Gaussian 09 GINC-KIMIK2021 CBGUSER 000218284 EM64L-G09RevD.01 29-Nov-2017 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 252.18339999999984 1 1 AuxInfo=1/0/N:20,10,11,19,17,15,8,6,14,5,16,12,7,13,9,18,4,3,2,1/E:(2,3)/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.4,19.1/rA:41OO1N4NCCC3CC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s4s7s8;s3;s3;s7;s4s12;s12;s13;s14;s15s16;s1s2s16;s1;s19;s5;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s4;s14;s15;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14327.inp" -scrdir="/scratch/" chk=000218284.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 000218284 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 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 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 19 19 19 20 20 20 18 19 18 5 6 10 11 9 13 33 7 21 22 8 23 24 9 12 9 25 26 27 28 29 30 31 32 13 14 15 16 34 17 35 17 18 36 20 37 38 39 40 41 1.3749 1.4701 1.2081 1.5425 1.5384 1.5123 1.514 1.4009 1.4101 1.0057 1.48 1.1192 1.1169 1.5373 1.1144 1.1181 1.3937 1.4376 1.4857 1.1142 1.1172 1.1064 1.1106 1.1041 1.1068 1.1077 1.1068 1.4377 1.4071 1.4103 1.3865 1.0921 1.3805 1.0883 1.4271 1.4891 1.0984 1.5116 1.105 1.1053 1.0984 1.1016 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 5 5 5 6 6 10 9 9 13 3 3 3 7 7 21 3 3 3 8 8 23 5 5 9 6 6 6 9 9 25 4 4 7 3 3 3 27 27 28 3 3 3 30 30 31 7 7 13 4 4 12 12 12 16 13 13 17 14 14 17 15 15 16 1 1 2 1 1 1 20 20 37 19 19 19 39 39 40 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 6 10 11 10 11 11 13 33 33 7 21 22 21 22 22 8 23 24 23 24 24 9 12 12 9 25 26 25 26 26 7 8 8 27 28 29 28 29 29 30 31 32 31 32 32 13 14 14 12 15 15 16 34 34 17 35 35 17 18 18 16 36 36 2 16 16 20 37 38 37 38 38 39 40 41 40 41 41 117.5051 110.2532 109.7721 108.8886 110.4982 108.4716 108.916 107.919 126.2011 125.8726 110.0614 109.1787 109.6194 110.0059 111.1554 106.7483 113.3511 109.2237 108.0282 109.8883 109.23 106.9021 123.6701 128.4432 107.8579 110.2375 111.2142 108.6866 110.5332 111.2704 104.7745 109.6335 125.9033 124.419 111.6955 111.1308 112.0059 106.393 107.5851 107.7587 111.957 111.6504 111.9436 106.9709 107.2597 106.74 106.46 134.2585 119.2809 108.1279 129.7489 122.1229 118.2335 121.0757 120.6907 117.2097 121.2491 121.541 121.8818 121.3567 116.7614 121.271 120.6634 118.0655 122.467 110.304 127.2269 109.9264 100.4666 108.288 113.5908 112.7653 111.0004 111.3141 111.3607 112.1062 106.9058 107.5968 107.2951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 19 19 18 18 18 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 10 10 10 13 13 33 33 9 9 33 33 3 3 21 21 22 22 3 3 3 23 23 23 24 24 24 5 5 12 12 5 5 9 9 6 6 25 25 26 26 7 7 14 14 7 7 13 13 4 4 12 12 12 12 34 34 13 13 35 35 14 14 18 18 14 14 17 17 1 1 1 37 37 37 38 38 38 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 18 18 19 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 2 16 20 37 38 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 7 8 7 8 12 15 12 15 9 12 9 12 9 12 9 25 26 9 25 26 9 25 26 4 8 4 8 13 14 13 14 4 7 4 7 4 7 4 15 4 15 16 34 16 34 17 35 17 35 17 18 17 18 16 36 16 36 15 36 15 36 1 2 1 2 39 40 41 39 40 41 39 40 41 1.203 -179.2905 77.0677 -162.9416 -46.5261 48.7421 -72.0974 171.2941 -73.2146 165.9459 49.3375 167.6358 46.7963 -69.8122 -61.5903 175.5242 59.593 59.936 -62.9495 -178.8807 179.2619 56.3764 -59.5548 -65.7299 52.9166 173.5064 172.4597 -68.8938 51.6959 53.4029 172.0494 -67.3608 -62.3081 57.6014 177.2065 57.6946 177.6041 -62.7908 178.0093 -62.0812 57.5238 0.3835 178.042 179.4474 -2.8942 -0.4196 179.7587 -179.4874 0.6909 -21.9537 160.2427 98.3878 -79.4159 -143.5955 38.6008 41.414 -81.5496 163.6121 163.9318 40.9682 -73.8702 -79.0908 157.9456 43.1072 -178.387 3.9122 -0.1942 -177.895 178.0133 -1.681 -0.0664 -179.7607 169.6911 -12.9825 -66.9478 110.3785 49.0304 -133.6433 0.2991 -179.8628 -179.9519 -0.1137 179.8284 -0.072 0.1644 -179.7359 179.834 -0.3093 0.034 179.8907 -0.1446 179.992 179.7561 -0.1073 -0.0094 179.9276 -179.8656 0.0713 0.0673 -179.8713 179.9367 -0.0019 0.6418 -179.8811 -179.2283 0.2487 171.8646 -68.9413 51.2847 60.2006 179.3947 -60.3793 -67.1978 51.9964 172.2223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66913 LenC2= 11412 LenP2D= 36280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.35D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00236 0.00426 0.00585 0.00713 0.00729 0.00909 0.01305 0.01319 0.01593 0.01626 0.01659 0.01692 0.01739 0.01767 0.01941 0.02001 0.02037 0.02133 0.02148 0.02184 0.02885 0.03707 0.04524 0.04600 0.04747 0.04829 0.05082 0.05489 0.05603 0.05666 0.05744 0.05789 0.05793 0.05856 0.05866 0.05984 0.06061 0.06901 0.07795 0.08381 0.08818 0.08923 0.09448 0.11420 0.11746 0.13342 0.13756 0.14360 0.15802 0.15900 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16069 0.16087 0.16488 0.19110 0.21301 0.22444 0.23505 0.23646 0.24159 0.24511 0.24694 0.24967 0.25068 0.25216 0.26889 0.27409 0.27636 0.28313 0.29984 0.31110 0.31311 0.31652 0.31766 0.31858 0.31903 0.32142 0.32206 0.32609 0.32846 0.32937 0.32950 0.32982 0.33005 0.33084 0.33141 0.33228 0.33463 0.33518 0.33859 0.33871 0.33915 0.34127 0.34598 0.35017 0.35441 0.37207 0.37854 0.40414 0.41549 0.41969 0.43493 0.43828 0.44792 0.46690 0.46815 0.48462 0.51133 0.92703 RFO step: Lambda=-2.63095999D-07. 1 2 3 0.00150811 0.00000179 0.00000000 0.00000309 0.00000277 0.00000277 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 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 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 D115 2.63712 2.83607 2.37133 2.93657 2.93300 2.88535 2.88209 2.64014 2.65213 1.92599 2.83245 2.09296 2.08916 2.91336 2.08462 2.08522 2.63556 2.73983 2.83873 2.09444 2.09277 2.08016 2.07617 2.08054 2.08001 2.08059 2.08017 2.72302 2.67498 2.66859 2.66672 2.06683 2.65232 2.06807 2.70371 2.82717 2.06823 2.89133 2.08173 2.08568 2.08914 2.08338 2.08581 2.02801 1.90279 1.92256 1.90213 1.93579 1.89477 1.90530 1.90672 2.19351 2.18296 1.92599 1.84563 1.86459 1.97430 1.96377 1.88255 1.97378 1.86383 1.84166 1.94607 1.93015 1.90374 2.14855 2.25148 1.88302 1.90403 1.93451 1.86576 1.94993 1.95636 1.85134 1.90202 2.19937 2.17993 1.89482 1.90437 1.90412 1.91182 1.91748 1.93079 1.90794 1.90165 1.90769 1.91414 1.91726 1.91503 1.85535 2.34229 2.08554 1.87764 2.27204 2.13351 2.06732 2.13869 2.07716 2.04715 2.12743 2.10861 2.11362 2.12350 2.04606 2.11924 2.10901 2.05494 2.15700 1.95409 2.17207 1.93590 1.80457 1.88890 1.95988 1.94434 1.92436 1.90904 1.93741 1.94046 1.88485 1.88601 1.90451 0.01259 -3.13691 1.48658 -2.69237 -0.65130 0.85364 -1.28724 2.99362 -1.27424 2.86806 0.86573 2.91905 0.77817 -1.22416 -1.12104 3.01518 0.99092 0.99882 -1.14815 3.11078 3.09213 0.94516 -1.07910 -1.19869 0.88394 2.99518 2.97629 -1.22427 0.88697 0.88927 2.97190 -1.20005 -1.14783 0.94376 3.03629 0.92260 3.01420 -1.17646 3.03481 -1.15678 0.93574 0.00867 3.08693 -3.13662 -0.05836 -0.00684 3.13510 3.13842 -0.00282 -0.37213 2.78891 1.69146 -1.43069 -2.45285 0.70819 0.78395 -1.37021 2.90290 2.88465 0.73048 -1.27959 -1.27711 2.85192 0.84184 -3.13265 0.07140 -0.00694 -3.08607 3.12716 -0.01138 0.00268 -3.13585 2.94946 -0.26517 -1.18875 1.87981 0.88655 -2.32808 0.00251 -3.13939 3.14159 -0.00032 3.14113 0.00659 0.00292 -3.13163 3.13904 -0.00263 -0.00216 3.13935 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0.00013 0.00008 0.00015 0.00009 0.00016 0.00004 -0.00001 -0.00003 -0.00008 -0.00011 -0.00006 -0.00017 -0.00013 -0.00032 -0.00037 -0.00025 -0.00030 0.00192 0.00167 0.00152 0.00174 0.00149 0.00134 0.00180 0.00155 0.00140 -0.00030 0.00049 0.00003 -0.00007 -0.00006 -0.00013 0.00002 -0.00001 0.00002 0.00000 -0.00007 -0.00002 0.00003 -0.00019 0.00001 -0.00001 -0.00002 0.00003 0.00005 0.00002 -0.00003 -0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00002 -0.00006 -0.00004 0.00005 0.00001 0.00002 0.00001 -0.00003 0.00009 0.00000 -0.00013 -0.00005 -0.00005 0.00001 0.00007 -0.00003 0.00031 0.00004 -0.00033 0.00022 -0.00029 0.00018 0.00020 0.00000 -0.00004 0.00004 -0.00021 0.00040 -0.00008 0.00004 -0.00010 -0.00004 -0.00045 0.00006 0.00013 0.00010 0.00007 