Gaussian 09 GINC-KIMIK2119 CBGUSER 000017547 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 202.14789999999994 0 1 AuxInfo=1/0/N:12,13,14,15,7,8,5,6,11,9,10,16,4,3,2,1/E:(1,2,3,4)(5,6)(7,8)(10,11)/CRV:12.3,16.1/rA:43O1NNNCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s5;s6;s7;s8;s2;s9;s9;s10;s10;s1s3s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9319.inp" -scrdir="/scratch/" chk=000017547.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000017547 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 16 14 14 14 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 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 2 2 2 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 5 6 11 4 16 41 42 43 7 17 18 8 19 20 9 21 22 10 23 24 12 13 25 14 15 26 16 27 28 29 30 31 32 33 34 35 36 37 38 39 40 1.2299 1.4594 1.4636 1.4635 1.3802 1.3843 1.015 1.0191 1.0191 1.5297 1.0897 1.0984 1.5297 1.0933 1.0962 1.5406 1.0952 1.0992 1.5407 1.0977 1.0931 1.5294 1.5308 1.0966 1.5294 1.5308 1.0974 1.5143 1.0943 1.097 1.095 1.0952 1.0951 1.096 1.0953 1.0939 1.095 1.0953 1.0951 1.096 1.0953 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 16 3 3 42 2 2 2 7 7 17 2 2 2 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 12 12 13 8 8 8 14 14 15 2 2 2 16 16 27 9 9 9 29 29 30 9 9 9 32 32 33 10 10 10 35 35 36 10 10 10 38 38 39 1 1 3 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 6 11 11 16 41 41 42 43 43 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 12 13 25 13 25 25 14 15 26 15 26 26 16 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 3 11 11 110.5668 110.5741 110.3295 119.0249 118.1167 122.8581 106.8593 106.8526 106.0216 110.1514 114.4193 110.8917 106.1411 108.8139 106.1538 110.1483 113.6212 109.0165 106.5014 110.5301 106.9609 113.3286 112.3412 107.4094 110.5453 108.4325 104.254 113.327 109.6715 112.408 108.9287 105.0269 107.196 112.4679 109.8085 109.6687 109.6896 106.8496 108.2322 112.4711 109.8127 108.7079 109.6951 107.7582 108.2835 108.4235 112.8055 111.7121 104.3882 110.5788 108.6952 110.5602 111.2027 110.9901 108.014 107.8221 108.1223 110.5056 111.5747 111.9822 107.5966 106.3357 108.6113 110.5813 111.2765 110.9378 108.0003 107.8146 108.0985 110.5438 111.6048 111.8075 107.6673 106.3691 108.6221 125.2689 122.6529 112.0677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 11 11 11 5 5 5 11 11 11 5 5 5 6 6 6 16 16 41 41 4 4 41 41 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 13 13 13 25 25 25 7 7 7 12 12 12 25 25 25 8 8 8 15 15 15 26 26 26 8 8 8 14 14 14 26 26 26 2 2 27 27 28 28 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 5 5 5 5 5 5 5 5 5 6 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 4 4 4 4 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 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 15 15 15 15 15 16 16 16 16 16 16 7 17 18 7 17 18 8 19 20 8 19 20 16 27 28 16 27 28 42 43 42 43 1 11 1 11 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 12 13 25 12 13 25 12 13 25 14 15 26 14 15 26 14 15 26 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 1 3 1 3 1 3 -176.5501 -57.0887 62.9346 60.9575 -179.5811 -59.5578 58.3189 177.7042 -63.1193 -179.0458 -59.6605 59.516 -179.9977 -64.8983 57.901 57.3713 172.4707 -64.73 124.3287 -122.5215 -55.4911 57.6587 0.003 178.8484 179.8138 -1.3408 59.7312 -66.4573 179.4731 -64.6464 169.1651 55.0955 -178.5115 55.3 -58.7696 179.7314 57.7718 -61.3726 56.101 -65.8586 174.997 -59.7366 178.3038 59.1594 179.5849 57.14 -61.6692 -53.279 -175.7239 65.4669 60.429 -62.0159 179.1749 179.5858 57.1286 -61.1695 -58.041 179.5018 61.2037 56.5206 -65.9367 175.7652 58.597 -61.388 178.2024 -178.891 61.1239 -59.2856 -61.7887 178.2263 57.8167 172.3222 52.6548 -69.3313 48.2444 -71.423 166.5909 -67.9878 172.3448 50.3587 58.0813 -61.9492 177.6571 -179.3952 60.5743 -59.8194 -61.7159 178.2537 57.86 172.2151 52.4131 -69.4833 48.1267 -71.6753 166.4282 -69.2245 170.9735 49.077 29.992 -148.8883 -90.4873 90.6323 152.7828 -26.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 258 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 43 43 43 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= 11325 NPrTT= 55695 LenC2= 10295 LenP2D= 32596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.33D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00200 0.00251 0.00303 0.00355 0.00375 0.00378 0.00390 0.00434 0.00583 0.00762 0.00952 0.01392 0.01761 0.01917 0.02103 0.03241 0.03336 0.03477 0.03503 0.03559 0.03805 0.04256 0.04527 0.04737 0.04756 0.04787 0.04876 0.04923 0.05063 0.05138 0.05414 0.05468 0.05479 0.05492 0.05528 0.05566 0.05570 0.05582 0.05599 0.05640 0.06512 0.08460 0.08758 0.09604 0.09639 0.10073 0.12317 0.12558 0.12982 0.13022 0.13309 0.14778 0.15809 0.15984 0.15994 0.15999 0.16001 0.16002 0.16003 0.16007 0.16010 0.16018 0.16039 0.16073 0.16115 0.16553 0.16754 0.17105 0.17221 0.17566 0.18804 0.19996 0.21639 0.22235 0.22714 0.23819 0.24535 0.24899 0.26010 0.27589 0.28718 0.29131 0.29363 0.29397 0.29558 0.29777 0.30293 0.30914 0.31506 0.33213 0.33804 0.33847 0.33962 0.33982 0.34032 0.34082 0.34137 0.34164 0.34187 0.34209 0.34211 0.34218 0.34231 0.34237 0.34246 0.34249 0.34291 0.34364 0.34412 0.34463 0.34593 0.34734 0.35015 0.36066 0.39217 0.40702 0.44479 0.44765 0.45361 0.48252 0.52612 0.89330 RFO step: Lambda=-2.19237938D-08. 