.11775 2.08945 2.91206 2.11758 2.08883 2.67302 2.07422 2.66564 2.07383 2.66754 2.07245 2.67398 2.06910 2.08603 2.08836 2.09065 2.08608 2.08788 2.09069 2.67050 2.07141 2.67480 2.07134 2.67477 2.07146 2.66859 2.07161 2.07084 2.07084 1.96508 1.97003 1.96712 1.93754 1.97973 1.86719 1.93927 1.86497 1.86858 1.97082 1.89848 1.92947 1.91389 1.88150 1.86686 1.95910 1.94626 1.89387 1.91083 1.89544 1.85463 2.10894 2.10660 2.06738 2.07410 2.14679 2.06217 1.97272 1.94204 1.88139 1.91628 1.89214 1.85442 1.96985 1.94355 1.88062 1.91567 1.89304 1.85658 2.11130 2.08314 2.08874 2.11561 2.07864 2.08891 2.10827 2.08476 2.09003 2.10946 2.09571 2.07799 1.91905 1.95439 1.92914 1.88249 1.89958 1.87755 1.92038 1.95320 1.92846 1.88279 1.89899 1.87840 2.09560 2.09229 2.09529 2.09565 2.09255 2.09499 2.09918 2.09107 2.09291 2.10074 2.08886 2.09359 2.08463 2.09939 2.09915 2.08274 2.09989 2.10055 -1.40943 0.74203 2.77891 2.62226 -1.50947 0.52742 2.69224 -1.42534 0.60144 -1.33794 0.82766 2.85444 -1.30328 0.86051 2.89026 2.72946 -1.38993 0.63982 1.10379 -3.05059 -1.00569 -2.98125 -0.85246 1.19245 -0.92491 1.20388 -3.03440 -1.84247 1.27401 2.22026 -0.94645 0.18761 -2.97911 2.87074 -0.28843 -1.21523 1.90879 0.81521 -2.34396 3.11089 0.93967 -1.07837 0.99077 -1.18044 3.08470 -1.03574 3.07623 1.05819 3.11554 -0.02732 -0.00149 3.13884 -3.11259 0.04629 0.00447 -3.11984 3.12785 -0.00523 0.00297 -3.13011 -3.12511 0.02304 -0.00098 -3.13602 -1.00782 1.08467 -3.10543 3.09571 -1.09499 0.99810 1.07680 -3.11390 -1.02081 -1.02353 1.06946 -3.12083 3.08059 -1.10961 0.98329 1.05894 -3.13126 -1.03836 -0.00244 3.13895 3.14042 -0.00137 -0.00340 3.13921 3.12963 -0.01095 -0.00354 -3.13848 3.12072 -0.01423 -0.00058 -3.14080 3.13452 -0.00570 0.00341 3.14040 -3.13798 -0.00099 0.00175 -3.14097 -3.14085 -0.00039 -0.00046 -3.13745 3.13448 -0.00251 0.00021 -3.14025 3.14042 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000007 0.009605 0.001776 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.096251e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 20 4 7 8 3 5 6 21 4 22 23 24 25 9 11 10 12 13 26 27 14 28 29 15 30 16 31 17 32 18 33 34 35 36 37 38 39 19 40 20 41 19 42 20 43 44 45 1.4861 1.4884 1.4884 1.5558 1.5385 1.5384 1.1109 1.5432 1.1078 1.1062 1.1218 1.1041 1.4174 1.4195 1.4206 1.4177 1.5409 1.1206 1.1057 1.541 1.1206 1.1054 1.4145 1.0976 1.4106 1.0974 1.4116 1.0967 1.415 1.0949 1.1039 1.1051 1.1063 1.1039 1.1049 1.1063 1.4132 1.0961 1.4155 1.0961 1.4154 1.0962 1.4122 1.0962 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 4 4 7 3 3 3 5 5 6 2 2 2 4 4 22 1 1 1 3 3 24 2 2 9 2 2 10 1 1 1 13 13 26 1 1 1 14 14 28 5 5 15 6 6 16 5 5 17 6 6 18 7 7 7 34 34 35 8 8 8 37 37 38 9 9 19 10 10 20 11 11 19 12 12 20 15 15 17 16 16 18 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 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 7 8 8 5 6 21 6 21 21 4 22 23 22 23 23 3 24 25 24 25 25 9 11 11 10 12 12 13 26 27 26 27 27 14 28 29 28 29 29 15 30 30 16 31 31 17 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 19 40 40 20 41 41 19 42 42 20 43 43 17 44 44 18 45 45 112.5882 112.8631 112.6968 111.0075 113.4241 106.9852 111.123 106.8542 107.0601 112.9268 108.7742 110.5473 109.655 107.7978 106.9672 112.2428 111.511 108.5062 109.4861 108.6031 106.269 120.8288 120.7047 118.4509 118.8356 123.0028 118.1541 113.0165 111.268 107.7961 109.8027 108.4164 106.2538 112.8583 111.3506 107.7503 109.7652 108.4684 106.3779 120.969 119.356 119.6749 121.2152 119.095 119.6881 120.7955 119.448 119.7492 120.8633 120.0751 119.0605 109.9459 111.973 110.5398 107.859 108.8411 107.5772 110.0255 111.909 110.4984 107.8752 108.8047 107.6236 120.0693 119.8795 120.0511 120.0711 119.8956 120.0333 120.2746 119.8083 119.916 120.3627 119.6827 119.9546 119.44 120.2862 120.2732 119.3332 120.314 120.3527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 5 5 5 6 6 6 21 21 21 3 3 6 6 21 21 3 3 5 5 21 21 2 2 2 22 22 22 23 23 23 2 2 11 11 2 2 9 9 2 2 12 12 2 2 10 10 1 1 1 26 26 26 27 27 27 1 1 1 28 28 28 29 29 29 5 5 30 30 6 6 31 31 5 5 32 32 6 6 33 33 9 9 40 40 10 10 41 41 11 11 42 42 12 12 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 3 24 25 3 24 25 13 26 27 13 26 27 14 28 29 14 28 29 4 22 23 4 22 23 4 22 23 9 11 9 11 9 11 10 12 10 12 10 12 1 24 25 1 24 25 1 24 25 15 30 15 30 17 32 17 32 16 31 16 31 18 33 18 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 19 40 19 40 20 41 20 41 19 42 19 42 20 43 20 43 17 44 17 44 18 45 18 45 15 44 15 44 16 45 16 -80.7192 42.5493 159.2585 150.3072 -86.4244 30.2849 154.24 -81.6806 34.4477 -76.7002 47.3792 163.5076 -74.6885 49.2855 165.5818 156.3939 -79.6321 36.6642 63.2276 -174.8003 -57.6339 -170.8231 -48.8509 68.3155 -53.0068 68.9654 -173.8682 -105.4304 73.1125 127.3503 -54.1068 10.8846 -170.5724 164.382 -16.6286 -69.7301 109.2593 46.6091 -134.4015 178.2675 53.8696 -61.7665 56.792 -67.606 176.7579 -59.3192 176.2829 60.6468 178.4875 -1.5899 -0.0876 179.8349 -178.3206 2.6706 0.2564 -178.7524 179.2119 -0.306 0.1732 -179.3447 -179.0546 1.3218 -0.0587 -179.6823 -57.7292 62.1533 -177.9177 177.3921 -62.7254 57.2036 61.7062 -178.4113 -58.4823 -58.6322 61.2826 -178.8003 176.5256 -63.5595 56.3576 60.6827 -179.4025 -59.4854 -0.1379 179.8479 179.9398 -0.0743 -0.1963 179.8621 179.3187 -0.6228 -0.2006 -179.8198 178.8052 -0.8139 -0.0323 -179.9544 179.595 -0.327 0.1961 179.9295 -179.7898 -0.0564 0.1007 -179.9658 -179.9578 -0.0243 -0.0288 -179.7623 179.5899 -0.1435 0.012 -179.9215 179.9338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.20999999999987 AuxInfo=1/0/N:13,14,7,8,19,20,15,17,16,18,9,11,10,12,3,4,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3/rA:45NCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s1;s1;s5;s6;s5;s6;s7;s8;s9;s10;s11;s12;s15s17;s16s18;s2;s3;s3;s4;s4;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.849776 0.000000 2.465956 1.542096 0.000000 1.499626 2.547662 1.538940 0.000000 4.406012 1.517529 2.522413 3.071603 0.000000 5.009661 1.517591 2.547716 3.900881 2.483726 0.000000 1.501765 4.514347 3.151244 2.473286 5.421952 5.480701 0.000000 1.500948 4.974968 3.761587 2.480219 5.190447 6.276286 2.479449 0.000000 4.984530 2.524554 3.528498 3.564899 1.403358 3.590112 6.005199 