0.00010 0.00016 -0.00019 0.00003 -0.00023 -0.00006 0.00018 0.00001 0.00017 -0.00005 -0.00001 0.00011 -0.00008 0.00007 -0.00004 0.00009 0.00005 0.00000 -0.00017 0.00003 0.00003 0.00003 -0.00004 -0.00002 -0.00004 -0.00004 0.00001 0.00003 0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00004 0.00000 0.00002 -0.00002 -0.00006 0.00001 0.00005 0.00005 -0.00007 0.00002 0.00005 0.00019 -0.00024 -0.00041 0.00015 0.00011 0.00008 -0.00007 0.00015 0.00037 -0.00034 0.00014 -0.00029 0.00016 -0.00005 -0.00044 -0.00033 0.00289 0.00287 0.00316 -0.00016 -0.00034 -0.00045 0.00039 0.00021 0.00010 0.00021 0.00003 -0.00009 -0.00099 -0.00087 -0.00107 -0.00156 -0.00144 -0.00165 -0.00138 -0.00126 -0.00147 -0.00045 -0.00038 -0.00055 -0.00009 -0.00001 -0.00018 -0.00026 -0.00018 -0.00035 -0.00111 -0.00112 -0.00113 -0.00084 -0.00084 -0.00085 -0.00096 -0.00097 -0.00098 0.00043 0.00073 -0.00006 0.00023 -0.00031 -0.00039 0.00018 0.00010 0.00095 0.00111 0.00135 0.00151 0.00125 0.00141 0.00116 0.00134 0.00134 0.00100 0.00118 0.00118 0.00124 0.00142 0.00142 -0.00025 -0.00055 -0.00038 -0.00068 0.00005 0.00033 0.00019 0.00047 -0.00093 -0.00059 -0.00116 -0.00082 -0.00110 -0.00076 0.00007 0.00015 -0.00016 -0.00008 -0.00023 -0.00028 0.00007 0.00003 0.00010 0.00018 0.00000 0.00008 0.00001 0.00011 0.00005 0.00015 0.00008 0.00005 0.00000 -0.00003 -0.00009 -0.00005 -0.00018 -0.00015 -0.00050 -0.00039 -0.00041 -0.00029 0.00241 0.00208 0.00187 0.00243 0.00210 0.00190 0.00222 0.00190 0.00169 2.63682 2.83656 2.37136 2.93650 2.93293 2.88522 2.88211 2.64013 2.65214 1.92599 2.83237 2.09295 2.08919 2.91317 2.08463 2.08521 2.63554 2.73986 2.83878 2.09446 2.09275 2.08014 2.07620 2.08054 2.07998 2.08059 2.08016 2.72304 2.67492 2.66855 2.66677 2.06684 2.65234 2.06808 2.70368 2.82726 2.06823 2.89121 2.08168 2.08563 2.08915 2.08345 2.08578 2.02833 1.90282 1.92222 1.90235 1.93550 1.89495 1.90550 1.90672 2.19346 2.18299 1.92578 1.84603 1.86451 1.97434 1.96367 1.88252 1.97333 1.86390 1.84179 1.94617 1.93022 1.90384 2.14871 2.25129 1.88305 1.90380 1.93445 1.86594 1.94994 1.95654 1.85129 1.90201 2.19948 2.17985 1.89488 1.90433 1.90422 1.91187 1.91748 1.93062 1.90797 1.90168 1.90772 1.91410 1.91725 1.91499 1.85531 2.34230 2.08557 1.87765 2.27206 2.13348 2.06734 2.13871 2.07712 2.04714 2.12745 2.10860 2.11355 2.12351 2.04611 2.11928 2.10894 2.05496 2.15705 1.95428 2.17183 1.93549 1.80472 1.88901 1.95997 1.94427 1.92451 1.90941 1.93707 1.94061 1.88457 1.88617 1.90446 0.01216 -3.13724 1.48947 -2.68951 -0.64814 0.85348 -1.28758 2.99316 -1.27385 2.86827 0.86583 2.91926 0.77820 -1.22424 -1.12202 3.01431 0.98985 0.99726 -1.14959 3.10913 3.09075 0.94390 -1.08056 -1.19914 0.88356 2.99463 2.97620 -1.22428 0.88679 0.88902 2.97172 -1.20040 -1.14894 0.94264 3.03516 0.92177 3.01335 -1.17731 3.03384 -1.15775 0.93476 0.00910 3.08766 -3.13668 -0.05813 -0.00715 3.13471 3.13860 -0.00272 -0.37118 2.79002 1.69281 -1.42918 -2.45160 0.70960 0.78511 -1.36887 2.90423 2.88564 0.73167 -1.27842 -1.27587 2.85334 0.84326 -3.13290 0.07085 -0.00732 -3.08675 3.12721 -0.01105 0.00287 -3.13538 2.94853 -0.26576 -1.18991 1.87898 0.88545 -2.32884 0.00259 -3.13925 3.14143 -0.00040 3.14090 0.00631 0.00299 -3.13160 3.13914 -0.00245 -0.00215 3.13944 -0.00305 -3.13946 3.13179 -0.00462 0.00213 -3.14127 -3.13947 0.00032 0.00046 -3.13939 3.13709 -0.00275 0.00356 3.13728 -3.13305 0.00067 3.05768 -1.14770 0.97570 1.04822 3.12603 -1.03376 -1.12034 0.95747 3.08086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000021 0.007930 0.001508 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.135653e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 19 19 19 20 20 20 18 19 18 5 6 10 11 9 13 33 7 21 22 8 23 24 9 12 9 25 26 27 28 29 30 31 32 13 14 15 16 34 17 35 17 18 36 20 37 38 39 40 41 1.3955 1.5008 1.2549 1.554 1.5521 1.5269 1.5251 1.3971 1.4034 1.0192 1.4989 1.1075 1.1055 1.5417 1.1031 1.1034 1.3947 1.4499 1.5022 1.1083 1.1074 1.1008 1.0987 1.101 1.1007 1.101 1.1008 1.441 1.4155 1.4122 1.4112 1.0937 1.4035 1.0944 1.4307 1.4961 1.0945 1.53 1.1016 1.1037 1.1055 1.1025 1.1038 -DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 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 18 5 5 5 6 6 10 9 9 13 3 3 3 7 7 21 3 3 3 8 8 23 5 5 9 6 6 6 9 9 25 4 4 7 3 3 3 27 27 28 3 3 3 30 30 31 7 7 13 4 4 12 12 12 16 13 13 17 14 14 17 15 15 16 1 1 2 1 1 1 20 20 37 19 19 19 39 39 40 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 6 10 11 10 11 11 13 33 33 7 21 22 21 22 22 8 23 24 23 24 24 9 12 12 9 25 26 25 26 26 7 8 8 27 28 29 28 29 29 30 31 32 31 32 32 13 14 14 12 15 15 16 34 34 17 35 35 17 18 18 16 36 36 2 16 16 20 37 38 37 38 38 39 40 41 40 41 41 116.1965 109.0217 110.1543 108.9838 110.9126 108.5625 109.1659 109.2468 125.6787 125.0742 110.351 105.7467 106.833 113.1192 112.5158 107.8624 113.0893 106.7896 105.5192 111.5018 110.5892 109.0762 123.1028 129.0006 107.8892 109.0929 110.8395 106.9002 111.7227 112.0914 106.0742 108.9776 126.0144 124.9008 108.5649 109.1123 109.0983 109.5393 109.8636 110.6259 109.317 108.9568 109.3026 109.6719 109.8511 109.7229 106.3036 134.2036 119.4926 107.5806 130.1781 122.2412 118.4485 122.538 119.0123 117.2928 121.8926 120.8147 121.1014 121.6676 117.2304 121.4232 120.8374 117.7393 123.5868 111.9612 124.4502 110.9192 103.3945 108.2261 112.2931 111.4026 110.2575 109.3799 111.0054 111.1804 107.9942 108.0604 109.1206 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 19 18 18 18 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 10 10 10 13 13 33 33 9 9 33 33 3 3 21 21 22 22 3 3 3 23 23 23 24 24 24 5 5 12 12 5 5 9 9 6 6 25 25 26 26 7 7 14 14 7 7 13 13 4 4 12 12 12 12 34 34 13 13 35 35 14 14 18 18 14 14 17 17 1 1 1 37 37 37 38 38 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 18 18 19 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 2 16 20 37 38 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 7 8 7 8 12 15 12 15 9 12 9 12 9 12 9 25 26 9 25 26 9 25 26 4 8 4 8 13 14 13 14 4 7 4 7 4 7 4 15 4 15 16 34 16 34 17 35 17 35 17 18 17 18 16 36 16 36 15 36 15 36 1 2 1 2 39 40 41 39 40 41 39 40 0.7216 -179.7316 85.1748 -154.2617 -37.3167 48.9102 -73.7532 171.5216 -73.0087 164.3279 49.6027 167.2494 44.586 -70.1392 -64.2308 172.757 56.7757 57.228 -65.7842 178.2345 177.1659 54.1537 -61.8276 -68.6798 50.646 171.6109 170.5289 -70.1453 50.8196 50.9516 170.2775 -68.7577 -65.7659 54.0737 173.9666 52.8613 172.7009 -67.4062 173.8817 -66.2787 53.6142 0.4968 176.8682 -179.7152 -3.3438 -0.3922 179.6279 179.8182 -0.1617 -21.3215 159.7927 96.9134 -81.9724 -140.538 40.5762 44.917 -78.5074 166.3237 165.278 41.8536 -73.3153 -73.1729 163.4028 48.2338 -179.4877 4.0909 -0.3976 -176.819 179.1728 -0.6518 0.1536 -179.671 168.9918 -15.193 -68.1103 107.7049 50.7954 -133.3894 0.1441 -179.8741 179.9996 -0.0185 179.9736 0.3776 0.167 -179.4289 179.8537 -0.1509 -0.1237 179.8718 -0.175 -179.8842 179.4355 -0.2737 0.1174 -179.9841 -179.8782 0.0203 0.0311 -179.8704 179.7527 -0.1488 0.2328 179.775 -179.4871 0.055 175.0542 -65.8774 55.7958 59.9192 178.9876 -59.3392 -64.318 54.7504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18339999999984 AuxInfo=1/0/N:20,10,11,19,17,15,8,6,14,5,16,12,7,13,9,18,4,3,2,1/E:(2,3)/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.4,19.1/rA:41OO1N4NCCC3CC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s4s7s8;s3;s3;s7;s4s12;s12;s13;s14;s15s16;s1s2s16;s1;s19;s5;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s4;s14;s15;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265572 0.000000 7.003898 8.395398 0.000000 6.254186 6.450720 4.213417 0.000000 5.529362 6.962363 1.542524 3.703595 0.000000 7.897205 9.029456 1.538393 3.827406 2.527639 0.000000 5.211051 6.202006 2.477133 2.284099 1.480048 2.835511 0.000000 7.734996 8.501428 2.570005 2.571175 3.055227 1.537346 2.547683 0.000000 6.364206 7.023970 2.840085 1.400905 2.533831 2.480107 1.393733 1.485710 0.000000 7.293960 8.596374 1.512325 4.483132 2.498957 2.506630 3.062399 3.027147 3.290468 0.000000 7.707440 9.353359 1.513973 5.664308 2.486670 2.476820 3.785303 3.874365 4.280832 2.462468 0.000000 4.096729 4.813840 3.855603 2.305827 