1 2 3 0.00203942 0.00000223 0.00000000 0.00000129 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 2.38850 2.80525 2.80751 2.78223 2.68599 2.63407 1.93007 1.94752 1.94740 2.92369 2.08534 2.12071 2.91833 2.09409 2.11781 2.93163 2.09729 2.09929 2.93390 2.09265 2.09652 2.92318 2.92300 2.09388 2.92412 2.92700 2.10094 2.91186 2.08635 2.12361 2.09140 2.09454 2.08986 2.09017 2.09481 2.08770 2.08979 2.09286 2.09010 2.09030 2.09335 2.08842 1.99509 1.98047 1.96096 2.14715 2.01736 2.11845 1.92369 1.92007 1.91734 1.98434 1.87224 1.94752 1.89785 1.90162 1.85503 1.97786 1.87405 1.93889 1.88016 1.92505 1.86244 2.00616 1.92198 1.87703 1.89760 1.91032 1.84382 1.98794 1.87238 1.93259 1.90966 1.88917 1.86848 1.92151 1.95217 1.87414 1.92955 1.90034 1.88425 1.92157 1.96279 1.88042 1.92697 1.88298 1.88646 1.95933 1.90015 1.96514 1.85091 1.91887 1.86321 1.94310 1.93793 1.93734 1.88238 1.88031 1.88016 1.93095 1.93645 1.94809 1.88055 1.87459 1.89065 1.94218 1.93171 1.94103 1.88120 1.88527 1.87999 1.93455 1.92818 1.95742 1.87978 1.87865 1.88244 2.12409 2.16535 1.99346 -2.82293 -0.72408 1.30099 1.18035 -3.00399 -0.97892 1.22856 -2.98055 -0.95016 -2.76520 -0.69113 1.33927 -2.70475 -0.66090 1.40169 1.28166 -2.95767 -0.89509 1.11012 -1.00678 -2.05395 2.11234 0.00915 -3.10759 -3.10869 0.05775 0.93249 -1.21763 3.06459 -1.15184 2.98122 0.98026 3.11650 0.96637 -1.03459 2.93665 0.82060 -1.21266 0.86610 -1.24995 2.99997 -1.16036 3.00677 0.97351 -3.03942 1.09120 -0.97300 -0.87633 -3.02891 1.19008 1.12975 -1.02283 -3.08702 -3.01610 1.11028 -0.96681 -0.92092 -3.07772 1.12837 1.10950 -1.04730 -3.12440 1.01299 -1.08462 3.10759 -3.10447 1.08110 -1.00987 -1.03724 -3.13486 1.05736 3.10515 1.01887 -1.09163 0.95714 -1.12915 3.04353 -1.11987 3.07703 0.96653 1.00299 -1.08836 3.10576 -3.10268 1.08916 -0.99992 -1.04471 -3.13606 1.05806 3.10493 1.02264 -1.07801 0.95114 -1.13115 3.05139 -1.10469 3.09621 0.99555 1.01648 -2.15063 -1.05657 2.05950 -3.06464 0.05142 0.00001 -0.00001 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00025 -0.00024 0.00030 0.00032 0.00032 0.00036 0.00033 0.00031 0.00035 0.00032 0.00027 0.00031 0.00028 0.00034 0.00036 0.00038 0.00026 0.00028 0.00030 0.00026 0.00028 0.00030 -0.00011 -0.00009 -0.00013 -0.00017 -0.00016 -0.00020 -0.00014 -0.00012 -0.00016 0.00010 0.00012 0.00009 0.00010 0.00013 0.00010 0.00006 0.00008 0.00005 -0.00027 -0.00029 -0.00030 -0.00030 -0.00031 -0.00032 -0.00027 -0.00028 -0.00029 -0.00027 -0.00026 -0.00025 -0.00027 -0.00026 -0.00025 -0.00025 -0.00024 -0.00023 -0.00017 -0.00017 -0.00018 -0.00017 -0.00017 -0.00017 -0.00015 -0.00015 -0.00016 -0.00013 -0.00013 -0.00016 -0.00008 -0.00008 -0.00011 -0.00011 -0.00010 -0.00013 0.00034 0.00033 0.00040 0.00038 0.00041 0.00039 0.00000 -0.00005 -0.00012 -0.00017 -0.00001 -0.00004 -0.00001 -0.00006 -0.00006 -0.00007 -0.00001 -0.00005 -0.00005 0.00003 -0.00001 -0.00003 0.00001 0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00005 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00034 0.00013 0.00000 -0.00001 -0.00005 0.00005 0.00006 -0.00004 0.00006 -0.00027 0.00012 0.00006 0.00015 -0.00002 -0.00002 0.00003 0.00000 0.00003 0.00001 -0.00001 -0.00006 0.00006 -0.00013 0.00013 -0.00015 0.00006 0.00002 0.00005 0.00002 0.00003 -0.00006 -0.00002 -0.00002 -0.00006 0.00007 -0.00008 -0.00004 -0.00001 0.00011 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00004 0.00010 0.00002 -0.00001 0.00002 -0.00010 -0.00001 -0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00007 -0.00005 -0.00004 -0.00002 0.00003 0.00003 -0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00003 -0.00002 -0.00005 0.00001 0.00000 -0.00009 0.00010 0.00160 0.00171 0.00179 0.00115 0.00126 0.00134 -0.00075 -0.00072 -0.00079 -0.00024 -0.00022 -0.00028 0.00229 0.00233 0.00228 0.00168 0.00172 0.00167 0.00137 0.00128 0.00071 0.00062 -0.00032 -0.00066 0.00038 0.00003 0.00082 0.00106 0.00103 0.00073 0.00098 0.00095 0.00068 0.00093 0.00090 0.00072 0.00075 0.00075 0.00070 0.00073 0.00073 0.00078 0.00081 0.00080 0.00029 0.00033 0.00020 0.00006 0.00010 -0.00003 0.00003 0.00007 -0.00006 0.00005 0.00007 0.00004 0.00007 0.00008 0.00005 -0.00001 0.00001 -0.00002 -0.00029 -0.00032 -0.00031 -0.00026 -0.00029 -0.00028 -0.00016 -0.00018 -0.00017 -0.00025 -0.00020 -0.00025 -0.00020 -0.00015 -0.00020 -0.00023 -0.00019 -0.00023 -0.00025 -0.00028 -0.00027 -0.00026 -0.00028 -0.00027 -0.00025 -0.00028 -0.00027 -0.00048 -0.00046 -0.00052 -0.00044 -0.00042 -0.00048 -0.00044 -0.00042 -0.00048 0.00008 0.00043 -0.00002 0.00033 0.00009 0.00045 2.38850 2.80520 2.80739 2.78207 2.68598 2.63402 1.93007 1.94746 1.94734 2.92362 2.08532 2.12066 2.91828 2.09412 2.11780 2.93160 2.09730 2.09932 2.93392 2.09264 2.09652 2.92318 2.92300 2.09386 2.92409 2.92700 2.10095 2.91191 2.08635 2.12362 2.09139 2.09454 2.08985 2.09019 2.09482 2.08769 2.08979 2.09286 2.09009 2.09030 2.09335 2.08841 1.99543 1.98060 1.96096 2.14714 2.01731 2.11850 1.92375 1.92003 1.91741 1.98407 1.87236 1.94758 1.89801 1.90159 1.85501 1.97789 1.87405 1.93892 1.88017 1.92504 1.86238 2.00623 1.92185 1.87716 1.89745 1.91038 1.84384 1.98799 1.87241 1.93262 1.90960 1.88915 1.86846 1.92145 1.95225 1.87406 1.92951 1.90033 1.88436 1.92153 1.96281 1.88044 1.92696 1.88298 1.88647 1.95930 1.90025 1.96517 1.85090 1.91888 1.86312 1.94310 1.93792 1.93735 1.88241 1.88029 1.88015 1.93095 1.93649 1.94816 1.88050 1.87455 1.89063 1.94221 1.93174 1.94098 1.88119 1.88527 1.87999 1.93454 1.92821 1.95745 1.87975 1.87861 1.88245 2.12408 2.16526 1.99356 -2.82133 -0.72238 1.30278 1.18150 -3.00273 -0.97758 1.22781 -2.98127 -0.95094 -2.76545 -0.69134 1.33899 -2.70246 -0.65857 1.40397 1.28334 -2.95596 -0.89341 1.11149 -1.00549 -2.05323 2.11296 0.00883 -3.10825 -3.10832 0.05779 0.93331 -1.21657 3.06563 -1.15111 2.98220 0.98121 3.11718 0.96730 -1.03369 2.93737 