5.492312 0.000000 6.199012 2.513042 3.789361 4.978146 3.251495 1.405534 6.554570 7.435202 3.984657 0.000000 4.927233 2.543073 3.173249 3.863406 1.403140 3.032410 6.094570 5.633059 2.423202 3.921710 0.000000 5.267416 2.557507 2.950544 4.476829 3.381026 1.401911 5.704989 6.601698 4.683208 2.421459 3.417737 0.000000 2.483062 5.749045 4.267938 3.792295 6.634947 6.549198 1.529712 3.094003 7.343664 7.705972 7.096713 6.493065 0.000000 2.482553 5.196923 4.136780 3.077787 5.008063 6.480237 3.802770 1.529543 5.305650 7.695685 5.119667 6.721552 4.268153 0.000000 5.919420 3.813498 4.706712 4.625616 2.428305 4.748710 7.093609 6.172955 1.397849 5.089941 2.795399 5.707685 8.366099 5.684940 0.000000 7.359013 3.805895 4.930613 6.242252 4.489312 2.430867 7.624437 8.662768 5.272422 1.396319 4.897802 2.795279 8.651663 8.906740 6.259148 0.000000 5.870574 3.824816 4.446182 4.858141 2.427330 4.342338 7.168437 6.297667 2.794946 5.040088 1.396833 4.726235 8.149788 5.511675 2.418464 5.946869 0.000000 6.595538 3.835934 4.321062 5.851829 4.585181 2.428394 6.909224 7.961223 5.818937 2.792512 4.506762 1.398412 7.593412 8.082915 6.771998 2.417232 5.685733 0.000000 6.315138 4.324921 5.084207 5.183851 2.807510 5.057283 7.617223 6.548006 2.423989 5.541987 2.424234 5.729630 8.733984 5.783547 1.397869 6.558302 1.398858 6.719350 0.000000 7.533472 4.327641 5.149111 6.614883 5.043315 2.810609 7.782842 8.897727 6.070851 2.423332 5.148742 2.425203 8.604691 9.081228 7.016344 1.398970 6.236484 1.397354 7.092637 0.000000 4.091260 1.124441 2.157468 2.696192 2.159312 2.140998 4.538822 5.154266 2.578750 2.611486 3.448967 3.387203 5.923730 5.594944 3.974678 3.981072 4.585339 4.527420 4.797855 4.767913 0.000000 2.708631 2.179552 1.107807 2.184602 3.473615 2.710419 2.844771 4.176321 4.471106 3.861821 4.129128 2.912346 3.855728 4.817038 5.724291 4.847016 5.460905 4.131728 6.142277 4.960794 2.547829 0.000000 2.662607 2.197268 1.108839 2.168321 2.754907 2.884957 3.561981 3.856435 3.946421 4.265450 2.879383 2.834590 4.368188 3.912766 4.916962 5.258759 4.110920 4.185572 4.987590 5.231004 3.095291 1.765139 0.000000 2.188059 2.780551 2.192487 1.109784 3.438748 4.145307 2.638165 2.977455 3.623478 4.979160 4.508232 4.956431 4.138685 3.829806 4.780075 6.290164 5.479146 6.272892 5.596796 6.848720 2.454413 2.571624 3.098385 0.000000 2.142708 2.782647 2.173252 1.114449 2.706314 4.235560 3.407295 2.543474 2.974835 5.279638 3.379537 4.871948 4.616128 2.627360 3.799374 6.587153 4.122649 6.266975 4.304677 7.011402 3.025876 3.097496 2.510303 1.779848 0.000000 2.187825 5.025970 3.853726 2.902573 5.900870 6.094590 1.111229 2.694442 6.258196 7.030130 6.733985 6.505887 2.178737 4.186207 7.340347 8.159919 7.748401 7.713889 8.022169 8.466590 4.817119 3.597595 4.440624 2.667830 3.752144 0.000000 2.131027 3.995636 2.739928 2.560987 5.145833 4.750395 1.113679 3.418793 5.842223 5.750889 5.887239 4.959261 2.164683 4.606350 7.056455 6.737493 7.092783 6.076820 7.611037 6.882160 3.981528 2.098703 3.298549 2.619507 3.650261 1.783182 0.000000 2.186603 5.195777 4.195493 2.707473 5.362985 6.602855 2.892253 1.111190 5.394637 7.626062 5.999895 7.132226 3.746448 2.179002 6.051080 8.924260 6.594805 8.507986 6.620374 9.318765 5.156426 4.636005 4.518231 2.812729 2.672096 2.681831 3.791460 0.000000 2.128469 5.906078 4.571988 3.420272 6.228952 7.119226 2.579085 1.113637 6.593735 8.309925 6.613659 7.319434 2.643114 2.165382 7.279806 9.484794 7.297218 8.632698 7.609723 9.631852 6.089936 4.797315 4.593711 3.863529 3.630184 2.749679 3.658054 1.783781 0.000000 5.040210 2.725958 3.727285 3.570774 2.165332 3.853240 5.866972 5.546161 1.087659 4.054829 3.412202 5.106297 7.308592 5.617558 2.153715 5.397551 3.882574 6.226131 3.406001 6.352994 2.306783 4.524826 4.399183 3.291306 3.153089 5.946350 5.671294 5.270612 6.631742 0.000000 6.387195 2.702594 4.119742 5.040862 3.276924 2.165558 6.743418 7.515672 3.620025 1.088405 4.204813 3.410095 8.028035 7.821662 4.727188 2.153545 5.187054 3.880866 5.411616 3.406706 2.399959 4.287270 4.769080 4.841645 5.266209 7.062591 5.994166 7.548182 8.444400 3.462654 0.000000 4.938604 2.751330 3.103358 4.085467 2.162769 2.868040 6.027294 5.793605 3.411321 3.936678 1.089036 2.787751 6.859183 5.304579 3.884415 4.719695 2.157364 3.817622 3.409795 4.675627 3.824655 3.898811 2.523511 4.861015 3.811470 6.807962 5.750669 6.330838 6.668423 4.314800 4.481343 0.000000 4.670421 2.784195 2.633731 4.125966 3.513188 2.166716 5.190639 5.976047 4.898063 3.413655 3.341390 1.088901 5.811578 6.020526 5.861268 3.884101 4.641617 2.152814 5.760117 3.406373 3.755001 2.633735 2.163122 4.806240 4.520933 6.105083 4.564583 6.639034 6.617438 5.408344 4.317958 2.524441 0.000000 2.667245 5.655468 4.127057 3.952376 6.498530 6.309654 2.176384 3.420718 7.372302 7.555823 6.762147 6.038375 1.098883 4.271039 8.353698 8.412135 7.820738 7.083202 8.557976 8.206758 6.028061 3.728021 3.966347 4.535279 4.716251 3.094991 2.559663 4.290472 3.047573 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AuxInfo=1/0/N:13,14,7,8,19,20,15,17,16,18,9,11,10,12,3,4,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3/rA:45NCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s1;s1;s5;s6;s5;s6;s7;s8;s9;s10;s11;s12;s15s17;s16s18;s2;s3;s3;s4;s4;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.903698 0.000000 2.515170 1.555763 0.000000 1.486084 2.583092 1.543194 0.000000 4.462506 1.538521 2.550213 3.095102 0.000000 5.094571 1.538437 2.586529 3.954589 2.537671 0.000000 1.488406 4.565131 3.205532 2.474470 5.468106 5.567325 0.000000 1.488354 5.015365 3.786679 2.478379 5.219801 6.340409 2.477923 0.000000 4.960171 2.571204 3.535323 3.543165 1.417381 3.688977 5.972105 5.440569 0.000000 6.349653 2.548103 3.883990 5.094998 3.176177 1.420555 6.767484 7.546522 3.993208 0.000000 5.065091 2.571409 3.244585 3.930975 1.419461 3.071623 6.220497 5.728812 2.437379 3.745607 0.000000 5.324059 2.598544 2.962837 4.500298 3.578724 1.417662 5.701402 6.656601 4.892710 2.434791 3.699736 0.000000 2.526540 5.783510 4.303101 3.805798 6.701526 6.598707 1.540945 3.178707 7.342293 7.878238 7.257369 6.438766 0.000000 2.524204 5.330481 4.221379 3.156441 5.157790 6.619418 3.815408 1.540965 5.402885 7.838675 5.314312 