2.627396 4.251596 1.437644 3.725423 2.288713 4.243983 5.089216 0.000000 4.950506 5.040734 4.694544 1.410113 3.753089 4.695902 2.303255 3.714615 2.272999 4.963088 6.074866 1.437669 0.000000 2.689781 3.641003 4.767472 3.628878 3.343419 5.425108 2.621100 5.083789 3.681661 5.119420 5.787024 1.407069 2.454690 0.000000 4.797935 4.259572 6.078618 2.553548 5.051382 6.099763 3.654400 5.053877 3.656057 6.270223 7.438614 2.492408 1.410305 2.875955 0.000000 2.351291 2.419397 6.088862 4.156555 4.702925 6.632912 3.803938 6.085841 4.612808 6.350095 7.162988 2.397497 2.766314 1.386489 2.446925 0.000000 3.657555 2.879527 6.645727 3.742599 5.409498 6.920240 4.209122 6.076345 4.606069 6.845780 7.885646 2.806000 2.382236 2.459467 1.380464 1.427073 0.000000 1.374859 1.208051 7.236169 5.645670 5.787828 7.929743 5.115791 7.504992 6.049069 7.479194 8.157601 3.781346 4.253311 2.507703 3.770583 1.489121 2.483499 0.000000 1.470116 2.717363 8.286511 7.720456 6.827119 9.260569 6.636827 9.174100 7.822178 8.552885 8.856178 5.563169 6.402974 4.156223 6.147408 3.728304 4.908557 2.432770 0.000000 2.441511 3.135873 8.903727 8.326619 7.544480 9.966152 7.327180 9.818742 8.474579 8.923027 9.519903 6.245177 7.010492 4.884702 6.678274 4.378521 5.429180 3.097844 1.511619 0.000000 5.605147 7.126838 2.183150 4.231907 1.119158 2.868688 2.139257 3.583510 3.123100 3.453457 2.618686 3.088456 4.224961 3.633074 5.459217 4.965884 5.738292 5.953660 6.839115 7.742520 0.000000 4.980010 6.622772 2.187174 4.392824 1.116877 3.492063 2.152001 4.012822 3.380620 2.661137 2.813426 2.869001 4.174360 3.170547 5.333975 4.539614 5.455971 5.426469 6.180276 6.783383 1.794526 0.000000 8.940182 10.096130 2.176610 4.707034 3.491162 1.114445 3.895390 2.184285 3.428685 2.772542 2.680330 5.310823 5.689120 6.487989 7.083025 7.697452 7.955940 8.994829 10.287333 10.943563 3.833124 4.337516 0.000000 7.947072 9.112216 2.163654 4.154392 2.741489 1.118077 3.123420 2.178483 2.890462 3.460638 2.689637 4.458387 4.940363 5.558049 6.307434 6.758592 7.079915 8.014315 9.283938 10.138171 2.626093 3.793038 1.793494 0.000000 8.277609 8.963510 3.024302 2.954383 3.730862 2.200999 3.216275 1.114160 2.147066 2.931823 4.332404 4.291064 4.151016 5.639260 5.409739 6.577881 6.484396 8.002025 9.712869 10.212401 4.450174 4.521442 2.431869 3.091314 0.000000 8.424594 9.044199 3.501125 2.860065 3.933936 2.170709 3.351662 1.117152 2.158608 4.097676 4.636063 4.384707 4.137607 5.762089 5.368671 6.658964 6.496452 8.104797 9.874649 10.601971 4.239937 4.968726 2.602850 2.393044 1.767544 0.000000 7.035199 8.505095 2.179071 5.238858 2.811778 3.481696 3.584304 4.078362 4.121483 1.106399 2.677849 4.574233 5.478383 5.179457 6.700632 6.415347 7.082419 7.377827 8.180968 8.445866 3.741442 2.515758 3.748828 4.315664 4.001489 5.163050 0.000000 6.937735 7.998084 2.175198 3.724252 2.700660 2.843212 2.701042 2.762830 2.756076 1.110584 3.440909 3.686293 4.198902 4.646605 5.438440 5.745108 6.083157 6.945615 8.251930 8.550490 3.777931 2.881648 3.265207 3.840183 2.492794 3.865781 1.775129 0.000000 8.393175 9.652149 2.181196 5.121977 3.478496 2.714914 4.000363 3.286908 3.943766 1.104138 2.794929 5.231391 5.799507 6.185372 7.112555 7.388779 7.794379 8.551010 9.649327 9.985557 4.329030 3.725909 2.520987 3.743715 2.939826 4.238343 1.783647 1.789005 0.000000 7.831261 9.498707 2.184056 5.918466 2.771718 2.723072 4.055476 4.176951 4.559310 3.447147 1.106765 5.317838 6.308032 5.976467 7.653778 7.341371 8.079289 8.306826 8.955063 9.770878 2.435615 3.251878 3.006574 2.458582 4.843093 4.742822 3.725613 4.321405 3.798804 0.000000 7.355990 9.166512 2.180921 6.229932 2.728707 3.463970 4.153061 4.732618 4.906508 2.747636 1.107654 5.287120 6.433210 5.744740 7.729055 7.124742 8.004003 7.961740 8.389307 8.979317 2.890471 2.599694 3.723323 3.703781 5.132307 5.587427 2.494982 3.730919 3.212606 1.779741 0.000000 8.757658 10.371240 2.183929 6.299210 3.473777 2.765030 4.639426 4.199104 4.904788 2.714674 1.106816 6.000741 6.871503 6.785713 8.260076 8.148239 8.800030 9.182064 9.906787 10.510769 3.680236 3.805934 2.496750 3.101332 4.465952 4.889909 2.981720 3.775328 2.590563 1.782382 1.777124 0.000000 7.107369 7.078373 4.950659 1.005737 4.622449 4.332993 3.252674 2.893256 2.153681 5.146883 6.403001 3.277896 2.159170 4.546132 2.913742 4.905713 4.248905 6.382768 8.561959 9.136337 5.129872 5.354325 5.074952 4.664506 3.089437 2.884442 5.980581 4.347994 5.636085 6.651488 7.049453 6.935422 0.000000 2.339355 3.946924 4.676209 4.487274 3.194570 5.571923 2.975581 5.523050 4.255023 5.077473 5.455265 2.181456 3.455849 1.092063 3.967858 2.158841 3.450136 2.739028 3.696329 4.488747 3.370102 2.741480 6.606301 5.663375 6.109860 6.278622 4.949614 4.804568 6.178475 5.621025 5.233909 6.498840 5.454002 0.000000 5.772953 4.933279 6.827080 2.880636 5.935456 6.664624 4.483409 5.449860 4.193066 6.968618 8.238300 3.481044 2.183052 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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 1.13232 0.85935 0.94406 0.88909 1.15559 1.04803 1.24267 0.35668 0.20667 0.45831 1.13244 0.85921 0.97230 0.83917 1.13013 1.24908 1.03404 0.22870 0.39275 0.36638 1.15945 0.83086 0.83162 0.76592 1.00294 0.99623 0.99719 0.17821 0.17808 0.13753 1.15911 0.83114 0.82332 0.74720 0.97414 1.00570 1.14683 0.14913 0.18218 0.43882 1.17433 0.81402 0.72994 0.70621 0.71594 0.96028 0.95572 0.03141 0.15617 0.22119 1.17438 0.81412 0.73371 0.64767 0.89157 0.77443 0.94071 0.16742 0.00845 0.21324 1.17414 0.81386 0.73472 0.38636 0.91591 0.87608 0.87753 -0.09301 -0.05326 0.24832 1.17417 0.81422 0.71643 0.67191 0.89136 0.88173 0.93407 0.10453 0.12871 0.21253 1.17427 0.81402 0.74625 0.32763 0.89814 0.84592 0.85182 -0.05635 0.02847 0.18961 1.17425 0.81426 0.73237 0.71626 0.98253 0.98509 0.71507 0.22658 0.21330 0.03976 1.17427 0.81424 0.73440 0.70783 0.94124 0.80951 0.92734 0.19025 0.10712 0.18417 1.17425 0.81376 0.74571 0.45863 0.92324 0.89753 0.82751 -0.08166 -0.13885 0.19528 1.17434 0.81389 0.76120 0.31728 0.83912 0.91667 0.83217 -0.02681 -0.02284 0.18148 1.17430 0.81386 0.74595 0.59763 0.91794 0.94929 0.77239 0.10863 0.22513 0.21999 1.17429 0.81409 0.74653 0.54032 0.91198 0.94065 0.79892 0.00980 0.17363 0.23561 1.17430 0.81385 0.75282 0.45806 0.90495 0.91414 0.81041 -0.12540 -0.14888 0.20097 1.17437 0.81399 0.75380 0.57730 0.95750 0.90727 0.75186 0.11709 0.08634 0.20501 1.17448 0.81373 0.80032 0.22091 0.93072 0.81439 0.75549 0.09845 0.09235 0.15409 1.17443 0.81417 0.75365 0.59385 0.77151 0.87503 0.93619 0.09355 0.13079 0.11036 1.17419 0.81439 0.72738 0.67093 0.92775 0.93800 0.87190 0.20936 0.22516 0.12375 0.50283 0.21731 0.50400 0.22086 0.50580 0.21710 0.50440 0.20654 0.50748 0.22741 0.50023 0.22763 0.50400 0.22487 0.50071 0.19862 0.50559 0.22121 0.50398 0.21839 0.50342 0.22144 0.50413 0.22115 0.49381 0.18099 0.51158 0.21056 0.51498 0.22745 0.50632 0.21104 0.51544 0.26751 0.51031 0.25344 0.50884 0.25582 0.50780 0.22965 0.51117 0.26692 -17.3378 4.5688 0.2975 17.9322 -42.0192 -79.5039 -111.3478 -5.6087 -0.9203 5.7438 35.6044 -1.8803 -33.7242 -5.6087 -0.9203 5.7438 -273.8576 -59.5499 20.7848 -44.3431 112.2620 24.5004 -14.6775 -4.5295 -3.7628 -5.1403 -6075.1138 -1672.5513 -378.2854 -70.8558 109.0867 -139.7008 -15.8767 113.1506 -88.9860 -1146.2671 -1200.4816 -380.1612 8.1660 26.1689 -64.6091 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:20,10,11,19,17,15,8,6,14,5,16,12,7,13,9,18,4,3,2,1/E:(2,3)/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.4,19.1/rA:41OO1N4NCCC3CC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s4s7s8;s3;s3;s7;s4s12;s12;s13;s14;s15s16;s1s2s16;s1;s19;s5;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s4;s14;s15;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336571 0.000000 7.124720 8.503814 0.000000 6.322606 6.475336 4.224302 0.000000 5.638561 7.065448 1.553966 3.708864 0.000000 7.997101 9.103557 1.552075 3.824794 2.529018 0.000000 5.301713 6.269176 2.506284 2.272516 1.498868 2.842434 0.000000 7.845510 8.574377 2.581176 2.583895 3.074138 1.541682 2.568877 0.000000 6.454307 7.078594 2.856895 1.397103 2.544620 2.479602 1.394678 1.502191 0.000000 