0.82135 -1.21191 0.86680 -1.24922 3.00070 -1.15959 3.00758 0.97432 -3.03912 1.09153 -0.97279 -0.87628 -3.02881 1.19005 1.12978 -1.02275 -3.08708 -3.01606 1.11035 -0.96678 -0.92086 -3.07763 1.12842 1.10949 -1.04729 -3.12442 1.01270 -1.08494 3.10729 -3.10473 1.08081 -1.01015 -1.03740 -3.13504 1.05719 3.10491 1.01867 -1.09188 0.95694 -1.12930 3.04334 -1.12010 3.07684 0.96630 1.00274 -1.08864 3.10549 -3.10294 1.08887 -1.00019 -1.04496 -3.13634 1.05779 3.10445 1.02218 -1.07853 0.95071 -1.13157 3.05091 -1.10513 3.09578 0.99507 1.01657 -2.15020 -1.05659 2.05983 -3.06455 0.05187 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.009086 0.002040 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.807334e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 5 6 11 4 16 41 42 43 7 17 18 8 19 20 9 21 22 10 23 24 12 13 25 14 15 26 16 27 28 29 30 31 32 33 34 35 36 37 38 39 40 1.2639 1.4845 1.4857 1.4723 1.4214 1.3939 1.0214 1.0306 1.0305 1.5471 1.1035 1.1222 1.5443 1.1081 1.1207 1.5514 1.1098 1.1109 1.5526 1.1074 1.1094 1.5469 1.5468 1.108 1.5474 1.5489 1.1118 1.5409 1.104 1.1238 1.1067 1.1084 1.1059 1.1061 1.1085 1.1048 1.1059 1.1075 1.106 1.1061 1.1078 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 4 4 16 3 3 42 2 2 2 7 7 17 2 2 2 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 12 12 13 8 8 8 14 14 15 2 2 2 16 16 27 9 9 9 29 29 30 9 9 9 32 32 33 10 10 10 35 35 36 10 10 10 38 38 39 1 1 3 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 6 11 11 16 41 41 42 43 43 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 12 13 25 13 25 25 14 15 26 15 26 26 16 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 3 11 11 114.3101 113.4725 112.355 123.0226 115.5864 121.3782 110.2191 110.0121 109.8558 113.6943 107.2716 111.5847 108.7391 108.9546 106.2853 113.3233 107.3751 111.0903 107.725 110.2971 106.7102 114.9446 110.1212 107.5458 108.7243 109.4534 105.643 113.9008 107.2797 110.729 109.4154 108.2414 107.0559 110.0942 111.8512 107.3801 110.5552 108.8816 107.9594 110.0979 112.4595 107.7402 110.4071 107.8869 108.0862 112.2616 108.8703 112.5945 106.0491 109.9429 106.7543 111.3316 111.0353 111.0014 107.8522 107.7336 107.725 110.6354 110.9507 111.6172 107.7474 107.4059 108.3263 111.2788 110.6788 111.2126 107.7846 108.018 107.7156 110.8413 110.4766 112.152 107.7033 107.6389 107.8557 121.7013 124.0651 114.217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 11 11 11 5 5 5 11 11 11 5 5 5 6 6 6 16 16 41 41 4 4 41 41 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 13 13 13 25 25 25 7 7 7 12 12 12 25 25 25 8 8 8 15 15 15 26 26 26 8 8 8 14 14 14 26 26 26 2 2 27 27 28 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 5 5 5 5 5 5 5 5 5 6 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 4 4 4 4 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 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 15 15 15 15 15 16 16 16 16 16 7 17 18 7 17 18 8 19 20 8 19 20 16 27 28 16 27 28 42 43 42 43 1 11 1 11 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 12 13 25 12 13 25 12 13 25 14 15 26 14 15 26 14 15 26 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 1 3 1 3 1 -161.7418 -41.4869 74.5413 67.6291 -172.116 -56.0878 70.3912 -170.773 -54.44 -158.4344 -39.5986 76.7344 -154.9709 -37.8668 80.3108 73.4336 -169.4623 -51.2847 63.6052 -57.684 -117.6826 121.0282 0.5244 -178.0517 -178.115 3.3089 53.4279 -69.7652 175.5883 -65.9955 170.8115 56.1649 178.5621 55.3691 -59.2775 168.2578 47.017 -69.4803 49.6238 -71.6169 171.8858 -66.4838 172.2755 55.7782 -174.1457 62.521 -55.7486 -50.2103 -173.5436 68.1868 64.7297 -58.6036 -176.8732 -172.8101 63.6146 -55.3944 -52.765 -176.3403 64.6507 63.5694 -60.0059 -179.0149 58.0403 -62.1444 178.052 -177.8728 61.9425 -57.8611 -59.4295 -179.6143 60.5822 177.9122 58.3769 -62.5459 54.8398 -64.6954 174.3817 -64.1639 176.3009 55.378 57.4671 -62.3582 177.9467 -177.7706 62.4041 -57.2909 -59.8575 -179.6828 60.6221 177.8995 58.5931 -61.7655 54.4966 -64.8098 174.8316 -63.294 177.3995 57.041 58.2403 -123.2221 -60.5371 118.0005 -175.5912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.14789999999994 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7.660586 2.203676 7.126827 9.134109 6.913958 1.106032 2.782320 7.212987 5.931171 7.141761 4.832274 5.081244 8.605190 8.281779 3.741427 3.805489 7.309330 2.520307 8.042440 7.403326 9.769742 9.641675 9.302711 7.159196 7.448824 5.827271 1.789671 1.787548 0.000000 7.406353 5.615071 6.916478 7.623642 6.186031 4.160564 7.641339 3.538481 8.003204 2.200399 6.517088 9.549759 7.595879 2.755154 1.106137 6.847990 5.675686 6.333526 4.214458 3.902526 8.301879 8.110217 4.365049 3.803158 7.696218 2.537059 7.518792 6.402381 10.006824 10.016498 9.982838 8.157478 8.054108 6.522148 3.776332 3.116792 2.534203 0.000000 7.161809 4.776450 6.905273 7.877280 4.958362 3.513675 6.400323 2.825300 6.908666 2.196971 5.877643 8.437240 6.439562 2.833638 1.107754 6.568434 4.298180 5.033380 4.032860 3.112635 7.145589 6.696195 3.817241 2.595903 6.820063 3.096878 6.737654 5.799389 8.950871 8.755327 8.969796 7.139678 6.721382 5.400776 3.851517 2.656316 3.183679 1.787701 0.000000 6.298754 4.290063 5.570283 6.472404 4.879103 2.859800 6.402100 2.874701 6.995551 2.216153 5.024318 8.520410 6.885854 3.519038 1.105144 5.534142 4.593062 4.861596 2.981089 2.308552 6.920647 6.915495 3.892188 3.212649 6.693024 2.515392 6.019922 4.752988 8.837938 8.996772 9.087740 7.600322 7.358440 5.908663 4.384073 3.853050 3.787074 1.784859 1.788633 0.000000 3.240147 3.708531 1.021350 2.077821 4.913539 3.733203 5.712015 5.136512 