6.881372 4.317846 0.000000 5.907072 3.876403 4.733340 4.615336 2.464358 4.865327 7.069281 6.118805 1.414490 5.064778 2.821700 5.984821 8.388509 5.782488 0.000000 7.530582 3.859504 5.040383 6.370305 4.466631 2.466727 7.858566 8.792936 5.325671 1.410596 4.772584 2.820857 8.840623 9.062026 6.283779 0.000000 5.990622 3.872820 4.515210 4.915154 2.461553 4.411870 7.276014 6.372058 2.817626 4.870105 1.411614 5.051326 8.309235 5.694637 2.442705 5.820620 0.000000 6.689250 3.893996 4.370207 5.906827 4.762524 2.463773 6.962446 8.043238 6.032206 2.814090 4.736154 1.415016 7.585770 8.248432 7.048929 2.440520 5.972956 0.000000 6.370331 4.390164 5.138186 5.210531 2.851924 5.163476 7.659943 6.555413 2.449695 5.441125 2.451664 6.055683 8.831688 5.921961 1.413187 6.505386 1.415420 7.028819 0.000000 7.682795 4.393699 5.242692 6.719264 5.131471 2.856074 7.949535 9.017292 6.220444 2.448311 5.200708 2.452869 8.716786 9.248570 7.184990 1.415456 6.319646 1.412160 7.233551 0.000000 4.119647 1.110884 2.159677 2.736628 2.142939 2.145605 4.566954 5.189152 2.600524 2.713019 3.444452 3.355511 5.930369 5.732691 4.011764 4.077017 4.601902 4.532533 4.833517 4.827150 0.000000 2.747851 2.181041 1.107786 2.181435 3.497692 2.741210 2.905210 4.199768 4.475166 4.018521 4.202841 2.830250 3.866924 4.879038 5.749539 5.015649 5.535418 4.124901 6.199122 5.064974 2.536181 0.000000 2.737750 2.202761 1.106204 2.156087 2.787614 2.918256 3.640102 3.883367 3.953776 4.301778 2.967230 2.913275 4.443790 3.973526 4.945252 5.322792 4.191775 4.277866 5.046579 5.318959 3.088099 1.779355 0.000000 2.165526 2.784317 2.189722 1.121815 3.408421 4.177044 2.638405 2.986742 3.540533 5.108749 4.524990 4.935874 4.153550 3.925670 4.709089 6.428044 5.485055 6.293985 5.568220 6.942052 2.467829 2.571053 3.088413 0.000000 2.114049 2.826113 2.165110 1.104142 2.740239 4.291885 3.387585 2.515649 2.971256 5.349832 3.440662 4.946643 4.627243 2.713473 3.802385 6.672216 4.175273 6.355018 4.335110 7.107177 3.082233 3.083393 2.472366 1.780900 0.000000 2.163615 5.111235 3.940023 2.939096 5.954520 6.220685 1.120638 2.670373 6.222192 7.300908 6.855863 6.531761 2.190979 4.185058 7.297160 8.452004 7.841030 7.799004 8.043486 8.678508 4.892371 3.701929 4.532569 2.713891 3.752996 0.000000 2.108034 4.018588 2.783201 2.520889 5.165045 4.829815 1.105672 3.395414 5.778871 5.976333 5.997224 4.939316 2.161836 4.621110 7.008454 6.993355 7.185403 6.131575 7.635987 7.066389 3.960001 2.170531 3.388667 2.547235 3.597563 1.780996 0.000000 2.164542 5.190121 4.192458 2.686844 5.306755 6.627724 2.926247 1.120558 5.242027 7.702816 5.997098 7.150608 3.879295 2.190451 5.875366 9.021270 6.554689 8.556618 6.503473 9.405742 5.157107 4.653784 4.507127 2.807199 2.598849 2.707062 3.772727 0.000000 2.107159 5.939440 4.599377 3.398337 6.264990 7.184545 2.536335 1.105352 6.531783 8.430922 6.743808 7.372800 2.732077 2.162298 7.223195 9.630705 7.410952 8.720261 7.637951 9.765099 6.097006 4.818076 4.653128 3.830488 3.593987 2.638512 3.611692 1.782122 0.000000 4.953353 2.768207 3.708394 3.514862 2.176964 3.956393 5.768352 5.443791 1.097640 4.152004 3.433181 5.259296 7.236120 5.678545 2.177823 5.526324 3.915260 6.403603 3.441715 6.522743 2.337606 4.497508 4.382426 3.164959 3.128778 5.846414 5.534608 5.075553 6.497413 0.000000 6.553261 2.724061 4.224394 5.178181 3.075504 2.176795 7.009950 7.634320 3.500847 1.097429 3.874190 3.429236 8.259965 7.949643 4.531680 2.174290 4.825562 3.911479 5.110477 3.440708 2.558031 4.489319 4.784931 5.018030 5.324625 7.400667 6.274373 7.634007 8.574081 3.503173 0.000000 5.152993 2.769260 3.208993 4.196598 2.179054 2.860789 6.230734 5.962502 3.432500 3.707065 1.096695 3.062342 7.095510 5.544361 3.918253 4.524492 2.175259 4.010744 3.442918 4.657440 3.814259 4.009515 2.666572 4.923765 3.904357 7.007506 5.944045 6.407313 6.888196 4.341020 4.133252 0.000000 4.664964 2.825302 2.589804 4.098445 3.804081 2.182753 5.054506 5.998095 5.168310 3.433931 3.819224 1.094932 5.619287 6.193076 6.239159 3.915645 5.170924 2.169397 6.245079 3.436883 3.685625 2.387804 2.270712 4.714823 4.599637 5.993424 4.387368 6.625854 6.627678 5.571423 4.343014 3.075261 0.000000 2.771796 5.643683 4.120606 3.964223 6.570366 6.282566 2.180279 3.602231 7.395068 7.624529 6.948917 5.910503 1.103882 4.438159 8.428539 8.485063 8.034180 6.984076 8.719675 8.208858 5.975001 3.648061 4.030921 4.529260 4.758491 3.106658 2.506747 4.485792 3.284267 7.429480 8.134144 6.631832 4.988116 0.000000 2.837033 6.507664 5.008272 4.279595 7.248557 7.441809 2.206847 2.944267 7.793176 8.742865 7.736081 7.320366 1.105122 3.989602 8.715415 9.760486 8.659331 8.509724 9.118063 9.662044 6.675931 4.751496 5.053755 4.670033 4.913799 2.572873 3.099592 3.663315 2.160769 7.715428 9.077681 7.627393 6.465391 1.785523 0.000000 3.477356 6.420625 5.023763 4.614262 7.479846 7.126113 2.189689 4.148759 8.107020 8.334475 8.124440 6.934877 1.106324 5.381602 9.229037 9.225846 9.239632 7.983956 9.750713 9.074225 6.451613 4.403621 5.279091 4.772713 5.525353 2.516352 2.495728 4.699723 3.639536 7.900914 8.724282 7.945208 6.169467 1.797583 1.784289 0.000000 2.776962 5.559751 4.326264 3.582424 5.472665 6.675186 3.990603 2.181335 5.958886 7.979299 5.422605 6.711149 4.173270 1.103910 6.366545 9.101369 5.861417 8.012269 6.322142 9.121389 6.119967 4.893274 3.833394 4.515699 3.295454 4.585139 4.750997 3.106714 2.501807 6.346640 8.232929 5.440630 5.901808 4.044058 3.840499 5.272179 0.000000 2.826414 4.721899 3.866156 2.907442 4.295760 6.039855 4.273534 2.205873 4.470748 7.176112 4.391581 6.430770 5.023629 1.104870 4.735260 8.422445 4.655396 7.797829 4.824446 8.701195 5.170525 4.720063 3.611027 3.697623 2.135117 4.662803 4.893234 2.576659 3.099170 4.862207 7.222936 4.747845 5.863189 5.078141 4.875136 6.082923 1.785525 0.000000 3.475555 6.330769 5.289698 4.127645 6.039441 7.664016 4.625623 2.189198 6.110569 8.842530 6.172162 7.971049 5.025744 1.106349 6.314996 10.092399 6.370065 9.339075 6.442245 10.320229 6.670785 5.951692 5.068465 4.759530 3.602969 4.816196 5.527139 2.509751 2.502304 6.355204 8.887769 6.476889 7.293706 5.247718 4.496009 6.042720 1.797216 1.784635 0.000000 6.538759 4.748996 5.593007 5.276534 3.453432 5.783691 7.655737 6.597172 