7.426887 8.710521 1.526861 4.491081 2.526091 2.536141 3.101444 3.025684 3.309638 0.000000 7.840219 9.485188 1.525134 5.686355 2.506547 2.498412 3.823626 3.895954 4.307468 2.487240 0.000000 4.175686 4.864167 3.896941 2.295143 2.661565 4.269452 1.449856 3.755473 2.299888 4.292432 5.142305 0.000000 5.028036 5.072100 4.728305 1.403445 3.783916 4.707765 2.313314 3.737814 2.283469 4.995801 6.121223 1.440958 0.000000 2.760390 3.698981 4.816710 3.628703 3.383415 5.451052 2.639627 5.121921 3.700577 5.179713 5.849032 1.415537 2.467482 0.000000 4.869090 4.273930 6.115600 2.553650 5.087795 6.112564 3.667994 5.075747 3.667575 6.304456 7.489816 2.498335 1.412156 2.891452 0.000000 2.397338 2.436576 6.161642 4.179533 4.768134 6.682269 3.847132 6.145971 4.655497 6.428940 7.249354 2.428639 2.797207 1.411168 2.472012 0.000000 3.705307 2.870432 6.703672 3.761533 5.462738 6.955315 4.240109 6.122469 4.638288 6.904380 7.957545 2.824609 2.404537 2.474727 1.403547 1.430741 0.000000 1.395502 1.254856 7.316944 5.675549 5.859493 7.986474 5.165141 7.571988 6.097760 7.569145 8.253070 3.818646 4.291462 2.538969 3.807398 1.496073 2.498821 0.000000 1.500786 2.768694 8.469789 7.813841 6.995675 9.415166 6.772417 9.327640 7.949863 8.749155 9.061231 5.675874 6.500476 4.260375 6.224340 3.785098 4.954879 2.459450 0.000000 2.496615 3.332459 9.044929 8.465087 7.675559 10.102272 7.462893 9.974305 8.619117 9.079021 9.659032 6.382181 7.162727 5.012394 6.842584 4.507537 5.576295 3.225158 1.530026 0.000000 5.769420 7.300565 2.139073 4.278529 1.107549 2.825886 2.185614 3.600195 3.155054 3.435185 2.559698 3.176046 4.312234 3.732106 5.560656 5.096760 5.860548 6.089953 7.061407 7.912632 0.000000 5.144777 6.786642 2.152211 4.399897 1.105536 3.465319 2.176674 4.004291 3.384327 2.639929 2.789394 2.932539 4.224729 3.259707 5.398791 4.651051 5.546639 5.551898 6.412084 6.956208 1.788860 0.000000 9.025704 10.165154 2.148248 4.722992 3.464543 1.103132 3.896636 2.200087 3.439137 2.783825 2.639915 5.325886 5.708991 6.505605 7.104887 7.742653 7.994517 9.043907 10.427908 11.063744 3.741932 4.274766 0.000000 7.962021 9.109939 2.131432 4.113831 2.667842 1.103449 3.056918 2.188805 2.845151 3.452441 2.685389 4.403096 4.896676 5.503761 6.266154 6.732135 7.049877 7.991140 9.352424 10.185643 2.516670 3.701090 1.797263 0.000000 8.378629 9.034043 2.999547 2.990602 3.724060 2.195660 3.229698 1.108331 2.171957 2.886439 4.314533 4.319298 4.184639 5.672249 5.444555 6.637101 6.537597 8.066020 9.855244 10.358813 4.434385 4.478591 2.453493 3.097063 0.000000 8.539717 9.122410 3.494773 2.893541 3.945009 2.143802 3.369599 1.107449 2.175851 4.079555 4.636453 4.419270 4.174227 5.805010 5.406948 6.728159 6.557390 8.180042 10.028188 10.765732 4.256936 4.957132 2.587537 2.408667 1.770463 0.000000 7.193343 8.664166 2.147840 5.266259 2.816276 3.476603 3.627547 4.073612 4.147577 1.100771 2.631579 4.643429 5.538616 5.264715 6.770847 6.525858 7.176954 7.501628 8.409255 8.627387 3.686882 2.484251 3.714942 4.259330 3.965032 5.138952 0.000000 7.020522 8.063106 2.153337 3.711908 2.674193 2.848472 2.693109 2.748784 2.748705 1.098661 3.435138 3.690309 4.200200 4.658862 5.443594 5.780462 6.106645 6.990093 8.390177 8.673884 3.727566 2.818258 3.283918 3.794758 2.465967 3.843528 1.796583 0.000000 8.523977 9.757612 2.154874 5.097216 3.475918 2.690251 4.007749 3.227966 3.923201 1.100974 2.788052 5.256595 5.804735 6.231375 7.122163 7.454971 7.835789 8.634186 9.848203 10.154300 4.267370 3.692619 2.489471 3.702006 2.845525 4.152795 1.802059 1.808700 0.000000 7.984220 9.638706 2.155964 5.893942 2.778489 2.660559 4.061648 4.134701 4.534153 3.442767 1.100695 5.350945 6.323204 6.035931 7.678817 7.425234 8.137652 8.411037 9.187929 9.937975 2.380584 3.251723 2.871325 2.380353 4.765462 4.675442 3.678605 4.278207 3.743010 0.000000 7.417303 9.234671 2.151560 6.191633 2.674319 3.455141 4.123511 4.716316 4.876872 2.764024 1.101001 5.269099 6.413146 5.733794 7.713745 7.138079 8.004580 7.986248 8.533166 9.048793 2.755091 2.508001 3.684488 3.646140 5.087780 5.553253 2.452252 3.700267 3.242944 1.799900 0.000000 8.859152 10.464677 2.155841 6.288014 3.465339 2.783650 4.645155 4.191689 4.900537 2.663663 1.100779 6.018068 6.879944 6.812875 8.270841 8.197705 8.832533 9.242109 10.083008 10.611777 3.617676 3.739617 2.466255 3.144367 4.405620 4.870868 2.854347 3.713041 2.512962 1.801699 1.800533 0.000000 7.183048 7.098414 4.965433 1.019189 4.638114 4.334385 3.253762 2.901352 2.156758 5.149970 6.430056 3.278976 2.156918 4.556452 2.910501 4.933444 4.268928 6.418075 8.657394 9.285637 5.186875 5.367495 5.100053 4.647046 3.126238 2.918434 6.006125 4.337870 5.601531 6.627752 7.021526 6.927738 0.000000 2.383934 3.998300 4.754990 4.500894 3.260153 5.626017 3.016947 5.585527 4.294114 5.172385 5.546955 2.205764 3.478155 1.093720 3.984505 2.164424 3.456165 2.745393 3.794685 4.575523 3.482801 2.868393 6.645880 5.630323 6.161700 6.339969 5.064236 4.843931 6.263963 5.721284 5.253274 6.559669 5.478202 0.000000 5.841422 4.930307 6.870973 2.899338 5.980046 6.685971 4.506769 5.479194 4.215748 7.005528 8.296081 3.496594 2.196552 3.985809 1.094378 3.466057 2.177450 4.676140 7.130321 7.703037 6.462121 6.368848 7.617582 6.862808 5.756006 5.655589 7.559356 6.088286 7.725741 8.481304 8.603243 9.010638 2.867829 5.078737 0.000000 4.021082 2.503701 7.795646 4.704285 6.548079 8.032153 5.333911 7.149103 5.681389 7.958148 9.045582 3.918014 3.411697 3.444332 2.177760 2.168536 1.094461 2.649507 5.030792 5.571609 6.922508 6.593362 9.066102 8.116290 7.529538 7.533248 8.205608 7.130475 8.881960 9.218911 9.068546 9.923390 5.076562 4.326722 2.525180 0.000000 2.057152 3.759783 8.416653 8.232813 6.950153 9.422420 6.943003 9.509309 8.205227 8.802827 8.831067 6.006765 6.991553 4.619489 6.888339 4.426354 5.704696 3.280290 1.101607 2.198471 6.884668 6.329062 10.410963 9.284762 10.097627 10.215218 8.404023 8.577526 9.898812 8.888591 8.238024 9.868129 9.130952 3.939417 7.851039 5.900977 0.000000 2.122885 2.448795 9.200789 8.144958 7.688739 10.026216 7.328870 9.846367 8.420965 9.547923 9.850588 6.132129 6.787117 4.745022 6.324113 4.017609 4.983195 2.576930 1.103695 2.188969 7.701223 7.216287 11.073757 9.904279 10.413956 10.462152 9.292105 9.136065 10.645728 9.910198 9.394364 10.892637 8.922851 4.456995 7.134532 4.860388 1.809315 0.000000 3.447328 4.141444 10.029985 9.553741 8.660534 11.119656 8.515130 11.041868 9.694788 10.080623 10.561790 7.453395 8.244092 6.068897 7.892234 5.551857 6.593153 4.200013 2.164656 1.105525 8.841135 7.912886 12.074475 11.171954 11.440512 11.831131 9.579410 9.717314 11.153490 10.815282 9.899446 11.517537 10.374647 5.580621 8.729959 6.508120 2.533586 2.550094 0.000000 2.811057 2.866266 9.301913 8.282734 7.956725 10.280509 7.554764 9.990453 8.595001 9.240176 10.062704 6.367755 6.951941 5.060284 6.459367 4.322332 5.167404 3.050720 2.183055 1.102475 8.294040 7.296966 11.250277 10.427042 10.308537 10.761664 8.857285 8.713963 10.297563 10.390518 9.523675 10.990245 9.025172 4.848641 7.219761 5.009844 3.112246 2.512747 1.786245 0.000000 2.734409 4.014275 8.482416 8.315899 7.203728 9.648001 7.133121 9.607892 8.332847 8.414527 9.030430 6.197641 7.099282 4.896279 6.960999 4.658402 5.817941 3.627293 2.186233 1.103765 7.509712 6.377928 10.553257 9.802471 9.933017 10.473682 7.867998 8.067518 9.469453 9.390781 8.350843 9.936907 9.176616 4.337108 7.876537 5.979810 2.556422 3.108459 1.788037 1.797481 0.000000 0.6187877 0.1653248 0.1363925 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= 236 236 236 236 236 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 13203 NPrTT= 66913 LenC2= 11356 LenP2D= 36016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.74D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 236 236 236 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -880.531377321719 -879.956368686663 0.575008635056 -880.578694156007 -0.622325469344 -880.854570091946 -0.275875935939 -880.851016863277 0.003553228670 -880.884365745120 -0.033348881844 -880.887719808499 -0.003354063379 -880.887973614639 -0.000253806140 -880.888003792221 -0.000030177582 -880.888008414458 -0.000004622237 -880.887972810117 0.000035604341 -880.887971380840 0.000001429278 -880.887973514299 -0.000002133459 -880.887973570862 -0.000000056563 -880.887973636065 -0.000000065203 -880.887973643160 -0.000000007095 -880.887973643542 -0.000000000382 -880.887973643597 -0.000000000055 -880.887973643581 0.000000000017 -880.887973644 19 8.770313039218e+02 -5.118209337641e+03 1.817650675985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.82122557e+00 1.79750956e+00 1.17050343e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016620774 0.009285477 0.004338932 0.058853443 -0.038360986 -0.012121157 -0.003204602 0.009842415 0.002674558 0.008443264 0.021196457 0.005256888 0.011414785 0.005926818 0.009586871 -0.010713798 -0.011778711 0.012505592 -0.000882422 -0.011361680 -0.005167250 -0.008411926 -0.010664666 -0.007204761 0.006014347 -0.001241032 0.002260639 0.003263311 -0.001783516 -0.024128601 -0.008424126 0.017820419 0.009553774 -0.001853217 -0.007755494 -0.001777580 -0.004472197 -0.004870334 -0.001451345 -0.013420389 0.010926864 0.003179671 -0.016208210 -0.007395444 -0.001058371 0.016091366 -0.009873295 -0.003582116 0.017624609 0.003673875 0.000276592 -0.050040814 0.023680723 0.009092543 -0.001883662 0.005003822 0.009039014 0.008847136 -0.000005235 -0.009887322 -0.007325242 0.003062359 -0.006329664 -0.008716798 -0.002491177 0.000981590 0.007798502 0.004104931 -0.000544653 0.002968811 0.005201553 -0.008417143 -0.000432848 0.001738354 0.002510301 0.000183887 0.006554798 -0.000758663 -0.000341342 -0.000878374 0.007453714 -0.002106058 0.002208615 0.007886006 -0.000628927 -0.000523287 0.006654445 0.002438799 -0.005537312 -0.003764999 0.002547569 -0.006374244 -0.002648288 0.002987812 -0.005594314 -0.002809678 -0.003524410 -0.010890040 -0.002890456 0.002942999 0.000460905 0.000217093 0.000504888 -0.004093996 -0.001165212 -0.001595741 0.002066982 0.000594487 0.007696701 0.001355577 -0.000603607 0.001585420 0.002401612 -0.000698539 0.002994492 0.003169888 0.002138554 0.000475821 -0.001650687 0.001116466 -0.004870461 0.003441382 -0.000308326 0.058853443 0.010756107 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -880.899967741063 -880.899987044357 -0.000019303294 -880.899986381847 0.000000662510 -880.899987216511 -0.000000834664 -880.899987295921 -0.000000079410 -880.899987306295 -0.000000010375 -880.899987307703 -0.000000001408 -880.899987307823 -0.000000000120 -880.899987307821 0.000000000002 -880.899987308 9 8.765366220402e+02 -5.090727600993e+03 1.804244708234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.874338 -18.828397 -14.285167 -14.166753 -10.115253 -10.108739 -10.103336 -10.100285 -10.097960 -10.075565 -10.068970 -10.055233 -10.037273 -10.025001 -10.021007 -10.012491 -10.011521 -10.010539 -10.002158 -9.954230 -1.086704 -1.074578 -1.024428 -0.998065 -0.890357 -0.881890 -0.863592 -0.836489 -0.811650 -0.801358 -0.783892 -0.759388 -0.746016 -0.721159 -0.689944 -0.665897 -0.652987 -0.645796 -0.622799 -0.616927 -0.611409 -0.592391 -0.584619 -0.565769 -0.555572 -0.547290 -0.544219 -0.531550 -0.520467 -0.518059 -0.516301 -0.513745 -0.501034 -0.499969 -0.491808 -0.487857 -0.481738 -0.474627 -0.469011 -0.465792 -0.459641 -0.434531 -0.427553 -0.412105 -0.404281 -0.394292 -0.386907 -0.364009 -0.360848 -0.324763 -0.312881 -0.300795 -0.299112 -0.168246 -0.151124 -0.137785 -0.103835 -0.092820 -0.085500 -0.081368 -0.081062 -0.068838 -0.061391 -0.048631 -0.033681 -0.028451 -0.022072 -0.019201 -0.017599 -0.009748 -0.002451 0.012686 0.015868 0.024841 0.028762 0.030956 0.035622 0.039684 0.044365 0.047248 0.057894 0.068533 0.072213 0.078670 0.081290 0.085663 0.090019 0.091878 0.102469 0.107747 0.116718 0.120811 0.130573 0.134144 0.137174 0.141259 0.144386 0.149742 0.154076 0.163517 0.164194 0.172081 0.174398 0.178433 0.185478 0.189729 0.193057 0.202304 0.209479 0.214873 0.217605 0.230437 0.235793 0.242543 0.249593 0.255079 0.257217 0.261948 0.266511 0.276462 0.282510 0.294655 0.299407 0.305972 0.310960 0.312894 0.318714 0.334834 0.341668 0.350224 0.361154 0.371479 0.379310 0.382604 0.397821 0.408262 0.419486 0.431294 0.436456 0.464544 0.471502 0.477339 0.492263 0.505413 0.530551 0.547084 0.554237 0.562165 0.584799 0.617079 0.635974 0.648119 0.663701 0.670726 0.674024 0.709570 0.726714 0.744588 0.751708 0.757313 0.766218 0.782141 0.804103 0.810074 0.812202 0.829788 0.843505 0.868895 0.881616 0.887080 0.893085 0.902089 0.914377 0.931484 0.951493 0.956624 0.960734 0.965115 0.980565 0.990515 1.004297 1.019532 1.021526 1.029190 1.032038 1.033728 1.051757 1.079636 1.094665 1.117983 1.136869 1.166645 1.192689 1.212187 1.222924 1.268491 1.332024 1.358897 1.398796 1.413794 1.611317 1.691082 22.205935 22.339271 22.382570 22.407313 22.413677 22.422913 22.426077 22.455991 22.488351 22.520768 22.532158 22.551907 22.568575 22.631969 22.670499 22.711619 31.290117 31.395170 41.446613 41.488965 29.115889 29.116966 22.050071 22.044887 15.957673 15.956699 15.955871 15.955541 15.955857 15.954756 15.956205 15.953803 15.952170 15.952052 15.959680 15.953391 15.953633 15.954656 15.954707 15.956766 1.765149 2.482516 1.812361 2.807994 1.471025 1.601382 1.501435 1.424178 1.581013 1.623799 1.594517 1.589330 1.563495 1.553873 1.619096 1.420313 1.412699 1.484866 1.433793 1.248404 1.362120 1.260754 1.606354 1.238855 1.131725 1.278754 1.506469 1.217047 1.227083 1.333418 1.341922 1.147551 1.301939 1.323234 1.411121 1.373224 1.375569 1.300183 1.481884 1.915174 1.533660 1.591836 1.361838 1.321858 1.412340 1.322039 1.473195 1.206235 1.763534 2.296496 1.418447 1.414696 2.415245 1.657772 1.769697 1.665718 1.626684 1.590813 1.681207 1.817707 1.577821 1.889131 1.402331 1.235197 1.204674 1.215301 1.155477 1.369142 1.702030 1.369123 1.299269 1.508761 1.307857 1.310240 1.429350 1.388512 1.559797 1.490312 1.169876 1.363770 1.538516 1.541750 1.575894 1.524747 1.615261 2.002718 1.415814 1.238029 1.232212 1.287636 1.321687 1.284446 1.651623 1.696457 1.479036 1.745098 1.782374 1.771621 1.461151 2.008166 1.792586 1.498673 1.630436 1.407924 1.155725 1.388223 1.409747 1.490170 1.578962 1.494657 1.537055 1.567484 1.989871 1.560541 1.638903 1.723926 1.524498 2.110397 2.107285 1.556704 1.745783 1.691624 1.979007 2.038229 1.623946 1.791580 2.062754 2.071631 2.202389 2.496370 1.867277 2.150779 2.047698 2.039970 2.036259 1.880571 1.690679 1.809516 2.175229 2.125303 2.656514 2.125275 2.195453 2.612533 2.991422 2.324155 2.345595 2.224259 2.823966 2.316966 2.383684 2.819335 2.649082 2.565320 2.428948 2.887324 2.595837 2.708441 2.802214 2.835858 2.715716 2.891034 2.779076 2.963665 2.858361 2.765173 2.951205 2.939895 2.785547 2.788950 2.877900 2.799861 2.839837 2.769473 2.616096 2.733564 2.761816 2.833763 2.766188 2.638237 2.782325 2.546075 2.719835 2.604249 2.708671 2.910208 2.698102 2.696494 2.624511 2.668114 2.685693 2.952839 3.226235 3.141163 2.942845 3.080717 3.183639 3.049587 3.578015 4.026570 5.040229 5.356610 57.407255 57.394759 57.408176 57.400571 57.407756 57.405272 57.405999 57.401800 57.405091 57.406070 57.389829 57.381111 57.392911 57.400505 57.391385 57.388315 80.069686 80.071892 105.848569 105.840068 8.765366220403D+02 PT2639.700S 2017-11-29T11:55:17.