6.235612 5.688482 2.613543 7.242218 7.180944 7.121880 6.002002 2.113912 5.684940 4.928940 3.032996 3.874763 5.386048 6.676575 5.369503 5.929717 5.493111 5.189271 3.344758 2.195015 6.900468 8.061037 7.799540 7.773619 7.978627 6.786098 7.241659 7.762074 7.693312 6.697230 6.676719 5.221397 0.000000 2.880708 5.265240 2.023586 1.030581 6.562743 5.580835 6.893488 6.674270 6.881381 7.237810 4.171394 7.538714 7.919078 8.403509 7.971031 2.780910 7.352822 6.901943 4.754506 6.130249 6.464318 7.975309 6.464144 7.595269 5.899163 6.527613 4.516571 4.378584 7.061996 8.546964 7.778098 8.182087 8.885904 7.723137 8.182245 9.185752 8.955669 8.581493 8.750053 7.407237 2.744799 0.000000 2.801441 4.874754 2.021082 1.030518 6.324609 4.797226 6.915349 5.660906 6.814908 5.962021 4.167923 7.730840 7.567668 7.048640 6.764993 2.740975 6.909386 6.768343 3.805304 5.426453 6.747667 8.006923 5.446743 6.690572 5.790354 5.123369 4.842491 4.427976 7.486377 8.744476 7.916597 7.795416 8.580224 7.166622 6.824483 7.926834 7.494090 7.259204 7.645087 6.311088 2.759078 1.686864 0.000000 0.4004858 0.3453778 0.2180619 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= 209 209 209 209 209 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 11325 NPrTT= 55695 LenC2= 10284 LenP2D= 32398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.57D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -711.421688523854 -711.551231492891 -0.129542969036 -711.637028568349 -0.085797075458 -711.044967875428 0.592060692921 -711.881439093349 -0.836471217920 -711.914167447038 -0.032728353689 -711.921046176373 -0.006878729335 -711.921313871472 -0.000267695099 -711.921328303287 -0.000014431814 -711.921428136067 -0.000099832781 -711.921428047736 0.000000088331 -711.921428514635 -0.000000466900 -711.921428527235 -0.000000012599 -711.921428585499 -0.000000058265 -711.921428586348 -0.000000000848 -711.921428586369 -0.000000000021 -711.921428586365 0.000000000004 -711.921428586 17 7.093927869271e+02 -4.077293602228e+03 1.446271724697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754615. IVT= 159020 IEndB= 159020 NGot= 2818572288 MDV= 2553786754 LenX= 2553786754 LenY= 2553740517 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.56684384e-01 -1.01212262e+00 2.08890060e+00 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 8 7 7 7 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 1 1 -0.005060456 -0.003613683 -0.036722015 0.001929584 -0.000136447 -0.004800965 0.004041803 0.018416360 0.002822636 -0.002665309 -0.031353668 0.001321578 0.023962703 0.001346374 0.003070075 -0.009994877 0.014653883 -0.007116200 0.006790550 0.007349764 0.001817131 -0.015010856 0.002063452 -0.004296728 -0.000411115 0.003719991 -0.000454378 0.000651025 -0.002822096 0.004572379 0.000214422 0.002691953 -0.014459431 0.001129441 -0.002356799 0.004182949 -0.001749485 0.000160346 -0.007896681 0.003295763 0.000181723 -0.004144816 -0.008186303 -0.005185512 0.000157934 0.004087641 -0.000647518 0.026153498 -0.006501011 0.000531283 -0.007057308 -0.005089436 -0.002760885 0.015748003 0.005750263 -0.005424566 -0.004823581 -0.007244181 -0.002313054 0.014392717 0.003242429 -0.007556200 0.001837392 0.001852789 0.007256270 0.003709714 0.005269987 -0.000288385 -0.004934891 0.003488426 0.005875162 0.005519321 -0.005497103 -0.006162452 -0.002480235 -0.001626658 -0.006568879 -0.005321843 0.006680005 0.007169816 0.002358012 -0.001413862 -0.004247445 0.016101285 0.005646728 -0.005557495 0.002977497 0.002655409 0.006395320 0.004426694 0.002198016 0.001466798 -0.006062434 0.003135212 0.002625946 -0.005738801 0.000671600 0.005888952 0.005612458 -0.006758311 -0.001459369 -0.000295075 0.002018271 0.003605599 -0.006749603 0.001248328 0.005797417 0.004953813 -0.006747645 -0.000482780 -0.000239363 -0.007443096 0.000989820 0.000629270 0.003151083 0.004768128 0.005028343 0.002578317 -0.005768573 0.003419654 0.002934639 0.009870837 0.010662946 0.010698572 -0.011597568 -0.012894159 -0.017923299 -0.006521821 -0.004986795 0.036722015 0.008104782 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -711.960171181090 -711.960241687427 -0.000070506337 -711.960241783342 -0.000000095916 -711.960190679730 0.000051103612 -711.960189686293 0.000000993437 -711.960191083227 -0.000001396934 -711.960191092495 -0.000000009268 -711.960191115785 -0.000000023290 -711.960191116043 -0.000000000257 -711.960191116106 -0.000000000064 -711.960191116114 -0.000000000008 -711.960191116 11 7.082330814404e+02 -4.035935182650e+03 1.426109980543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754615. IVT= 159020 IEndB= 159020 NGot= 2818572288 MDV= 2553786754 LenX= 2553786754 LenY= 2553740517 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.734632 -14.053673 -14.022951 -13.989175 -10.000126 -9.933231 -9.916868 -9.914425 -9.900490 -9.885009 -9.884163 -9.881553 -9.879695 -9.877696 -9.867237 -9.866353 -0.955806 -0.892074 -0.839596 -0.743253 -0.728161 -0.714908 -0.664230 -0.658430 -0.610120 -0.609454 -0.597637 -0.562257 -0.552608 -0.519146 -0.497073 -0.482135 -0.472135 -0.464491 -0.442617 -0.425728 -0.420261 -0.412351 -0.392668 -0.386636 -0.377356 -0.371194 -0.361285 -0.355113 -0.350092 -0.343751 -0.333547 -0.331511 -0.324569 -0.319852 -0.318878 -0.309374 -0.299423 -0.294914 -0.279247 -0.277192 -0.273176 -0.265475 -0.263954 -0.259683 -0.228658 -0.219365 -0.204255 -0.160023 -0.029356 0.045782 0.057241 0.080200 0.081155 0.092322 0.098026 0.104111 0.106831 0.113370 0.118650 0.122929 0.127858 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13253 0.85918 0.97558 0.84656 