2.178799 5.865633 3.917829 6.976141 9.027690 6.306052 1.096149 7.085716 3.438406 8.032396 2.179472 8.087318 4.688549 6.579279 5.900217 5.204905 4.445031 7.740901 7.646509 6.183976 7.685239 2.503987 5.188447 5.014362 7.255499 9.172904 9.299779 9.841934 7.012278 5.287141 6.700267 0.000000 8.482901 4.723352 6.009751 7.259971 5.192984 3.455548 8.795102 9.713430 5.856653 2.175435 5.528376 3.916943 9.831516 9.992157 6.717188 1.096109 6.432269 3.436012 6.981227 2.181290 4.789986 6.006541 6.348568 7.219771 7.518565 9.318287 7.916556 9.865688 10.577245 5.988962 2.500475 5.390004 5.011749 9.521361 10.756146 10.185594 10.087142 9.308412 10.997531 7.416102 0.000000 6.676272 4.745789 5.265332 5.741284 3.451189 5.097148 7.996604 7.014400 3.913778 5.565049 2.175464 5.509652 8.900221 6.165701 3.437154 6.342985 1.096172 6.293296 2.180048 6.679694 5.571980 6.247051 4.753304 6.418899 5.008113 8.638980 7.936824 7.301658 8.000766 5.011414 5.640387 2.500742 5.566226 8.523979 9.210106 9.863514 6.182897 5.162661 6.795737 4.346317 6.951709 0.000000 7.117518 4.773617 4.988869 6.525088 5.641964 3.451928 7.328415 8.478110 6.970732 3.910319 5.472605 2.177232 7.743179 8.646941 7.955390 3.436139 6.676619 1.096249 7.832986 2.177593 5.470595 4.645629 4.737485 7.006350 7.012364 8.242274 6.521658 9.098932 9.062621 7.382696 5.007709 4.609527 2.489729 7.022409 8.660636 8.104961 8.280524 8.283139 9.740902 8.971350 4.345389 6.871195 0.000000 7.270958 5.485995 6.195018 6.183858 3.947771 6.225005 8.606826 7.305284 3.444419 6.435803 3.445175 7.082235 9.749950 6.532397 2.181743 7.431196 2.183616 7.998918 1.095849 8.161929 5.907919 7.268149 6.049689 6.541800 5.241060 8.960118 8.648917 7.216556 8.368247 4.348256 6.069051 4.347958 7.262739 9.643911 9.962409 10.698652 6.940234 5.428928 6.912916 2.514768 7.836218 2.514561 8.775477 0.000000 8.720038 5.489472 6.308156 7.797359 6.188610 3.951922 8.937076 10.070300 7.256394 3.442747 6.175843 3.447132 9.630544 10.289391 8.166323 2.184085 7.220286 2.181528 8.155479 1.095848 5.899660 6.077779 6.340912 8.019718 8.194841 9.679261 8.028946 10.482582 10.791787 7.563067 4.347050 5.586505 4.340918 9.078247 10.594514 9.938143 10.116985 9.751620 11.365063 9.055717 2.517181 7.490635 2.513291 9.036189 0.000000 0.3745778 0.2188279 0.1544181 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= 241 241 241 243 243 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 14535 NPrTT= 72885 LenC2= 12920 LenP2D= 40610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.59D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 244 245 245 245 245 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -792.258584216783 -792.400280734740 -0.141696517957 -792.637803316830 -0.237522582090 -792.636353692205 0.001449624625 -792.641837680078 -0.005483987874 -792.642158150509 -0.000320470431 -792.642182318285 -0.000024167776 -792.642185819637 -0.000003501352 -792.642279134156 -0.000093314519 -792.642279361695 -0.000000227539 -792.642279413487 -0.000000051793 -792.642279657802 -0.000000244314 -792.642279665542 -0.000000007740 -792.642279665822 -0.000000000281 -792.642279665907 -0.000000000085 -792.642279665942 -0.000000000035 -792.642279666 16 7.889776427625e+02 -4.829753776342e+03 1.753071168601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326640. IVT= 209140 IEndB= 209140 NGot= 939524096 MDV= 447103957 LenX= 447103957 LenY= 447041016 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.18900145e-01 4.02203131e-02 -3.15012675e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005588931 0.003150354 -0.017920389 -0.001146967 -0.007313978 -0.007579469 -0.000712809 -0.000241969 -0.000374451 -0.001913657 0.001403001 0.016563645 -0.002083311 -0.005883825 -0.008582149 -0.006590870 0.001478557 -0.007474159 0.007839553 0.000842689 0.009058416 0.000924071 -0.007767949 0.008618079 -0.000318687 0.000514215 -0.002496065 0.000741434 0.001081447 -0.002130525 0.000126356 -0.003684416 0.004795909 -0.003444085 -0.000375134 0.005125223 -0.000167486 -0.002750644 0.002207277 -0.000063024 0.001368169 0.002823305 -0.001270315 0.007891194 -0.007569429 0.008095075 0.000687611 -0.007039950 0.001364429 0.001522463 0.009799727 0.000516977 -0.004112396 0.009163172 0.000542321 0.009934783 0.001834550 0.008513403 -0.004550939 0.002680069 0.000913274 0.002750415 0.008429611 0.000423658 0.000469756 -0.001521472 -0.002311239 0.002164239 -0.002740261 -0.000965298 -0.002516245 -0.005012554 -0.000107863 -0.006959483 -0.000448750 -0.001661005 0.002350673 -0.003985702 -0.004023207 0.003086828 0.001224364 0.000441625 0.000556588 -0.004802712 0.004698886 0.002811225 -0.001208753 -0.001098285 -0.002949690 -0.005439849 -0.001637505 0.002645708 -0.004924281 0.001234391 -0.002686561 0.003221068 -0.003514473 -0.001151401 0.002200381 0.003752323 0.000601399 0.001966903 -0.005907635 0.001095169 -0.000431519 -0.001937562 -0.007051350 -0.003214735 -0.000163656 -0.003510298 0.002625292 0.002584899 0.004250799 -0.001938765 -0.006351376 0.005074939 -0.000314142 -0.000699584 0.003906140 -0.003655041 0.004076090 -0.000168382 -0.003261717 0.000970733 0.001598038 0.004713381 0.000645026 -0.002464125 0.004472618 0.000372244 0.005659109 0.001184466 0.004902064 -0.002756721 0.001359383 0.017920389 0.004559158 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -792.649944764820 -792.649986606906 -0.000041842085 -792.649986634425 -0.000000027519 -792.649986761254 -0.000000126829 -792.649986783834 -0.000000022580 -792.649986787862 -0.000000004028 -792.649986787894 -0.000000000032 -792.649986787963 -0.000000000069 -792.649986787957 0.000000000006 -792.649986788 9 7.882764943078e+02 -4.796462430314e+03 1.736810211979e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326640. IVT= 209140 IEndB= 209140 NGot= 939524096 MDV= 447103957 LenX= 447103957 LenY= 447041016 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= 31375 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.977275 -9.911911 -9.911362 -9.911126 -9.911018 -9.910419 -9.908869 -9.903964 -9.903013 -9.902541 -9.902146 -9.901987 -9.901513 -9.901182 -9.899051 -9.898999 -9.898456 -9.888155 -9.877003 -9.874378 -0.825782 -0.782428 -0.767921 -0.725987 -0.678748 -0.675893 -0.671205 -0.668394 -0.666447 -0.637139 -0.596877 -0.555330 -0.551737 -0.542370 -0.534195 -0.532856 -0.502510 -0.495113 -0.461020 -0.451221 -0.426505 -0.419268 -0.409973 -0.407711 -0.397940 -0.391531 -0.389595 -0.382616 -0.375095 -0.369362 -0.367737 -0.363101 -0.352048 -0.344543 -0.328457 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0.525384 0.537389 0.566083 0.574566 0.585970 0.588267 0.606161 0.619054 0.623903 0.632813 0.637849 0.649997 0.661034 0.673181 0.700515 0.706445 0.733685 0.749665 0.759720 0.767945 0.822786 0.846410 0.867212 0.894301 0.907730 0.914062 0.918966 0.922610 0.929685 0.943923 0.947085 0.964105 0.973476 0.981610 0.992592 1.014587 1.028370 1.041624 1.048405 1.057324 1.062229 1.075797 1.088343 1.092162 1.097411 1.102012 1.123322 1.125409 1.131744 1.147111 1.167965 1.180799 1.198779 1.201160 1.227666 1.257023 1.293510 1.304990 1.329019 1.348525 1.377590 1.392514 1.432385 1.485925 1.506292 1.529313 1.591762 22.302860 22.388038 22.519658 22.546573 22.560779 22.562710 22.566966 22.575278 22.593663 22.641921 22.650254 22.654644 22.660689 22.686026 22.696096 22.698785 22.738752 22.779976 22.794485 31.565032 22.049503 15.959067 15.955397 15.956762 15.954817 15.959142 15.957757 15.955899 15.955663 15.956326 15.955559 15.955666 15.954816 15.956289 15.954397 15.954411 15.954589 15.956516 15.957101 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1.493756 1.596398 1.764659 1.544144 1.703701 1.756343 1.611006 1.662440 1.873503 1.637070 1.809837 1.734134 2.194425 1.842734 1.783985 2.081801 1.677386 1.966700 1.950039 1.876728 2.111173 2.036454 1.766342 2.192352 2.072172 1.885862 2.054313 1.941874 2.049781 2.181888 1.936206 2.003002 2.207620 2.141851 1.881809 1.804357 1.867785 2.202053 1.678497 2.239810 2.401781 2.597546 2.951111 2.206070 2.398385 2.028203 2.102203 2.575870 2.175298 2.710520 2.322039 2.450556 2.280871 2.402394 2.457527 2.722281 2.932744 2.893842 2.937610 2.958046 2.901846 2.901033 2.987077 2.899085 2.876590 2.931361 2.800117 2.895998 2.881344 2.935640 2.999755 2.847645 2.662076 2.801315 2.729218 2.788147 2.689038 2.653159 2.719926 2.640016 2.716584 2.654323 2.699490 2.606604 2.589102 2.603781 2.613852 2.647827 2.733347 2.738953 2.735879 2.888505 2.740010 2.746962 2.857954 2.875932 2.926135 2.924048 3.694300 3.356583 57.409741 57.405384 57.403456 57.411650 57.406458 57.407840 57.409487 57.406824 57.411517 57.380584 57.397268 57.382567 57.391861 57.397077 57.393711 57.398409 57.386304 57.381188 57.385009 80.071447 7.882764943078D+02 PT4624S Sat Nov 4 08:04:44 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.112375 -0.383412 -0.434413 -0.373941 0.524226 0.505296 -0.316685 -0.316242 -0.464857 -0.434239 -0.376407 -0.393374 -0.699615 -0.692000 -0.230573 -0.232246 -0.249196 -0.271422 -0.250825 -0.250284 0.201975 0.209622 0.219800 0.183699 0.224053 0.188410 0.203598 0.185757 0.197744 0.237380 0.235938 0.242608 0.237651 0.233668 0.210291 0.211144 0.231018 0.218985 0.209625 0.227118 0.226171 0.227098 0.227130 0.231112 0.230992 0.00000 -9.91042 -9.90887 -9.90396 -9.90301 -9.90254 -9.90215 -9.90199 -9.90151 -9.90118 -9.89905 -9.89900 -9.89846 -9.88815 -9.87700 -9.87438 -0.82578 -0.78243 -0.76792 -0.72599 -0.67875 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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 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0.00622 -0.00260 -0.01964 -0.00396 -0.01544 -0.00726 -0.07648 0.03516 -0.01522 -0.00379 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.15941 0.83088 0.82778 0.77481 0.90809 0.90348 1.19289 0.06338 0.04884 0.39514 1.17428 0.81393 0.71599 0.68840 0.86600 0.85795 0.91558 0.05719 0.04458 0.21643 1.17430 0.81411 0.72336 0.64691 0.84967 0.90278 0.90502 0.06288 0.17804 0.17425 1.17433 0.81412 0.72739 0.66445 0.81953 0.91719 0.89108 0.02956 0.16969 0.17093 1.17443 0.81392 0.75558 0.40776 0.76765 0.89686 0.90572 0.18993 -0.14644 -0.27303 1.17443 0.81388 0.75280 0.43858 0.89463 0.81554 0.86005 -0.13242 0.04146 -0.11588 1.17436 0.81424 0.73346 0.61879 0.92670 0.81253 0.88156 0.15242 0.05949 0.15037 1.17436 0.81424 0.73424 0.61377 0.84319 0.86926 0.90798 0.12756 0.08702 0.15142 1.17439 0.81404 0.75132 0.55402 0.77584 0.91918 0.91840 0.25216 0.08379 0.21416 1.17438 0.81402 0.75131 0.55720 0.90762 0.83071 0.87521 0.04037 0.21426 0.23660 1.17438 0.81400 0.75136 0.55634 0.77131 0.92780 0.91566 0.23014 0.08047 0.16077 1.17437 0.81401 0.74913 0.56998 0.92717 0.82381 0.86693 0.12486 0.18127 0.18855 1.17426 0.81433 0.72717 0.67624 0.90819 0.89454 0.90052 0.20602 0.18818 0.18915 1.17426 0.81434 0.72721 0.67825 0.91683 0.89421 0.89306 0.21639 0.17787 0.18294 1.17442 0.81415 0.75491 0.52346 0.76394 0.92328 0.91593 0.23945 0.05979 0.05953 1.17442 0.81413 0.75493 0.52597 0.92215 0.81664 0.86486 0.11487 0.13813 0.10592 1.17442 0.81412 0.75511 0.52937 0.76297 0.91721 0.92311 0.24106 -0.01271 0.12742 1.17441 0.81410 0.75330 0.53396 0.90553 0.82461 0.87369 -0.01823 0.21326 0.17440 1.17442 0.81417 0.75435 0.53735 0.76716 0.93574 0.90020 0.23321 0.13485 -0.00343 1.17442 0.81416 0.75449 0.53704 0.92164 0.82257 0.85928 0.11711 0.17283 0.07176 0.51365 0.27872 0.51472 0.28254 0.51308 0.26689 0.51225 0.31442 0.51694 0.25524 0.51258 0.30165 0.51859 0.27548 0.51297 0.30294 0.51821 0.28150 0.51671 0.25215 0.51623 0.24993 0.51568 0.24151 0.51862 0.23188 0.50907 0.26402 0.51246 0.27985 0.50967 0.28550 0.50920 0.26530 0.51226 0.26942 0.50966 0.28674 0.51639 0.25981 0.51635 0.26077 0.51622 0.26065 0.51655 0.26094 0.51603 0.25710 0.51612 0.25732 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.104689 -0.350316 -0.431323 -0.378273 0.507618 0.456942 -0.323908 -0.323034 -0.457305 -0.401700 -0.382222 -0.420062 -0.678603 -0.675352 -0.228857 -0.232012 -0.232077 -0.249045 -0.248026 -0.245287 0.207634 0.202738 0.220029 0.173332 0.227823 0.185769 0.205930 0.184096 0.200289 0.231142 0.233834 0.242814 0.249505 0.226906 0.207689 0.204836 0.225499 0.218323 0.203592 0.223797 0.222874 0.223136 0.222506 0.226872 0.226565 0.00000 -2.04365946e-01 5.10705480e-02 -2.86356673e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5194 0.1298 -0.7278 0.9036 -118.0980 -117.3494 -116.4130 -1.2660 2.9621 -2.2616 -0.8112 -0.0626 0.8738 -1.2660 2.9621 -2.2616 62.1409 47.1843 7.9403 19.4274 -20.1426 -5.6838 28.4789 11.3498 13.5377 -8.0083 -5659.5361 -3147.0984 -682.2092 -193.7262 -10.1363 -24.1930 43.3908 33.5635 54.0675 -1558.9416 -1123.9738 -629.8068 12.8838 80.3722 -24.6539 0 -792.6499868 4.081E-9 1.405E-5 -0.6031273,-0.0465281,0.6496554,-0.9412595,2.2022595,-1.681481 C01 [X(C19H25N1)] -0.2043659 0.0510705 -0.2863567 @ -0.000036911 0.000003508 -0.000058115 -0.000011657 -0.000007131 0.000004743 0.000015933 0.000005714 0.000000139 -0.000041022 -0.000025924 0.000008991 0.000002974 0.000013125 -0.000004518 0.000021418 0.000010320 -0.000018915 0.000009402 0.000067309 0.000033242 0.000062597 -0.000029023 -0.000004339 0.000012687 -0.000024597 -0.000016638 -0.000022015 0.000002686 -0.000010225 0.000002384 -0.000010067 0.000008713 -0.000005936 -0.000011667 0.000011595 -0.000008598 0.000003244 -0.000008527 -0.000013100 0.000017533 0.000002695 0.000010331 0.000014359 0.000004732 0.000009133 -0.000016380 0.000011313 0.000006152 -0.000005776 0.000002057 -0.000008181 -0.000001138 0.000005588 0.000004076 0.000004455 -0.000016407 0.000006815 -0.000004096 -0.000006642 -0.000013087 -0.000008022 -0.000003913 0.000000497 -0.000002971 0.000013115 -0.000007944 -0.000008476 -0.000000566 0.000008212 0.000006125 0.000012542 0.000006761 0.000008950 -0.000007974 -0.000002656 -0.000008980 0.000009276 0.000002834 -0.000002307 -0.000004054 -0.000010979 0.000007355 0.000008922 -0.000009748 0.000000876 0.000000133 -0.000001043 0.000000244 0.000007519 0.000004148 -0.000009706 0.000004080 -0.000003430 0.000003946 -0.000005706 0.000003117 0.000000593 -0.000002833 -0.000014079 -0.000000283 0.000007558 0.000001324 0.000010282 0.000010738 -0.000002767 0.000002543 0.000009051 0.000004394 0.000015664 0.000003015 0.000004246 -0.000002350 0.000003370 0.000006109 0.000003850 0.000002985 0.000004917 -0.000002547 -0.000003151 -0.000002478 -0.000008810 -0.000000483 0.000004734 0.000001877 -0.000007162 -0.000000627 -0.000004045 -0.000000794 0.000006853 -0.000004084 -0.000005518 -0.000005791 -0.000006178 0.000000372 242.20999999999987 AuxInfo=1/0/N:13,14,7,8,19,20,15,17,16,18,9,11,10,12,3,4,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3/rA:45NCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s1;s1;s5;s6;s5;s6;s7;s8;s9;s10;s11;s12;s15s17;s16s18;s2;s3;s3;s4;s4;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000201147 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H25N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 242.20999999999987 0 1 AuxInfo=1/0/N:13,14,7,8,19,20,15,17,16,18,9,11,10,12,3,4,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3/rA:45NCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s1;s1;s5;s6;s5;s6;s7;s8;s9;s10;s11;s12;s15s17;s16s18;s2;s3;s3;s4;s4;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8641.inp" -scrdir="/scratch/" chk=000201147-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 000201147 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000182 0.000041 0.094700 0.025750 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.209716e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1478.7257312478 250 580 250 73 73 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.20999999999987 AuxInfo=1/0/N:13,14,7,8,19,20,15,17,16,18,9,11,10,12,3,4,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3/rA:45NCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s1;s1;s5;s6;s5;s6;s7;s8;s9;s10;s11;s12;s15s17;s16s18;s2;s3;s3;s4;s4;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.903697 0.000000 2.515169 1.555763 0.000000 1.486083 2.583093 1.543194 0.000000 4.462506 1.538521 2.550213 3.095102 0.000000 5.094572 1.538437 2.586530 3.954590 2.537671 0.000000 1.488406 4.565131 3.205532 2.474470 5.468106 5.567325 0.000000 1.488355 5.015365 3.786678 2.478378 5.219801 6.340409 2.477923 0.000000 4.960171 2.571204 3.535323 3.543164 1.417381 3.688977 5.972105 5.440569 0.000000 6.349653 2.548103 3.883991 5.094998 3.176177 1.420555 6.767484 7.546522 3.993208 0.000000 5.065091 2.571409 3.244585 3.930975 1.419461 3.071623 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4.390165 5.138186 5.210532 2.851924 5.163477 7.659943 6.555413 2.449696 5.441126 2.451665 6.055683 8.831689 5.921961 1.413187 6.505386 1.415420 7.028819 0.000000 7.682794 4.393699 5.242693 6.719264 5.131472 2.856074 7.949535 9.017292 6.220444 2.448311 5.200708 2.452869 8.716786 9.248570 7.184991 1.415456 6.319646 1.412159 7.233551 0.000000 4.119647 1.110885 2.159678 2.736629 2.142939 2.145605 4.566954 5.189152 2.600524 2.713019 3.444452 3.355510 5.930369 5.732692 4.011764 4.077017 4.601902 4.532533 4.833518 4.827150 0.000000 2.747850 2.181041 1.107787 2.181436 3.497692 2.741210 2.905210 4.199768 4.475165 4.018522 4.202840 2.830250 3.866925 4.879038 5.749540 5.015648 5.535417 4.124901 6.199122 5.064974 2.536181 0.000000 2.737749 2.202761 1.106204 2.156087 2.787614 2.918256 3.640102 3.883366 3.953775 4.301779 2.967230 2.913275 4.443790 3.973526 4.945252 5.322792 4.191775 4.277866 5.046579 5.318960 3.088099 1.779355 0.000000 2.165526 2.784317 2.189721 1.121815 3.408421 4.177045 2.638405 2.986741 3.540533 5.108750 4.524990 4.935874 4.153550 3.925669 4.709089 6.428044 5.485055 6.293986 5.568220 6.942052 2.467829 2.571053 3.088413 0.000000 2.114049 2.826113 2.165109 1.104141 2.740239 4.291885 3.387585 2.515648 2.971256 5.349833 3.440663 4.946643 4.627243 2.713473 3.802385 6.672216 4.175273 6.355019 4.335110 7.107177 3.082233 3.083393 2.472365 1.780899 0.000000 2.163615 5.111236 3.940023 2.939097 5.954520 6.220685 1.120638 2.670373 6.222192 7.300908 6.855863 6.531761 2.190978 4.185058 7.297161 8.452004 7.841031 7.799004 8.043487 8.678508 4.892371 3.701930 4.532569 2.713891 3.752997 0.000000 2.108034 4.018588 2.783201 2.520888 5.165044 4.829815 1.105671 3.395414 5.778870 5.976333 5.997223 4.939315 2.161836 4.621110 7.008454 6.993355 7.185403 6.131575 7.635987 7.066388 3.960001 2.170530 3.388666 2.547234 3.597563 1.780996 0.000000 2.164543 5.190122 4.192458 2.686844 5.306755 6.627725 2.926248 1.120558 5.242027 7.702817 5.997099 7.150608 3.879296 2.190452 5.875367 9.021270 6.554689 8.556618 6.503473 9.405742 5.157108 4.653785 