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O N N 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 -0.292757 -0.204205 -0.078036 -0.457556 -0.465205 -0.365715 0.119337 -0.529670 0.180235 -0.599467 -0.590376 0.184594 0.213503 -0.525119 -0.345818 0.244785 -0.344520 0.145056 -0.253529 -0.682795 0.279864 0.275137 0.277096 0.289063 0.265114 0.272134 0.271135 0.300665 0.273199 0.277635 0.275136 0.274717 0.325203 0.277860 0.257566 0.282636 0.217048 0.236252 0.235340 0.262550 0.221909 1.00000 -10.10874 -10.10334 -10.10029 -10.09796 -10.07556 -10.06897 -10.05523 -10.03727 -10.02500 -10.02101 -10.01249 -10.01152 -10.01054 -10.00216 -9.95423 -1.08670 -1.07458 -1.02443 -0.99806 -0.89036 -0.88189 -0.86359 -0.83649 -0.81165 -0.80136 -0.78389 -0.75939 -0.74602 -0.72116 -0.68994 -0.66590 -0.65299 -0.64580 -0.62280 -0.61693 -0.61141 -0.59239 -0.58462 -0.56577 -0.55557 -0.54729 -0.54422 -0.53155 -0.52047 -0.51806 -0.51630 -0.51375 -0.50103 -0.49997 -0.49181 -0.48786 -0.48174 -0.47463 -0.46901 -0.46579 -0.45964 -0.43453 -0.42755 -0.41210 -0.40428 -0.39429 -0.38691 -0.36401 -0.36085 -0.32476 -0.31288 -0.30079 -0.29911 -0.16825 -0.15112 -0.13779 -0.10383 -0.09282 -0.08550 -0.08137 -0.08106 -0.06884 -0.06139 -0.04863 -0.03368 -0.02845 -0.02207 -0.01920 -0.01760 -0.00975 -0.00245 0.01269 0.01587 0.02484 0.02876 0.03096 0.03562 0.03968 0.04437 0.04725 0.05789 0.06853 0.07221 0.07867 0.08129 0.08566 0.09002 0.09188 0.10247 0.10775 0.11672 0.12081 0.13057 0.13414 0.13717 0.14126 0.14439 0.14974 0.15408 0.16352 0.16419 0.17208 0.17440 0.17843 0.18548 0.18973 0.19306 0.20230 0.20948 0.21487 0.21761 0.23044 0.23579 0.24254 0.24959 0.25508 0.25722 0.26195 0.26651 0.27646 0.28251 0.29466 0.29941 0.30597 0.31096 0.31289 0.31871 0.33483 0.34167 0.35022 0.36115 0.37148 0.37931 0.38260 0.39782 0.40826 0.41949 0.43129 0.43646 0.46454 0.47150 0.47734 0.49226 0.50541 0.53055 0.54708 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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 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 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 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 1.13239 0.85930 0.94790 0.90327 1.13674 1.03949 1.24001 0.35533 0.22289 0.45963 1.13254 0.85914 0.97597 0.86022 1.12097 1.22460 1.02815 0.25912 0.39820 0.37911 1.15949 0.83082 0.83129 0.77393 0.99757 0.98964 0.99135 0.19021 0.18506 0.15228 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0.89534 0.90927 0.80654 -0.13022 -0.15108 0.20551 1.17440 0.81401 0.75479 0.58604 0.95340 0.90349 0.74510 0.11662 0.08483 0.20626 1.17458 0.81377 0.79911 0.26671 0.91612 0.79877 0.74029 0.08813 0.09102 0.16613 1.17446 0.81418 0.75222 0.60783 0.74186 0.89460 0.93195 0.09329 0.12780 0.11897 1.17422 0.81440 0.72773 0.67531 0.92255 0.92703 0.87075 0.20434 0.21234 0.13132 0.50937 0.21452 0.50970 0.21793 0.51137 0.21500 0.51113 0.19794 0.50934 0.22524 0.50380 0.22263 0.50736 0.22894 0.50574 0.19602 0.50795 0.22612 0.50732 0.22083 0.50686 0.22329 0.50711 0.22395 0.48789 0.18258 0.51050 0.21281 0.51191 0.23374 0.50708 0.20645 0.51582 0.26028 0.50973 0.24663 0.50593 0.26320 0.50788 0.23809 0.50881 0.27081 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.296935 -0.238007 -0.101638 -0.458370 -0.456471 -0.373190 0.109882 -0.513548 0.176151 -0.572419 -0.559405 0.179394 0.218656 -0.524413 -0.344396 0.255056 -0.338945 0.145374 -0.257153 -0.659993 0.276108 0.272369 0.273627 0.290930 0.265419 0.273572 0.263694 0.298245 0.265927 0.271850 0.269846 0.268941 0.329525 0.276687 0.254346 0.286471 0.223907 0.243639 0.230862 0.254027 0.220381 1.00000 -6.87949900e+00 1.82314056e+00 1.08654838e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -17.4859 4.6340 0.2762 18.0917 -39.3025 -79.4284 -112.0947 -4.2476 -0.3511 5.7565 37.6394 -2.4866 -35.1528 -4.2476 -0.3511 5.7565 -273.9451 -58.1104 20.4903 -42.7240 123.6148 25.3965 -15.0489 -4.5500 -4.3214 -3.9818 -6156.8620 -1700.6318 -377.9263 -26.1904 128.0597 -136.8481 -10.8739 109.0545 -78.4409 -1170.5421 -1241.1917 -388.4550 13.0072 31.3273 -65.0766 0 -880.8999873 7.847E-9 3.279E-5 27.9839645,-1.8487148,-26.1352497,-3.1579718,-0.261053,4.2798517 C01 [X(C16H21N2O2)] -6.759909 1.4656062 0.1867162 @ -0.000085354 -0.000130174 -0.000075376 0.000063874 -0.000071765 -0.000014775 -0.000000314 -0.000003243 0.000009987 0.000020320 0.000041493 -0.000002782 -0.000002385 -0.000002970 0.000021388 0.000007761 -0.000043377 0.000006652 -0.000066619 0.000010708 -0.000046657 -0.000019178 0.000028324 0.000013443 0.000012914 -0.000007578 -0.000023519 0.000037452 -0.000045446 0.000011906 -0.000029383 0.000026136 0.000021295 0.000046673 0.000012405 0.000025048 -0.000001329 -0.000009158 0.000014674 -0.000036301 -0.000003422 0.000017987 -0.000023589 -0.000012880 0.000016930 -0.000008409 -0.000051503 -0.000017741 0.000015711 0.000019016 0.000008364 -0.000070381 0.000151627 0.000071984 0.000093224 0.000076174 0.000051369 -0.000019225 0.000055065 0.000032303 0.000042514 -0.000002352 -0.000014788 -0.000012270 0.000001698 -0.000019167 -0.000004461 -0.000000451 -0.000007880 0.000010491 0.000004524 -0.000011232 0.000004502 0.000011566 -0.000000770 -0.000008707 0.000003769 -0.000008139 -0.000003595 -0.000013831 -0.000005112 -0.000005701 -0.000029741 -0.000000598 0.000005583 -0.000017664 -0.000008121 -0.000008166 0.000005744 -0.000025814 -0.000006419 -0.000005942 -0.000004017 0.000006827 0.000001526 -0.000004851 -0.000005549 -0.000015047 0.000000923 0.000000924 0.000007603 -0.000004854 0.000005423 -0.000005988 0.000002581 -0.000001491 -0.000000423 0.000005959 0.000016663 0.000002407 -0.000014294 0.000014772 0.000034001 -0.000003569 0.000019130 -0.000014707 -0.000021146 -0.000002352 -0.000015410 0.000004070 -0.000003580 0.000009289 -0.000001662 252.18339999999984 AuxInfo=1/0/N:20,10,11,19,17,15,8,6,14,5,16,12,7,13,9,18,4,3,2,1/E:(2,3)/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.4,19.1/rA:41OO1N4NCCC3CC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s4s7s8;s3;s3;s7;s4s12;s12;s13;s14;s15s16;s1s2s16;s1;s19;s5;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s4;s14;s15;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000218284 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H21N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 1 1 AuxInfo=1/0/N:20,10,11,19,17,15,8,6,14,5,16,12,7,13,9,18,4,3,2,1/E:(2,3)/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.4,19.1/rA:41OO1N4NCCC3CC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s4s7s8;s3;s3;s7;s4s12;s12;s13;s14;s15s16;s1s2s16;s1;s19;s5;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s4;s14;s15;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22892.inp" -scrdir="/scratch/" chk=000218284-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 000218284 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 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 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000195 0.000049 0.025428 0.007397 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.070602e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1529.0462883364 242 564 242 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:20,10,11,19,17,15,8,6,14,5,16,12,7,13,9,18,4,3,2,1/E:(2,3)/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.4,19.1/rA:41OO1N4NCCC3CC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s4s7s8;s3;s3;s7;s4s12;s12;s13;s14;s15s16;s1s2s16;s1;s19;s5;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s4;s14;s15;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336571 0.000000 7.124720 8.503814 0.000000 6.322606 6.475335 4.224302 0.000000 5.638560 7.065448 1.553967 3.708864 0.000000 7.997101 9.103557 1.552075 3.824794 2.529018 0.000000 5.301713 6.269176 2.506284 2.272516 1.498868 2.842435 0.000000 7.845510 8.574377 2.581176 2.583896 3.074139 1.541682 2.568878 0.000000 6.454306 7.078593 2.856896 1.397102 2.544620 2.479603 1.394679 1.502192 0.000000 7.426887 8.710521 1.526861 4.491082 2.526092 2.536142 3.101444 3.025684 3.309639 0.000000 7.840219 9.485188 1.525134 5.686354 2.506546 2.498412 3.823625 3.895954 4.307468 2.487240 0.000000 4.175685 4.864167 3.896941 2.295143 2.661565 4.269452 1.449856 3.755474 2.299888 4.292433 5.142305 0.000000 5.028035 5.072099 4.728305 1.403445 3.783917 4.707766 2.313314 3.737815 2.283469 4.995801 6.121223 1.440957 0.000000 2.760390 3.698980 4.816710 3.628703 3.383415 5.451052 2.639627 5.121921 3.700576 5.179713 5.849032 1.415536 2.467481 0.000000 4.869090 4.273929 6.115599 2.553650 5.087795 6.112564 3.667993 5.075747 3.667575 6.304456 7.489816 2.498334 1.412156 2.891451 0.000000 2.397338 2.436576 6.161642 4.179533 4.768134 6.682269 3.847132 6.145971 4.655496 6.428941 7.249354 2.428639 2.797206 1.411168 2.472012 0.000000 3.705307 2.870431 6.703672 3.761532 5.462738 6.955315 4.240109 6.122469 4.638287 6.904380 7.957545 2.824609 2.404536 2.474727 1.403547 1.430741 0.000000 1.395502 1.254855 7.316945 5.675549 5.859493 7.986475 5.165141 7.571988 6.097760 7.569146 8.253070 3.818646 4.291462 