1.05348 1.26447 1.05751 0.37060 0.44606 0.23351 1.15936 0.83091 0.82487 0.76914 0.91332 0.89567 1.20907 0.06795 0.04723 0.38492 1.15921 0.83116 0.82977 0.69871 1.15464 0.95233 0.97091 0.42746 0.17149 0.18628 1.15943 0.83104 0.85144 0.77004 1.04363 1.01468 0.97048 0.28475 0.35250 0.22551 1.17434 0.81417 0.72871 0.65269 0.89591 0.84725 0.88395 0.09490 0.12169 0.15998 1.17435 0.81415 0.73067 0.63885 0.78494 0.91761 0.92248 0.02890 0.15176 0.18876 1.17433 0.81416 0.72508 0.63561 0.86327 0.90588 0.87911 0.09533 0.21535 0.11568 1.17431 0.81416 0.72573 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0.51003 0.28506 0.51125 0.27759 0.51104 0.27748 0.50981 0.28575 0.51352 0.26599 0.49298 0.18983 0.49723 0.19863 0.49678 0.19673 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 O N N N 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 H H -0.239466 -0.102442 -0.381981 -0.503509 -0.373575 -0.352448 -0.423806 -0.381455 0.001263 -0.020545 -0.446990 -0.716828 -0.739682 -0.712534 -0.718292 0.197244 0.216815 0.179904 0.201674 0.190891 0.188301 0.198195 0.220056 0.184362 0.259464 0.190826 0.239787 0.179542 0.209275 0.196214 0.214624 0.212293 0.196882 0.237408 0.218230 0.204908 0.211158 0.211483 0.204438 0.220489 0.317193 0.304145 0.306490 0.00000 -4.87447628e-01 -2.15291251e-01 1.02242173e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2390 -0.5472 2.5987 2.9305 -102.8444 -100.0773 -100.9928 -1.3327 4.4476 -0.9626 -1.5395 1.2275 0.3120 -1.3327 4.4476 -0.9626 -14.4662 -26.1943 -28.3244 15.3495 -15.8512 -6.5000 -4.1975 -20.7923 -14.1690 -4.8524 -3773.2161 -3036.1340 -705.0044 -37.4237 62.6291 -139.4587 115.3720 32.5462 1.2229 -1103.3453 -757.0542 -536.7046 5.7621 4.7191 15.7751 0 -711.9601911 3.366E-9 9.463E-6 -1.1446024,0.9126209,0.2319815,-0.9908191,3.306655,-0.7156963 C01 [X(C12H27N3O1)] -0.4874476 -0.2152913 1.0224217 @ -0.000005527 0.000006403 -0.000005233 0.000009150 -0.000022430 0.000026727 0.000027705 -0.000011202 -0.000004007 -0.000002743 0.000021642 0.000011487 0.000001724 0.000012004 -0.000009331 0.000019355 0.000014345 -0.000006752 -0.000025153 -0.000009602 -0.000006256 0.000005221 -0.000008243 0.000009382 0.000008332 -0.000013610 0.000003722 -0.000001923 0.000004925 -0.000003511 -0.000021876 0.000056537 -0.000009297 -0.000004146 -0.000003396 -0.000000033 -0.000007234 0.000006018 0.000006140 0.000007032 -0.000001641 0.000002886 0.000008411 0.000005200 -0.000006881 -0.000007900 -0.000028371 0.000009970 -0.000001701 -0.000003206 0.000005023 0.000002673 0.000004242 -0.000004177 -0.000002014 -0.000007000 -0.000001122 -0.000001235 -0.000004207 -0.000004718 -0.000002180 -0.000005129 0.000001314 0.000005907 0.000005064 0.000002247 -0.000004213 -0.000002222 -0.000003790 0.000002082 0.000002622 -0.000006736 0.000000276 0.000002933 0.000000059 -0.000000828 -0.000001895 -0.000002450 -0.000000542 -0.000005923 0.000015863 -0.000004679 -0.000001949 0.000001913 0.000002623 -0.000000555 0.000006229 -0.000000448 0.000000352 0.000000447 0.000001411 -0.000005989 0.000003208 0.000004529 0.000001445 -0.000003220 0.000001779 -0.000000296 -0.000001824 0.000005812 -0.000003293 -0.000006015 0.000001924 0.000001697 -0.000005423 0.000000249 0.000000009 -0.000006473 0.000003503 -0.000002596 -0.000005232 -0.000002844 0.000001541 -0.000003983 -0.000002599 0.000002152 -0.000002705 -0.000007694 0.000001023 -0.000002379 -0.000009123 0.000002904 0.000000001 -0.000008389 -0.000005849 0.000005488 0.000005294 -0.000004456 -0.000000560 202.14789999999994 AuxInfo=1/0/N:12,13,14,15,7,8,5,6,11,9,10,16,4,3,2,1/E:(1,2,3,4)(5,6)(7,8)(10,11)/CRV:12.3,16.1/rA:43O1NNNCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s5;s6;s7;s8;s2;s9;s9;s10;s10;s1s3s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000017547 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C12H27N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.14789999999994 0 1 AuxInfo=1/0/N:12,13,14,15,7,8,5,6,11,9,10,16,4,3,2,1/E:(1,2,3,4)(5,6)(7,8)(10,11)/CRV:12.3,16.1/rA:43O1NNNCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s5;s6;s7;s8;s2;s9;s9;s10;s10;s1s3s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11189.inp" -scrdir="/scratch/" chk=000017547-Freq.chk nprocshared=8 mem=21GB #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 000017547 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 16 14 14 14 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 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 2 2 2 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 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 (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| 0.000148 0.000031 0.060606 0.022402 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.700210e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1189.6319279160 214 492 214 64 64 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 43 43 43 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 0 202.14789999999994 AuxInfo=1/0/N:12,13,14,15,7,8,5,6,11,9,10,16,4,3,2,1/E:(1,2,3,4)(5,6)(7,8)(10,11)/CRV:12.3,16.1/rA:43O1NNNCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s5;s6;s7;s8;s2;s9;s9;s10;s10;s1s3s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.054198 0.000000 2.322081 3.535769 0.000000 2.835084 4.794991 1.421365 0.000000 4.278106 1.484474 4.853223 6.171554 0.000000 3.759820 1.485672 3.725510 4.872055 2.495342 0.000000 4.433964 2.538349 5.487714 6.722557 1.547148 3.856162 0.000000 4.591299 2.531573 4.998859 5.961997 3.144519 1.544312 4.375565 0.000000 4.129383 3.062098 5.768923 6.796750 2.612444 