4.507127 2.807199 2.598849 2.707063 3.772728 0.000000 2.107159 5.939440 4.599376 3.398337 6.264989 7.184545 2.536336 1.105352 6.531783 8.430922 6.743808 7.372799 2.732078 2.162297 7.223195 9.630705 7.410952 8.720261 7.637951 9.765098 6.097006 4.818077 4.653127 3.830487 3.593987 2.638512 3.611692 1.782123 0.000000 4.953353 2.768207 3.708394 3.514862 2.176963 3.956393 5.768352 5.443791 1.097639 4.152003 3.433181 5.259295 7.236120 5.678546 2.177823 5.526323 3.915259 6.403602 3.441715 6.522742 2.337606 4.497508 4.382426 3.164959 3.128778 5.846415 5.534608 5.075553 6.497413 0.000000 6.553261 2.724060 4.224394 5.178181 3.075504 2.176794 7.009950 7.634320 3.500847 1.097428 3.874189 3.429235 8.259965 7.949643 4.531680 2.174289 4.825561 3.911478 5.110477 3.440708 2.558031 4.489319 4.784931 5.018030 5.324626 7.400667 6.274373 7.634007 8.574081 3.503173 0.000000 5.152993 2.769260 3.208994 4.196598 2.179054 2.860790 6.230734 5.962502 3.432500 3.707065 1.096694 3.062342 7.095510 5.544362 3.918253 4.524492 2.175258 4.010745 3.442918 4.657440 3.814260 4.009516 2.666573 4.923765 3.904358 7.007507 5.944045 6.407314 6.888196 4.341020 4.133252 0.000000 4.664963 2.825302 2.589804 4.098445 3.804081 2.182753 5.054506 5.998095 5.168310 3.433932 3.819223 1.094932 5.619287 6.193075 6.239159 3.915645 5.170924 2.169398 6.245079 3.436883 3.685625 2.387804 2.270712 4.714823 4.599637 5.993424 4.387368 6.625854 6.627677 5.571422 4.343014 3.075261 0.000000 2.771796 5.643683 4.120606 3.964224 6.570366 6.282566 2.180279 3.602232 7.395067 7.624529 6.948917 5.910502 1.103882 4.438159 8.428540 8.485062 8.034180 6.984076 8.719676 8.208858 5.975001 3.648061 4.030921 4.529260 4.758491 3.106658 2.506747 4.485793 3.284267 7.429481 8.134144 6.631833 4.988115 0.000000 2.837033 6.507664 5.008272 4.279595 7.248557 7.441809 2.206847 2.944267 7.793175 8.742865 7.736081 7.320365 1.105123 3.989602 8.715416 9.760485 8.659331 8.509724 9.118063 9.662044 6.675931 4.751496 5.053755 4.670032 4.913799 2.572872 3.099592 3.663315 2.160769 7.715428 9.077681 7.627393 6.465390 1.785524 0.000000 3.477356 6.420625 5.023763 4.614262 7.479846 7.126113 2.189689 4.148759 8.107019 8.334475 8.124439 6.934876 1.106323 5.381602 9.229038 9.225845 9.239631 7.983956 9.750713 9.074225 6.451613 4.403621 5.279091 4.772712 5.525352 2.516352 2.495729 4.699723 3.639536 7.900914 8.724282 7.945209 6.169466 1.797582 1.784289 0.000000 2.776962 5.559751 4.326263 3.582424 5.472665 6.675187 3.990604 2.181336 5.958886 7.979300 5.422606 6.711149 4.173271 1.103910 6.366546 9.101368 5.861418 8.012269 6.322142 9.121389 6.119968 4.893275 3.833394 4.515698 3.295454 4.585139 4.750997 3.106714 2.501807 6.346641 8.232929 5.440630 5.901808 4.044059 3.840499 5.272179 0.000000 2.826413 4.721899 3.866155 2.907441 4.295760 6.039856 4.273533 2.205873 4.470748 7.176112 4.391581 6.430769 5.023629 1.104870 4.735261 8.422444 4.655396 7.797828 4.824446 8.701195 5.170525 4.720063 3.611027 3.697622 2.135116 4.662803 4.893233 2.576659 3.099170 4.862207 7.222935 4.747845 5.863188 5.078141 4.875136 6.082923 1.785526 0.000000 3.475556 6.330769 5.289697 4.127645 6.039441 7.664017 4.625624 2.189199 6.110569 8.842530 6.172163 7.971049 5.025745 1.106349 6.314997 10.092399 6.370065 9.339076 6.442246 10.320229 6.670786 5.951692 5.068465 4.759529 3.602969 4.816197 5.527139 2.509751 2.502304 6.355204 8.887770 6.476890 7.293706 5.247718 4.496009 6.042720 1.797217 1.784635 0.000000 6.538760 4.748997 5.593007 5.276534 3.453433 5.783692 7.655737 6.597172 2.178800 5.865633 3.917829 6.976141 9.027690 6.306053 1.096148 7.085716 3.438406 8.032396 2.179472 8.087319 4.688550 6.579279 5.900218 5.204906 4.445032 7.740902 7.646509 6.183976 7.685239 2.503987 5.188448 5.014362 7.255499 9.172905 9.299779 9.841934 7.012279 5.287141 6.700267 0.000000 8.482901 4.723351 6.009751 7.259971 5.192984 3.455547 8.795101 9.713429 5.856653 2.175435 5.528375 3.916943 9.831516 9.992156 6.717188 1.096109 6.432268 3.436011 6.981227 2.181290 4.789985 6.006540 6.348567 7.219771 7.518565 9.318287 7.916555 9.865688 10.577244 5.988961 2.500474 5.390003 5.011749 9.521361 10.756146 10.185593 10.087142 9.308411 10.997531 7.416102 0.000000 6.676271 4.745788 5.265332 5.741284 3.451189 5.097148 7.996603 7.014399 3.913778 5.565049 2.175464 5.509652 8.900221 6.165701 3.437155 6.342984 1.096172 6.293296 2.180048 6.679694 5.571980 6.247051 4.753303 6.418899 5.008112 8.638980 7.936823 7.301658 8.000766 5.011414 5.640387 2.500741 5.566225 8.523979 9.210105 9.863513 6.182897 5.162660 6.795737 4.346317 6.951708 0.000000 7.117518 4.773617 4.988870 6.525089 5.641964 3.451928 7.328416 8.478110 6.970732 3.910320 5.472604 2.177233 7.743179 8.646941 7.955391 3.436139 6.676619 1.096250 7.832987 2.177593 5.470595 4.645629 4.737486 7.006350 7.012365 8.242275 6.521658 9.098933 9.062622 7.382696 5.007708 4.609527 2.489730 7.022409 8.660637 8.104961 8.280524 8.283139 9.740902 8.971351 4.345389 6.871194 0.000000 7.270959 5.485996 6.195018 6.183858 3.947771 6.225006 8.606826 7.305284 3.444419 6.435803 3.445176 7.082235 9.749951 6.532398 2.181743 7.431196 2.183616 7.998918 1.095849 8.161929 5.907920 7.268149 6.049689 6.541800 5.241060 8.960118 8.648916 7.216557 8.368248 4.348256 6.069051 4.347958 7.262739 9.643912 9.962409 10.698652 6.940234 5.428928 6.912916 2.514768 7.836217 2.514562 8.775478 0.000000 8.720038 5.489472 6.308157 7.797360 6.188610 3.951922 8.937077 10.070300 7.256394 3.442748 6.175843 3.447133 9.630544 10.289391 8.166324 2.184086 7.220286 2.181528 8.155480 1.095849 5.899660 6.077779 6.340912 8.019719 8.194841 9.679262 8.028946 10.482583 10.791787 7.563067 4.347050 5.586506 4.340919 9.078247 10.594515 9.938143 10.116986 9.751620 11.365063 9.055717 2.517182 7.490635 2.513291 9.036190 0.000000 C19H25N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.20999999999987 AuxInfo=1/0/N:13,14,7,8,19,20,15,17,16,18,9,11,10,12,3,4,5,6,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3/rA:45NCCCC3C3CCC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s1;s1;s5;s6;s5;s6;s7;s8;s9;s10;s11;s12;s15s17;s16s18;s2;s3;s3;s4;s4;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3745778 0.2188279 0.1544181 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= 