2.538969 3.807398 1.496074 2.498821 0.000000 1.500786 2.768694 8.469789 7.813842 6.995675 9.415166 6.772417 9.327641 7.949863 8.749155 9.061231 5.675874 6.500476 4.260375 6.224341 3.785098 4.954879 2.459450 0.000000 2.496616 3.332459 9.044929 8.465087 7.675559 10.102273 7.462893 9.974306 8.619116 9.079022 9.659032 6.382181 7.162727 5.012394 6.842584 4.507538 5.576296 3.225159 1.530026 0.000000 5.769420 7.300565 2.139073 4.278528 1.107549 2.825886 2.185614 3.600195 3.155054 3.435185 2.559699 3.176046 4.312234 3.732106 5.560655 5.096759 5.860547 6.089953 7.061407 7.912632 0.000000 5.144777 6.786642 2.152211 4.399897 1.105535 3.465319 2.176673 4.004291 3.384326 2.639929 2.789394 2.932539 4.224728 3.259707 5.398791 4.651051 5.546639 5.551898 6.412084 6.956209 1.788860 0.000000 9.025704 10.165154 2.148248 4.722992 3.464544 1.103132 3.896636 2.200087 3.439138 2.783825 2.639915 5.325887 5.708991 6.505605 7.104887 7.742653 7.994517 9.043908 10.427909 11.063744 3.741933 4.274766 0.000000 7.962020 9.109938 2.131432 4.113831 2.667842 1.103449 3.056919 2.188805 2.845151 3.452441 2.685389 4.403096 4.896676 5.503761 6.266154 6.732135 7.049876 7.991140 9.352424 10.185643 2.516670 3.701090 1.797263 0.000000 8.378629 9.034043 2.999546 2.990602 3.724060 2.195660 3.229698 1.108330 2.171958 2.886439 4.314533 4.319298 4.184640 5.672249 5.444555 6.637101 6.537597 8.066021 9.855244 10.358813 4.434385 4.478591 2.453492 3.097062 0.000000 8.539717 9.122410 3.494772 2.893541 3.945009 2.143802 3.369599 1.107448 2.175852 4.079554 4.636452 4.419271 4.174228 5.805010 5.406948 6.728159 6.557391 8.180043 10.028188 10.765732 4.256936 4.957132 2.587537 2.408667 1.770463 0.000000 7.193343 8.664166 2.147840 5.266260 2.816276 3.476603 3.627547 4.073612 4.147577 1.100771 2.631579 4.643430 5.538616 5.264715 6.770847 6.525858 7.176955 7.501628 8.409255 8.627387 3.686882 2.484251 3.714943 4.259331 3.965032 5.138951 0.000000 7.020522 8.063106 2.153337 3.711908 2.674194 2.848472 2.693109 2.748784 2.748705 1.098662 3.435137 3.690310 4.200201 4.658862 5.443594 5.780462 6.106645 6.990093 8.390177 8.673885 3.727566 2.818258 3.283917 3.794759 2.465967 3.843528 1.796583 0.000000 8.523976 9.757612 2.154874 5.097216 3.475918 2.690252 4.007749 3.227967 3.923201 1.100974 2.788052 5.256595 5.804736 6.231375 7.122163 7.454971 7.835789 8.634186 9.848202 10.154300 4.267371 3.692619 2.489472 3.702007 2.845525 4.152795 1.802058 1.808700 0.000000 7.984219 9.638705 2.155963 5.893942 2.778488 2.660560 4.061647 4.134702 4.534154 3.442767 1.100695 5.350945 6.323204 6.035930 7.678817 7.425233 8.137651 8.411037 9.187928 9.937974 2.380584 3.251722 2.871326 2.380353 4.765462 4.675442 3.678605 4.278207 3.743011 0.000000 7.417302 9.234670 2.151561 6.191633 2.674318 3.455141 4.123511 4.716316 4.876872 2.764023 1.101001 5.269099 6.413145 5.733793 7.713744 7.138078 8.004579 7.986248 8.533166 9.048793 2.755091 2.508000 3.684489 3.646140 5.087779 5.553252 2.452252 3.700266 3.242944 1.799900 0.000000 8.859151 10.464677 2.155840 6.288013 3.465338 2.783650 4.645154 4.191689 4.900537 2.663662 1.100778 6.018067 6.879944 6.812874 8.270840 8.197704 8.832533 9.242109 10.083008 10.611777 3.617676 3.739617 2.466255 3.144367 4.405620 4.870867 2.854346 3.713041 2.512962 1.801699 1.800533 0.000000 7.183048 7.098414 4.965433 1.019189 4.638114 4.334385 3.253763 2.901352 2.156758 5.149970 6.430056 3.278976 2.156919 4.556452 2.910501 4.933444 4.268927 6.418075 8.657395 9.285638 5.186875 5.367495 5.100053 4.647046 3.126238 2.918435 6.006126 4.337871 5.601532 6.627752 7.021525 6.927738 0.000000 2.383933 3.998299 4.754990 4.500894 3.260153 5.626017 3.016946 5.585527 4.294113 5.172386 5.546955 2.205764 3.478154 1.093720 3.984505 2.164423 3.456164 2.745394 3.794685 4.575523 3.482801 2.868394 6.645880 5.630324 6.161700 6.339969 5.064236 4.843931 6.263964 5.721283 5.253274 6.559669 5.478202 0.000000 5.841421 4.930306 6.870972 2.899338 5.980046 6.685971 4.506769 5.479194 4.215747 7.005529 8.296081 3.496594 2.196551 3.985808 1.094378 3.466057 2.177449 4.676139 7.130321 7.703037 6.462120 6.368848 7.617582 6.862808 5.756007 5.655590 7.559356 6.088287 7.725741 8.481304 8.603242 9.010638 2.867829 5.078736 0.000000 4.021082 2.503701 7.795646 4.704285 6.548078 8.032153 5.333911 7.149103 5.681388 7.958148 9.045582 3.918013 3.411696 3.444331 2.177760 2.168537 1.094461 2.649507 5.030792 5.571609 6.922507 6.593362 9.066102 8.116289 7.529538 7.533248 8.205608 7.130475 8.881960 9.218910 9.068545 9.923389 5.076561 4.326721 2.525179 0.000000 2.057152 3.759783 8.416653 8.232813 6.950153 9.422421 6.943003 9.509310 8.205227 8.802828 8.831067 6.006765 6.991553 4.619489 6.888339 4.426353 5.704696 3.280291 1.101607 2.198471 6.884668 6.329063 10.410963 9.284762 10.097628 10.215218 8.404024 8.577527 9.898812 8.888591 8.238024 9.868129 9.130952 3.939417 7.851039 5.900977 0.000000 2.122885 2.448795 9.200789 8.144959 7.688739 10.026216 7.328870 9.846367 8.420965 9.547924 9.850588 6.132129 6.787116 4.745022 6.324113 4.017609 4.983195 2.576930 1.103695 2.188968 7.701223 7.216287 11.073758 9.904279 10.413957 10.462152 9.292105 9.136065 10.645728 9.910198 9.394364 10.892636 8.922851 4.456995 7.134532 4.860389 1.809315 0.000000 3.447328 4.141444 10.029986 9.553741 8.660534 11.119656 8.515130 11.041868 9.694788 10.080624 10.561790 7.453394 8.244092 6.068897 7.892234 5.551857 6.593154 4.200013 2.164655 1.105525 8.841135 7.912886 12.074475 11.171954 11.440512 11.831131 9.579410 9.717314 11.153490 10.815282 9.899446 11.517537 10.374648 5.580621 8.729959 6.508120 2.533585 2.550094 0.000000 2.811057 2.866267 9.301914 8.282735 7.956726 10.280510 7.554764 9.990454 8.595001 9.240176 10.062704 6.367755 6.951941 5.060284 6.459367 4.322333 5.167404 3.050720 2.183055 1.102475 8.294040 7.296967 11.250277 10.427042 10.308537 10.761664 8.857285 8.713964 10.297563 10.390518 9.523674 10.990245 9.025173 4.848641 7.219761 5.009845 3.112245 2.512746 1.786244 0.000000 2.734410 4.014275 8.482416 8.315900 7.203728 9.648001 7.133120 9.607892 8.332847 8.414527 9.030430 6.197641 7.099281 4.896279 6.960998 4.658402 5.817941 3.627293 2.186232 1.103764 7.509711 6.377929 10.553257 9.802471 9.933017 10.473682 7.867998 8.067518 9.469453 9.390781 8.350843 9.936907 9.176616 4.337108 7.876536 5.979810 2.556422 3.108458 1.788037 1.797481 0.000000 C16H21N2O2(1+) 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 0 252.18339999999984 AuxInfo=1/0/N:20,10,11,19,17,15,8,6,14,5,16,12,7,13,9,18,4,3,2,1/E:(2,3)/CRV:5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.4,19.1/rA:41OO1N4NCCC3CC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s4s7s8;s3;s3;s7;s4s12;s12;s13;s14;s15s16;s1s2s16;s1;s19;s5;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s4;s14;s15;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6187877 0.1653248 0.1363925 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= 13203 NPrTT= 66913 LenC2= 11356 LenP2D= 36016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.74D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 236 236 236 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -880.546300762950 -879.917013461449 0.629287301501 -880.566428568885 -0.649415107436 -880.863219265901 -0.296790697016 -880.857098201331 0.006121064570 -880.895930377764 -0.038832176434 -880.899604700359 -0.003674322595 -880.899871224292 -0.000266523932 -880.899909760963 -0.000038536672 -880.899914403625 -0.000004642662 -880.899988757759 -0.000074354134 -880.899988034812 0.000000722947 -880.899989280494 -0.000001245683 -880.899989426494 -0.000000146000 -880.899989523111 -0.000000096617 -880.899989530281 -0.000000007170 -880.899989530675 -0.000000000394 -880.899989530729 -0.000000000054 -880.899989530768 -0.000000000039 -880.899989531 19 8.765366582152e+02 -5.090727858993e+03 1.804244922911e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654870. IVT= 197632 IEndB= 197632 NGot= 939524096 MDV= 507043559 LenX= 507043559 LenY= 506984554 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439469284. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 5.42D+02 1.59D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 2.10D+02 2.94D+00. 