4.316760 1.551352 4.499958 0.000000 5.568816 3.910751 5.635601 6.395134 4.620458 2.595790 5.918173 1.552551 6.024050 0.000000 2.480665 1.472293 2.465626 3.819132 2.472323 2.457387 3.102383 3.810086 3.718291 4.989016 0.000000 4.935357 4.458729 6.718187 7.646693 3.951550 5.802066 2.539384 6.040453 1.546880 7.555072 4.802910 0.000000 5.066981 3.674753 6.724535 7.714445 3.145851 4.538796 2.566223 4.188267 1.546787 5.608524 4.736590 2.542750 0.000000 6.549791 5.051447 6.957877 7.609238 5.589380 3.939545 6.713989 2.540832 6.570613 1.547376 6.260848 8.044985 5.815990 0.000000 6.594218 4.573648 6.206078 7.056373 5.084530 3.149410 6.548256 2.578157 6.967444 1.548903 5.539747 8.513658 6.620163 2.542617 0.000000 1.263937 2.502173 1.393888 2.474392 3.796672 3.110359 4.252851 4.286139 4.395738 5.234568 1.540888 5.354648 5.382297 6.441718 6.006150 0.000000 4.956003 2.096219 5.618104 6.884648 1.103514 2.584656 2.169880 2.677388 2.899567 4.123416 3.392099 4.321661 2.848172 4.889490 4.586199 4.577711 0.000000 4.959383 2.165358 5.086628 6.482640 1.122233 2.909236 2.186553 3.773975 3.560087 5.094478 2.740290 4.722724 4.153709 6.189117 5.237746 4.242982 1.780925 0.000000 3.318880 2.102022 2.966680 3.955407 3.415691 1.108147 4.633380 2.157524 4.945844 2.737046 2.530107 6.361976 5.276414 4.141204 3.378072 2.638250 3.643131 3.812090 0.000000 4.638135 2.159037 4.149977 5.370777 2.743818 1.120696 4.255204 2.200359 5.024715 2.914322 2.879446 6.482445 5.265703 4.347445 2.875133 3.775106 2.817809 2.718487 1.788329 0.000000 4.275904 2.886513 5.183844 6.410282 2.192439 4.317837 1.109840 5.120478 2.178039 6.631062 2.890659 2.685126 3.511663 7.561652 7.210906 4.021071 3.089060 2.493060 4.939280 4.654052 0.000000 5.544298 3.461834 6.529717 7.798052 2.159640 4.624583 1.110899 4.994627 2.188312 6.509597 4.096637 2.815056 2.797617 7.204626 7.013468 5.335440 2.446132 2.479285 5.516351 4.864928 1.769389 0.000000 4.131544 2.659140 5.019504 5.853726 3.367250 2.151082 4.279195 1.107384 4.021687 2.186261 3.911128 5.504854 3.621668 2.716606 3.526434 4.137874 2.961122 4.235471 2.532809 3.089062 5.045574 4.982421 0.000000 5.370846 2.884803 5.856474 6.922687 2.940748 2.197403 4.149256 1.109432 4.391826 2.172460 4.298924 5.917876 3.864458 2.787692 2.803401 5.049902 2.139156 3.502595 3.087411 2.522661 5.033547 4.537288 1.782647 0.000000 3.086135 2.667361 4.909449 5.828640 2.800298 3.900142 2.159019 4.182331 1.108032 5.639961 3.166164 2.174836 2.162687 6.260169 6.702523 3.517007 3.215724 3.810815 4.312561 4.760994 2.531472 3.082254 3.581638 4.351241 0.000000 5.165326 4.100807 5.081716 5.647970 5.100746 2.784206 6.354432 2.167564 6.381495 1.111772 4.930820 7.874383 6.131273 2.164989 2.168948 4.865347 4.802126 5.596451 2.463389 3.225224 6.945399 7.082182 2.523901 3.077977 5.817425 0.000000 2.766333 2.106660 3.139166 4.399889 2.561063 3.396342 2.630569 4.623922 3.313983 5.931465 1.104047 4.120669 4.592811 7.116722 6.504552 2.129295 3.620136 2.792038 3.601727 3.781978 2.079808 3.603006 4.618643 4.958092 2.898420 5.945450 0.000000 3.368402 2.168375 2.505890 3.924047 2.946460 2.697714 3.792932 4.215543 4.676122 5.211677 1.123766 5.744176 5.651819 6.620770 5.459899 2.195092 3.841824 2.788307 2.718496 2.687136 3.502877 4.639250 4.568104 4.668564 4.240767 5.146899 1.788035 0.000000 4.716578 4.604430 6.384110 7.281384 4.214751 6.046194 2.785307 6.534183 2.205259 8.050605 4.600947 1.106719 3.515289 8.697157 8.958251 5.091375 4.821632 4.843386 6.504301 6.680981 2.465577 3.179363 6.056235 6.516446 2.527760 8.274358 3.742039 5.487965 0.000000 5.964896 5.098458 7.621634 8.628212 4.294618 6.407542 2.814862 6.578540 2.202769 8.105772 5.536207 1.108383 2.819147 8.538056 8.963081 6.274758 4.544719 4.931858 7.092335 6.972970 3.034828 2.636155 6.133813 6.279152 3.105435 8.544676 4.823096 6.379486 1.790375 0.000000 5.143977 5.110550 7.162836 7.939486 4.793201 6.367902 3.510957 6.448103 2.200468 7.895039 5.486110 1.105904 2.784670 8.234526 8.994929 5.789872 5.059585 5.667918 6.837920 7.164725 3.714194 3.830317 5.750108 6.392451 2.529833 8.157230 4.886430 6.507748 1.787021 1.788268 0.000000 5.302995 4.464542 7.201470 8.040677 4.161837 5.267843 3.527582 4.780961 2.195865 6.084662 5.451465 2.755276 1.106071 6.098298 7.251124 5.846127 3.881414 5.208996 5.872074 6.107378 4.349736 3.802719 4.011624 4.572886 2.534145 6.521672 5.308571 6.448730 3.776571 3.118433 2.536921 0.000000 6.069855 4.370029 7.607139 8.674651 3.498204 5.206306 2.816931 4.821209 2.201723 6.215935 5.451474 2.840662 1.108529 6.356318 7.069147 6.281788 3.065802 4.327406 6.065457 5.769928 3.796001 2.591190 4.418423 4.266306 3.095307 6.870914 5.227858 6.263289 3.859521 2.666682 3.193449 1.788775 0.000000 4.924495 3.206700 6.384130 7.383041 2.849691 3.757534 2.858578 3.174775 2.207289 4.544812 4.486146 3.513992 1.104761 4.725929 5.570121 5.128228 2.295892 3.884286 4.528930 4.494552 3.883966 3.197604 2.641574 2.825436 2.490936 5.127567 4.600176 5.333197 4.377617 3.855821 3.782680 1.781840 1.794288 0.000000 6.195062 5.095119 6.922357 7.469896 5.708664 4.195338 6.643116 2.780829 6.248672 2.204389 6.287919 7.645232 5.438097 1.105871 3.514679 6.300615 5.056112 6.468999 4.316881 4.840401 7.493297 7.195383 2.492721 3.144843 5.863138 2.516196 7.080042 6.813264 8.329077 8.200694 7.696916 5.535256 6.079316 4.408097 0.000000 7.147478 5.284667 7.639685 8.418027 5.527672 4.288564 6.611302 2.812156 6.525269 2.198009 6.619004 7.978491 5.603896 1.107495 2.816142 7.013140 4.664353 6.085411 4.737254 4.578656 7.548856 6.938293 3.074479 2.602276 6.400577 3.095747 7.386779 