14535 NPrTT= 72885 LenC2= 12920 LenP2D= 40610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.59D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 242 243 244 245 245 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -792.287195672614 -792.419835642655 -0.132639970041 -792.644696678754 -0.224861036100 -792.643687313557 0.001009365198 -792.649470427080 -0.005783113523 -792.649872095788 -0.000401668709 -792.649897581617 -0.000025485829 -792.649901172331 -0.000003590714 -792.650025898820 -0.000124726489 -792.650026237314 -0.000000338494 -792.650026194458 0.000000042856 -792.650026433700 -0.000000239242 -792.650026444692 -0.000000010992 -792.650026445291 -0.000000000599 -792.650026445332 -0.000000000040 -792.650026445388 -0.000000000056 -792.650026445 16 7.882762639511e+02 -4.796461998896e+03 1.736809977252e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327060. IVT= 209560 IEndB= 209560 NGot= 939524096 MDV= 447103537 LenX= 447103537 LenY= 447040596 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= 31375 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500130607. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 3.29D+02 8.67D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 6.16D+01 1.51D+00. 135 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 2.14D-01 4.18D-02. 135 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 4.10D-05 5.86D-04. 66 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.13D-08 1.19D-05. 3 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 7.84D-13 5.74D-08. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 4.85D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 612 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.513 -13.518 228.507 3.069 -14.029 175.301 323.712 -22.656 385.417 8.681 -49.183 361.740 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4447.900S Sat Nov 4 08:23:29 2017 -13.97726 -9.91191 -9.91136 -9.91113 -9.91103 -9.91042 -9.90886 -9.90397 -9.90302 -9.90254 -9.90216 -9.90200 -9.90152 -9.90119 -9.89905 -9.89901 -9.89847 -9.88816 -9.87700 -9.87438 -0.82578 -0.78243 -0.76793 -0.72599 -0.67875 -0.67589 -0.67121 -0.66840 -0.66645 -0.63714 -0.59688 -0.55533 -0.55174 -0.54237 -0.53420 -0.53286 -0.50251 -0.49511 -0.46102 -0.45123 -0.42651 -0.41927 -0.40997 -0.40771 -0.39794 -0.39153 -0.38960 -0.38262 -0.37510 -0.36936 -0.36774 -0.36310 -0.35205 -0.34454 -0.32846 -0.32214 -0.32093 -0.31865 -0.31161 -0.30600 -0.30281 -0.30116 -0.29833 -0.29211 -0.28968 -0.28050 -0.27677 -0.27302 -0.22363 -0.22225 -0.22063 -0.20750 -0.15209 -0.03911 -0.03632 -0.03392 -0.02480 0.08663 0.08677 0.08794 0.09039 0.09621 0.09882 0.10257 0.10835 0.11453 0.12188 0.12706 0.12986 0.13457 0.13632 0.13932 0.14169 0.14314 0.15076 0.15345 0.15653 0.16411 0.17054 0.17305 0.17822 0.18287 0.18532 0.18903 0.19384 0.19645 0.20404 0.20847 0.21322 0.21661 0.22012 0.22350 0.22767 0.23915 0.24243 0.24528 0.24806 0.25935 0.27048 0.27503 0.27732 0.28156 0.28797 0.29309 0.30107 0.30527 0.31166 0.31773 0.32235 0.33146 0.33892 0.34209 0.34620 0.34914 0.35498 0.35902 0.36573 0.36795 0.37192 0.37355 0.37809 0.38751 0.39022 0.39927 0.40479 0.41208 0.41639 0.41742 0.42074 0.42856 0.43275 0.43506 0.44285 0.45256 0.45524 0.46198 0.47094 0.47840 0.48295 0.49281 0.50425 0.50904 0.52253 0.52538 0.53739 0.56606 0.57459 0.58597 0.58825 0.60615 0.61905 0.62390 0.63281 0.63783 0.65000 0.66098 0.67315 0.70051 0.70642 0.73368 0.74968 0.75972 0.76795 0.82275 0.84640 0.86720 0.89430 0.90773 0.91405 0.91896 0.92260 0.92966 0.94392 0.94708 0.96410 0.97348 0.98161 0.99258 1.01458 1.02834 1.04160 1.04839 1.05732 1.06222 1.07579 1.08834 1.09215 1.09741 1.10201 1.12332 1.12541 1.13174 1.14712 1.16796 1.18081 1.19879 1.20116 1.22766 1.25703 1.29351 1.30500 1.32902 1.34853 1.37759 1.39252 1.43239 1.48593 1.50629 1.52932 1.59179 22.30285 22.38803 22.51966 22.54657 22.56077 22.56270 22.56696 22.57527 22.59366 22.64192 22.65025 22.65465 22.66068 22.68602 22.69609 22.69878 22.73875 22.77997 22.79448 31.56504 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.104831 -0.350585 -0.431047 -0.378202 0.507772 0.456917 -0.323885 -0.323017 -0.457415 -0.401662 -0.382229 -0.419989 -0.678564 -0.675403 -0.228836 -0.231972 -0.232137 -0.249042 -0.248009 -0.245274 0.207671 0.202687 0.219951 0.173302 0.227824 0.185800 0.205907 0.184098 0.200295 0.231202 0.233849 0.242791 0.249460 0.226878 0.207675 0.204837 0.225505 0.218339 0.203598 0.223798 0.222855 0.223156 0.222504 0.226870 0.226556 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 N C C C C C C C C C C C C C C C C C C C -0.104831 -0.142914 -0.008408 0.022924 0.507772 0.456917 0.067822 0.061376 -0.226213 -0.167813 -0.139438 -0.170529 -0.039174 -0.027962 -0.005038 -0.009117 -0.008981 -0.026538 -0.021139 -0.018718 0.00000 -1.97708828e-01 7.83059516e-02 -2.84611536e-01 2.12512947e+02 -1.35178428e+01 2.28506829e+02 3.06853273e+00 -1.40293734e+01 1.75301224e+02 -7.4810 -0.0004 -0.0002 0.0001 5.9462 6.9788 15.3075 22.4593 33.5253 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3919 22.4060 33.5006 36.9641 50.1162 58.2261 78.5973 80.5503 101.5415 161.8057 179.2329 182.7013 216.2972 219.3957 249.3698 261.4312 285.9781 292.5470 319.3125 386.4111 402.3827 403.4949 428.8609 465.4530 471.2662 492.6272 560.4823 582.2733 614.2650 617.1805 630.9278 704.1630 706.5316 725.8309 748.8095 760.3801 777.3751 795.0050 795.7891 824.7052 849.8916 853.1297 853.9298 913.3344 922.0640 925.8588 975.8846 976.5962 986.6238 989.4399 990.7086 993.4059 993.5917 1008.8544 1027.7318 1029.1233 1041.4605 1058.3886 1073.9419 1079.8074 1081.5033 1084.7197 1091.1806 1111.3308 1154.5210 1170.6860 1171.5783 1187.6842 1190.1254 1192.7777 1203.8308 1206.3234 1228.9463 1246.2022 1278.9148 1288.2415 1295.0685 1303.7175 1313.4755 1335.5659 1340.1164 1362.1359 1368.2434 1377.7254 1382.3355 1383.9993 1385.8407 1387.4429 1436.9120 1440.7302 1458.5374 1460.5109 1465.5590 1471.1990 1478.4079 1479.9309 1483.4517 1484.9502 1487.9089 1491.8800 1590.1442 1592.6595 1608.8595 1614.1206 2834.3780 2844.5609 2857.7465 2961.3459 2982.2563 2982.7431 2984.6198 3027.7442 3031.6971 3039.0696 3058.3043 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