123 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 6.99D-01 6.11D-02. 123 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 1.65D-04 1.04D-03. 71 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.68D-08 2.06D-05. 8 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 4.34D-12 1.86D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.30D-15 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 7.31D-15 Solved reduced A of dimension 573 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.177 -3.352 197.096 0.664 7.574 112.796 479.477 -5.580 380.028 0.025 27.788 183.090 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3451.200S 2017-11-29T12:10:04.000+01:00 -18.87433 -18.82839 -14.28516 -14.16676 -10.11525 -10.10874 -10.10333 -10.10028 -10.09796 -10.07557 -10.06897 -10.05523 -10.03727 -10.02500 -10.02100 -10.01249 -10.01151 -10.01053 -10.00216 -9.95423 -1.08670 -1.07458 -1.02443 -0.99806 -0.89036 -0.88189 -0.86359 -0.83649 -0.81165 -0.80136 -0.78389 -0.75939 -0.74602 -0.72116 -0.68994 -0.66590 -0.65298 -0.64580 -0.62280 -0.61693 -0.61141 -0.59239 -0.58462 -0.56577 -0.55557 -0.54729 -0.54422 -0.53155 -0.52047 -0.51806 -0.51630 -0.51374 -0.50103 -0.49997 -0.49181 -0.48786 -0.48173 -0.47463 -0.46901 -0.46579 -0.45964 -0.43453 -0.42755 -0.41210 -0.40428 -0.39429 -0.38691 -0.36400 -0.36085 -0.32476 -0.31288 -0.30079 -0.29911 -0.16824 -0.15112 -0.13778 -0.10384 -0.09282 -0.08550 -0.08137 -0.08106 -0.06884 -0.06139 -0.04863 -0.03369 -0.02845 -0.02207 -0.01920 -0.01760 -0.00975 -0.00245 0.01269 0.01587 0.02484 0.02877 0.03096 0.03561 0.03969 0.04437 0.04725 0.05789 0.06854 0.07221 0.07868 0.08129 0.08566 0.09003 0.09189 0.10250 0.10775 0.11671 0.12081 0.13058 0.13414 0.13718 0.14126 0.14439 0.14974 0.15411 0.16351 0.16420 0.17207 0.17442 0.17846 0.18548 0.18973 0.19307 0.20232 0.20948 0.21488 0.21764 0.23045 0.23577 0.24257 0.24956 0.25508 0.25722 0.26194 0.26652 0.27648 0.28248 0.29467 0.29940 0.30597 0.31097 0.31289 0.31869 0.33482 0.34165 0.35021 0.36113 0.37150 0.37932 0.38260 0.39783 0.40825 0.41952 0.43128 0.43646 0.46454 0.47149 0.47737 0.49225 0.50540 0.53056 0.54710 0.55423 0.56216 0.58483 0.61708 0.63598 0.64812 0.66370 0.67074 0.67402 0.70959 0.72671 0.74461 0.75171 0.75730 0.76621 0.78215 0.80411 0.81009 0.81221 0.82978 0.84351 0.86889 0.88161 0.88709 0.89310 0.90210 0.91437 0.93149 0.95149 0.95662 0.96073 0.96512 0.98059 0.99052 1.00432 1.01954 1.02154 1.02920 1.03204 1.03381 1.05176 1.07964 1.09467 1.11799 1.13686 1.16662 1.19272 1.21219 1.22293 1.26850 1.33206 1.35889 1.39880 1.41380 1.61132 1.69106 22.20594 22.33927 22.38257 22.40731 22.41368 22.42291 22.42608 22.45599 22.48835 22.52077 22.53216 22.55191 22.56857 22.63197 22.67050 22.71162 31.29012 31.39517 41.44662 41.48897 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.296976 -0.238032 -0.101547 -0.458357 -0.456371 -0.373126 0.109654 -0.513669 0.176186 -0.572405 -0.559500 0.179436 0.218925 -0.524549 -0.344444 0.254925 -0.338860 0.145498 -0.257118 -0.659927 0.276097 0.272371 0.273603 0.290919 0.265466 0.273583 0.263690 0.298259 0.265913 0.271872 0.269853 0.268948 0.329529 0.276648 0.254348 0.286446 0.223887 0.243629 0.230845 0.253995 0.220355 1.00000 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 O O N N C C C C C C C C C C C C C C C C -0.296976 -0.238032 -0.101547 -0.128828 0.092097 0.191395 0.109654 0.025381 0.176186 0.255457 0.251173 0.179436 0.218925 -0.247901 -0.090096 0.254925 -0.052414 0.145498 0.210399 0.045268 1.00000 -6.69714335e+00 -1.72986778e+00 1.87625234e-01 2.80177129e+02 -3.35188394e+00 1.97096230e+02 6.63909271e-01 7.57430354e+00 1.12796399e+02 -2.7202 -2.6326 -0.0007 -0.0004 0.0003 7.8283 33.7455 40.8584 57.1508 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.7361 40.8453 57.1308 76.9422 88.5209 95.3050 157.9577 167.4942 175.9775 210.6483 220.3917 239.1682 265.6009 269.7478 288.5737 307.0054 321.9360 326.2797 334.6269 387.2107 398.0454 414.1632 429.7339 444.6165 465.1353 505.1805 532.4205 559.3957 571.0025 577.3111 630.2677 657.4631 666.0459 716.8603 722.2949 744.7855 769.0560 791.6421 818.0281 824.9883 830.8401 843.0932 860.7583 886.5671 907.2247 920.5398 947.6263 984.1326 990.3139 994.7888 1003.3748 1033.1107 1051.7420 1058.1695 1095.3381 1096.7496 1120.3727 1133.8328 1155.4889 1160.7109 1164.7671 1197.0089 1210.4674 1224.9633 1236.4903 1247.6512 1261.2919 1279.1687 1283.9377 1309.9782 1312.8884 1348.4305 1357.0121 1371.8611 1376.8797 1393.4180 1420.9975 1422.3113 1443.6616 1453.2880 1455.9624 1457.9568 1459.7713 1463.8700 1464.2740 1466.3297 1477.3934 1478.7960 1481.0204 1483.7891 1487.1094 1496.9897 1584.0824 1607.7578 1622.7640 1636.7875 2977.6764 2985.1120 2996.0212 3022.0446 3023.0312 3027.5317 3034.7735 3035.0477 3049.3989 3090.0598 3097.8134 3105.9144 3122.9134 3138.5640 3142.1679 3142.8052 3150.7733 3152.9404 3164.5537 3172.5318 3593.3195 3.4671 3.4641 3.5371 4.9978 3.9070 3.5959 3.9263 2.8439 3.7176 1.2497 1.2616 1.4504 1.4482 2.9762 2.9605 2.8763 3.1910 3.7289 4.3302 4.2357 2.7012 2.4397 2.9228 3.0726 3.6827 3.7817 3.9354 1.4879 2.5513 4.1481 4.6607 5.6723 5.1355 3.1058 4.9581 2.9513 4.1608 2.7756 1.6562 3.1395 3.8752 1.5104 3.3373 3.2638 2.0697 1.5517 2.9540 1.7402 1.3512 2.4464 2.3897 2.2050 2.7353 2.2958 2.1901 1.2745 1.5893 1.6743 1.7209 2.0494 1.3310 1.3675 1.6028 2.3102 1.4593 2.4054 1.4986 1.1186 1.6593 1.8216 1.6886 1.6118 1.2997 1.4137 2.1132 1.2290 1.4947 2.2456 1.1795 1.1293 1.2150 1.1001 1.5502 1.2197 1.3134 2.8671 1.1743 3.2266 1.0688 1.0808 1.1178 1.0600 6.7523 6.2762 10.0189 7.3587 1.0626 1.0611 1.0362 1.0524 1.0624 1.0373 1.0595 1.0687 1.1036 1.0979 1.1030 1.1088 1.1064 1.1056 1.1051 1.1050 1.0897 1.1050 1.0926 1.0968 1.0812 0.0023 0.0034 0.0068 0.0174 0.0180 0.0192 0.0577 0.0470 0.0678 0.0327 0.0361 0.0489 0.0602 0.1276 0.1453 0.1597 0.1949 0.2339 0.2857 0.3742 0.2522 0.2466 0.3180 0.3579 0.4694 0.5686 0.6573 0.2743 0.4901 0.8145 1.0908 1.4446 1.3423 0.9404 1.5240 0.9646 1.4499 1.0249 0.6530 1.2590 1.5761 0.6326 1.4568 1.5115 1.0037 0.7747 1.5629 0.9930 0.7808 1.4264 1.4175 1.3866 1.7827 1.5146 1.5482 0.9033 1.1754 1.2682 1.3537 1.6268 1.0640 1.1545 1.3837 2.0424 1.3145 2.2061 1.4046 1.0784 1.6116 1.8418 1.7149 1.7267 1.4101 1.5676 2.3603 1.4059 1.7782 2.6765 1.4484 1.4052 1.5175 1.3777 1.9463 1.5400 1.6592 3.6321 1.5101 4.1573 1.3813 1.4019 1.4565 1.3996 9.9829 9.5585 15.5446 11.6154 5.5510 5.5707 5.4802 5.6629 5.7202 5.6020 5.7491 5.8002 6.0465 6.1768 6.2363 6.3021 6.3574 6.4166 6.4287 6.4305 6.3735 6.4720 6.4468 6.5042 8.2250 0.2713 2.4244 0.7395 0.7009 1.9352 0.3288 0.6462 3.9005 5.7808 1.1760 1.8163 1.9585 0.0683 0.8531 0.0948 10.5978 3.3705 8.6999 3.4784 2.3617 5.6192 1.6467 4.7808 0.7592 0.9094 1.3982 5.6080 60.9609 26.3617 4.6555 5.9758 6.1178 7.1579 5.8014 35.8844 2.3408 5.2192 1.2510 2.5531 10.3422 7.1067 36.2614 6.1922 42.5109 9.6164 14.3204 23.7210 6.3909 0.3426 5.1069 32.0045 1.6920 164.7258 109.2038 20.5307 0.9828 13.5299 47.8258 19.6657 13.5136 1.9683 2.8173 0.8755 275.8839 13.8151 24.0520 8.4104 2.4005 0.2347 53.2990 25.7562 17.8180 4.5579 6.0474 40.6971 24.3536 15.1336 7.3897 18.3789 1.7703 21.5640 9.3648 28.2834 14.8430 5.2955 36.1185 28.5814 6.3032 31.4524 17.1839 40.7903 23.1979 3.9137 29.5307 144.5355 61.5014 34.2043 27.0166 16.3594 1.2119 2.6108 8.2757 28.3904 17.1822 3.3530 31.9972 2.4030 7.3460 25.4787 0.2834 3.7800 5.5905 2.8765 1.0656 0.7772 4.3641 90.0903 8 8 7 7 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 0.01 0.06 -0.10 0.00 0.02 0.20 0.04 -0.01 0.04 -0.01 0.01 -0.06 0.03 -0.01 0.00 0.01 -0.05 0.01 0.01 0.00 -0.03 0.00 -0.02 -0.04 0.00 0.00 -0.05 0.07 0.04 0.04 0.05 -0.04 0.10 0.01 0.02 -0.03 -0.01 0.02 -0.04 0.01 0.03 -0.01 -0.02 0.03 -0.02 0.00 0.04 0.01 -0.01 0.03 0.01 0.01 0.04 0.05 0.00 0.05 -0.06 -0.19 -0.22 -0.06 0.00 -0.03 0.01 0.05 0.01 0.01 0.02 -0.05 0.04 -0.01 -0.08 0.01 0.01 0.01 -0.04 -0.02 -0.05 -0.06 0.09 0.06 0.06 0.06 0.06 0.00 0.08 0.03 0.06 0.03 -0.08 0.10 0.06 -0.02 0.12 0.06 -0.04 0.12 -0.02 0.01 -0.07 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