6.973891 8.714124 8.335603 8.207214 5.940848 5.964331 4.515405 1.788202 0.000000 7.346500 6.003805 7.573788 8.109002 6.608371 4.779589 7.784818 3.514172 7.660585 2.203676 7.126827 9.134108 6.913958 1.106032 2.782319 7.212987 5.931170 7.141761 4.832273 5.081245 8.605189 8.281779 3.741427 3.805489 7.309330 2.520308 8.042441 7.403327 9.769742 9.641675 9.302710 7.159195 7.448824 5.827271 1.789671 1.787547 0.000000 7.406352 5.615071 6.916478 7.623642 6.186030 4.160563 7.641338 3.538482 8.003203 2.200399 6.517088 9.549758 7.595879 2.755154 1.106137 6.847990 5.675685 6.333525 4.214457 3.902526 8.301879 8.110217 4.365048 3.803158 7.696218 2.537058 7.518793 6.402382 10.006824 10.016498 9.982837 8.157477 8.054108 6.522148 3.776331 3.116792 2.534203 0.000000 7.161809 4.776451 6.905274 7.877280 4.958362 3.513675 6.400322 2.825301 6.908666 2.196971 5.877644 8.437239 6.439561 2.833637 1.107754 6.568434 4.298180 5.033379 4.032860 3.112635 7.145588 6.696195 3.817241 2.595903 6.820063 3.096878 6.737654 5.799390 8.950871 8.755327 8.969795 7.139678 6.721382 5.400776 3.851517 2.656316 3.183678 1.787701 0.000000 6.298753 4.290064 5.570283 6.472404 4.879103 2.859799 6.402100 2.874701 6.995551 2.216153 5.024318 8.520411 6.885854 3.519038 1.105144 5.534142 4.593062 4.861597 2.981089 2.308553 6.920647 6.915495 3.892188 3.212649 6.693024 2.515391 6.019922 4.752988 8.837938 8.996772 9.087740 7.600322 7.358440 5.908664 4.384074 3.853050 3.787075 1.784859 1.788634 0.000000 3.240147 3.708531 1.021350 2.077822 4.913538 3.733203 5.712015 5.136512 6.235612 5.688482 2.613543 7.242218 7.180943 7.121880 6.002002 2.113912 5.684940 4.928940 3.032996 3.874763 5.386048 6.676575 5.369503 5.929716 5.493111 5.189271 3.344758 2.195015 6.900468 8.061037 7.799540 7.773619 7.978627 6.786098 7.241659 7.762074 7.693311 6.697230 6.676719 5.221396 0.000000 2.880708 5.265241 2.023586 1.030581 6.562743 5.580835 6.893488 6.674270 6.881382 7.237811 4.171394 7.538715 7.919078 8.403509 7.971031 2.780911 7.352823 6.901943 4.754506 6.130249 6.464319 7.975310 6.464144 7.595269 5.899164 6.527612 4.516572 4.378584 7.061996 8.546964 7.778097 8.182087 8.885905 7.723137 8.182245 9.185752 8.955669 8.581493 8.750053 7.407237 2.744799 0.000000 2.801440 4.874753 2.021081 1.030518 6.324609 4.797226 6.915348 5.660906 6.814907 5.962022 4.167922 7.730840 7.567667 7.048640 6.764993 2.740975 6.909386 6.768342 3.805303 5.426453 6.747666 8.006923 5.446743 6.690572 5.790354 5.123369 4.842491 4.427976 7.486376 8.744475 7.916596 7.795415 8.580224 7.166621 6.824482 7.926833 7.494090 7.259203 7.645087 6.311088 2.759078 1.686864 0.000000 C12H27N3O 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 0 202.14789999999994 AuxInfo=1/0/N:12,13,14,15,7,8,5,6,11,9,10,16,4,3,2,1/E:(1,2,3,4)(5,6)(7,8)(10,11)/CRV:12.3,16.1/rA:43O1NNNCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2;s2;s5;s6;s7;s8;s2;s9;s9;s10;s10;s1s3s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4004857 0.3453778 0.2180618 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= 11325 NPrTT= 55695 LenC2= 10284 LenP2D= 32398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 2.57D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -711.496730545715 -711.640097680222 -0.143367134506 -711.743739613819 -0.103641933597 -711.011143955057 0.732595658761 -711.901881920265 -0.890737965207 -711.956179220161 -0.054297299897 -711.959962705514 -0.003783485352 -711.960224839760 -0.000262134246 -711.960244016376 -0.000019176616 -711.960203969432 0.000040046944 -711.960203056069 0.000000913363 -711.960204321808 -0.000001265739 -711.960204331169 -0.000000009361 -711.960204360931 -0.000000029762 -711.960204361536 -0.000000000605 -711.960204361552 -0.000000000017 -711.960204361568 -0.000000000015 -711.960204362 17 7.082330437281e+02 -4.035935153805e+03 1.426109977799e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754979. IVT= 159384 IEndB= 159384 NGot= 2818572288 MDV= 2553786390 LenX= 2553786390 LenY= 2553740153 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= 23005 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 2818571640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269607985. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 9.60D-15 1.00D-09 XBig12= 1.50D+02 3.87D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 2.38D+01 1.87D+00. 129 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 5.81D-02 3.55D-02. 129 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 1.74D-05 6.63D-04. 50 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 6.43D-10 3.20D-06. 3 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 4.18D-14 2.15D-08. 1 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 5.04D-17 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 570 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.281 4.797 164.117 1.744 1.270 140.803 232.886 12.786 251.492 11.411 4.386 246.938 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2202.400S 2017-04-22T17:42:23.000+02:00 -18.73463 -14.05367 -14.02295 -13.98918 -10.00013 -9.93323 -9.91687 -9.91442 -9.90049 -9.88501 -9.88416 -9.88155 -9.87969 -9.87770 -9.86724 -9.86636 -0.95580 -0.89207 -0.83960 -0.74325 -0.72816 -0.71491 -0.66423 -0.65843 -0.61012 -0.60945 -0.59764 -0.56226 -0.55261 -0.51915 -0.49707 -0.48214 -0.47214 -0.46449 -0.44262 -0.42573 -0.42026 -0.41235 -0.39267 -0.38663 -0.37735 -0.37119 -0.36129 -0.35511 -0.35009 -0.34375 -0.33355 -0.33151 -0.32457 -0.31985 -0.31888 -0.30937 -0.29942 -0.29491 -0.27925 -0.27719 -0.27318 -0.26548 -0.26395 -0.25968 -0.22866 -0.21936 -0.20425 -0.16002 -0.02936 0.04578 0.05724 0.08020 0.08115 0.09232 0.09803 0.10411 0.10683 0.11337 0.11865 0.12293 0.12785 0.13303 0.13805 0.13980 0.14488 0.14883 0.15043 0.15184 0.15811 0.16361 0.16465 0.17379 0.17548 0.17628 0.18101 0.18651 0.19360 0.19422 0.20343 0.20647 0.21268 0.21931 0.22095 0.22760 0.23054 0.23818 0.24679 0.25262 0.26799 0.27516 0.28121 0.28753 0.29522 0.30174 0.30842 0.32315 0.33108 0.33635 0.34130 0.34530 0.34876 0.35308 0.36070 0.36429 0.37027 0.37928 0.38563 0.38999 0.39960 0.41283 0.41573 0.42989 0.43981 0.44337 0.45285 0.46055 0.47245 0.48268 0.48595 0.49427 0.50307 0.50996 0.52292 0.52698 0.53288 0.55512 0.56013 0.57290 0.59452 0.62078 0.63495 0.65937 0.73683 0.73914 0.78267 0.80761 0.82490 0.83116 0.85323 0.85970 0.88644 0.90982 0.92149 0.92745 0.92997 0.94256 0.94952 0.95977 0.97254 0.97551 0.99858 1.02045 1.04279 1.04987 1.05710 1.06011 1.06907 1.08001 1.09262 1.09751 1.11570 1.13150 1.13790 1.15203 1.16758 1.18888 1.20582 1.21478 1.22128 1.23415 1.24091 1.27208 1.28826 1.29980 1.33834 1.36378 1.41114 1.41826 1.44474 1.49504 1.59613 1.70965 22.44303 22.50149 22.50980 22.57548 22.62234 22.62444 22.63844 22.65523 22.66886 22.68081 22.69055 22.69661 31.39307 31.46133 31.55861 41.55855 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 O N N N 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 H H -0.239459 -0.102444 -0.381960 -0.503507 -0.373448 -0.352483 -0.423821 -0.381519 0.001173 -0.020591 -0.447009 -0.716856 -0.739616 -0.712530 -0.718206 0.197209 0.216775 0.179893 0.201696 0.190905 0.188310 0.198198 0.220074 0.184383 0.259490 0.190842 0.239783 0.179550 0.209283 0.196219 0.214624 0.212289 0.196873 0.237397 0.218234 0.204913 0.211154 0.211459 0.204419 0.220482 0.317191 0.304145 0.306489 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 O N N N C C C C C C C C C C C C -0.239459 -0.102444 -0.064769 0.107126 0.023219 0.040118 -0.037313 0.022938 0.260663 0.170250 -0.027676 -0.096730 -0.093056 -0.078229 -0.081847 0.197209 0.00000 5.14463807e-01 2.03895378e-01 1.01139356e+00 1.65280676e+02 4.79700058e+00 1.64116605e+02 1.74378626e+00 1.27030052e+00 1.40803460e+02 -0.0002 0.0002 0.0005 2.0741 8.8887 11.1785 16.1184 20.6519 28.5958 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9068 20.4037 28.1435 35.9102 44.6047 56.8284 89.5225 100.8258 116.8522 131.5309 155.2576 180.3851 200.5298 208.8460 214.4245 228.0443 235.8669 248.6688 270.5551 290.1774 311.8470 341.6848 357.2774 378.3223 396.4198 404.4736 413.3408 440.1364 477.6844 548.1160 571.6151 628.1616 735.7488 750.6899 772.2592 775.4422 797.2927 824.1689 882.5707 903.6043 917.7919 918.6462 938.2854 938.7167 945.7280 954.2261 955.7582 975.8475 995.2756 1013.5235 1053.2758 1088.9224 1107.2615 1126.8666 1130.7084 1138.6163 1163.2415 1178.0064 1179.5952 1187.1010 1225.8424 1230.6776 1247.3693 1252.9239 1271.2752 1283.7120 1288.6647 1300.5790 1306.1617 1328.4810 1336.5139 1347.4527 1350.5914 1364.5636 1368.9772 1373.2432 1377.0489 1381.5785 1390.9763 1396.8550 1432.2218 1450.6712 1456.6907 1462.0611 1467.2391 1469.3082 1472.4659 1474.2567 1475.3674 1478.6795 1481.8771 1483.1528 1488.2368 1495.1923 1627.7862 1679.6639 2803.9207 2830.8802 2848.0355 2952.9634 2957.0556 2960.3844 2965.5309 2966.2953 2967.3880 2971.2447 2991.5137 3000.7542 3009.0884 3038.5791 3050.6261 3051.2600 3054.3158 3057.4267 3060.6454 3065.4942 3066.1525 3068.1550 3071.9703 3074.3219 3389.1118 3503.0893 3543.7049 4.8620 4.3056 3.9192 2.5971 3.8180 2.6573 2.7461 2.4406 1.6372 2.3928 2.1815 2.4079 1.1917 1.3784 1.3503 1.5664 1.2414 2.6229 1.9178 2.6125 2.4410 2.7250 2.6601 2.0988 2.1560 2.4137 2.1455 2.4723 2.5133 1.9856 1.8748 2.2597 3.6360 2.2659 1.7718 1.3660 2.7643 2.4237 1.7954 2.0857 1.1964 1.1814 2.0662 3.2075 1.6937 1.3489 1.4912 1.6882 1.7348 1.9391 3.0251 2.5016 2.2398 2.0801 2.1950 2.3892 2.4275 1.8220 1.8259 2.1509 1.4007 1.7384 1.2977 1.4931 1.4455 1.1959 1.2193 1.3562 1.2421 1.4370 1.4814 1.5166 1.4024 1.3880 1.3319 1.2322 1.3285 1.2695 1.2302 1.2185 1.5937 1.1184 1.0762 1.0665 1.0558 1.0466 1.0570 1.0772 1.0634 1.0738 1.0666 1.0601 1.0502 1.0528 7.7457 1.0645 1.0720 1.0722 1.0696 1.0798 1.0553 1.0386 1.0405 1.0371 1.0508 1.0478 1.0864 1.0857 1.0957 1.1011 1.0980 1.0840 1.0882 1.0993 1.0974 1.0987 1.0988 1.0996 1.0987 1.0978 1.0429 1.0984 1.0794 0.0007 0.0011 0.0018 0.0020 0.0045 0.0051 0.0130 0.0146 0.0132 0.0244 0.0310 0.0462 0.0282 0.0354 0.0366 0.0480 0.0407 0.0956 0.0827 0.1296 0.1399 0.1874 0.2001 0.1770 0.1996 0.2327 0.2160 0.2822 0.3379 0.3515 0.3609 0.5254 1.1597 0.7524 0.6226 0.4839 1.0353 0.9700 0.8240 1.0033 0.5938 0.5874 1.0718 1.6653 0.8925 0.7237 0.8026 0.9472 1.0125 1.1736 1.9773 1.7477 1.6179 1.5562 1.6534 1.8250 1.9353 1.4897 1.4969 1.7858 1.2402 1.5513 1.1897 1.3809 1.3764 1.1612 1.1930 1.3516 1.2485 1.4942 1.5591 1.6224 1.5072 1.5227 1.4707 1.3691 1.4842 1.4277 1.4024 1.4008 1.9261 1.3867 1.3455 1.3432 1.3392 1.3313 1.3503 1.3794 1.3638 1.3833 1.3799 1.3739 1.3705 1.3868 12.0922 1.7694 4.9658 5.0627 5.1117 5.5479 5.4368 5.3628 5.3914 5.3765 5.4518 5.4503 5.7285 5.7598 5.8455 5.9900 6.0203 5.9463 5.9811 6.0542 6.0567 6.0832 6.0862 6.0989 6.1091 6.1130 7.0575 7.9420 7.9861 1.6287 1.0352 0.4456 0.3169 0.8667 0.1112 0.3511 0.3799 16.5418 2.5438 3.9236 2.3532 1.7908 2.0294 2.2663 0.2012 0.8796 7.6670 3.4323 9.4111 3.4077 6.7420 4.4150 0.0460 4.8863 3.4033 0.3290 1.8356 0.5465 88.8944 61.6661 34.4144 2.0323 6.5017 63.1385 63.0424 29.0514 7.1454 0.5598 0.7446 5.0690 3.3100 3.0292 20.7150 12.5915 0.4564 2.2734 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