Gaussian 09 GINC-KIMIK2075 CBGUSER 000209600 EM64L-G09RevD.01 12-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 226.16599999999988 0 1 AuxInfo=1/0/N:9,10,18,16,17,14,15,5,7,6,13,11,12,4,8,3,2,1/E:(1,2)(4,5)(6,7)(12,13)/CRV:6.3,7.3,11.3,12.3,13.3,15.3/rA:43OONCCCCC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s3;s1s4;s1;s6;s6;s8;s8;;s11s13;s12s13;s11;s12;s13;s4;s5;s5;s6;s7;s7;s3;s9;s9;s9;s10;s10;s10;s14;s15;s2;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4692.inp" -scrdir="/scratch/" chk=000209600.chk nprocshared=4 mem=3GB #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 000209600 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 7 8 4 34 5 6 25 5 7 19 20 21 9 10 22 23 24 11 12 26 27 28 29 30 31 14 16 15 17 14 15 18 32 33 35 36 37 38 39 40 41 42 43 1.4621 1.3983 1.4315 0.9873 1.4898 1.496 1.0261 1.5462 1.5368 1.1148 1.1212 1.1109 1.538 1.5352 1.1223 1.1031 1.1016 1.4087 1.408 1.0953 1.0948 1.0946 1.0981 1.0944 1.095 1.4005 1.491 1.401 1.4912 1.4031 1.4027 1.4951 1.0873 1.0874 1.0974 1.0991 1.11 1.0986 1.1022 1.0986 1.1002 1.098 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 5 5 6 2 2 2 5 5 7 3 3 3 4 4 20 3 3 3 9 9 10 1 1 1 4 4 23 1 1 11 6 6 6 26 26 27 6 6 6 29 29 30 8 8 14 8 8 15 14 14 15 11 11 13 12 12 13 11 11 11 35 35 36 12 12 12 38 38 39 13 13 13 41 41 42 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 8 34 6 25 25 5 7 19 7 19 19 4 20 21 20 21 21 9 10 22 10 22 22 4 23 24 23 24 24 11 12 12 26 27 28 27 28 28 29 30 31 30 31 31 14 16 16 15 17 17 15 18 18 13 32 32 13 33 33 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 113.7549 110.1939 113.7153 109.5928 110.1674 108.7394 109.9406 102.9168 112.0036 112.0196 110.8143 108.0114 109.7462 114.0831 109.2481 108.9702 106.708 113.6445 107.5756 107.2865 110.5745 108.7813 108.837 103.1861 110.2941 107.6783 112.0776 112.5488 110.711 118.7685 118.9113 122.1241 111.0928 112.0233 111.7805 106.9982 107.1928 107.4836 110.8358 111.0602 112.2652 107.7581 107.1634 107.5457 118.258 120.9339 120.8078 118.2184 121.0673 120.7136 120.0793 119.9488 119.9686 120.6393 119.4753 119.8854 120.6803 119.4324 119.8872 111.8002 111.1964 111.4338 107.7073 107.3765 107.0933 111.6582 111.7015 111.2826 106.9957 107.4245 107.5331 110.5775 112.3191 112.3251 107.1923 107.1828 106.9497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 34 34 34 6 6 6 25 25 25 5 5 5 25 25 25 2 2 2 7 7 7 19 19 19 2 2 2 5 5 5 19 19 19 3 3 3 10 10 10 22 22 22 3 3 3 9 9 9 22 22 22 1 1 12 12 1 1 11 11 8 8 16 16 8 8 8 14 14 14 8 8 17 17 8 8 8 15 15 15 15 15 18 18 14 14 18 18 14 14 14 15 15 15 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 7 7 7 8 8 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 18 18 4 23 24 11 12 5 7 19 4 20 21 4 20 21 9 10 22 9 10 22 3 20 21 3 20 21 3 20 21 1 23 24 1 23 24 1 23 24 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 14 16 14 16 15 17 15 17 13 32 13 32 35 36 37 35 36 37 13 33 13 33 38 39 40 38 39 40 11 32 11 32 12 33 12 33 41 42 43 41 42 43 -166.142 -46.2591 74.6456 91.4545 -93.5243 -74.6697 48.2832 166.3838 -162.3682 -43.3547 76.3167 73.8475 -167.139 -47.4676 -63.3602 173.8818 56.9273 60.1117 -62.6464 -179.6009 -152.1667 88.5038 -27.7299 86.1299 -33.1995 -149.4332 -39.0987 -158.4281 85.3381 -53.4036 -172.0529 62.3814 67.6079 -51.0414 -176.6072 -166.5021 74.8486 -50.7171 -177.7985 -58.1931 62.5122 -56.705 62.9004 -176.3943 62.7617 -177.6329 -56.9276 -51.3923 -171.1444 68.4095 -176.0212 64.2267 -56.2194 64.5456 -55.2065 -175.6525 175.1307 -4.6978 0.2773 -179.5512 -175.1136 4.593 -0.2673 179.4393 -0.0859 179.9701 179.7428 -0.2012 132.0368 -107.5346 11.8665 -47.7873 72.6413 -167.9576 0.0659 179.9961 -179.6417 0.2885 -131.6363 -11.8654 108.333 48.063 167.8339 -71.9677 -0.1067 179.8371 179.2296 -0.8266 0.117 -179.8129 -179.2192 0.851 -89.472 30.2249 150.8391 89.865 -150.4381 -29.8239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 258 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= 12561 NPrTT= 62581 LenC2= 11164 LenP2D= 35200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.38D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00074 0.00168 0.00263 0.00293 0.00383 0.00435 0.00555 0.00653 0.00909 0.01360 0.01513 0.01553 0.01604 0.01749 0.01869 0.02028 0.02048 0.02070 0.02092 0.02183 0.02341 0.03748 0.04219 0.04418 0.04853 0.05158 0.05408 0.05475 0.05506 0.05569 0.05629 0.05743 0.05926 0.06666 0.07146 0.07209 0.07233 0.07241 0.07285 0.07432 0.07702 0.08889 0.10946 0.12129 0.12753 0.12967 0.15303 0.15620 0.15854 0.15978 0.15989 0.15999 0.16001 0.16003 0.16005 0.16007 0.16022 0.16037 0.16059 0.16101 0.16117 0.16310 0.16411 0.16630 0.17039 0.17334 0.18608 0.21265 0.23001 0.23295 0.23562 0.23697 0.24518 0.24863 0.25014 0.25103 0.25729 0.27337 0.28000 0.28807 0.29149 0.29634 0.31469 0.31601 0.31986 0.32223 0.32596 0.32996 0.33132 0.33191 0.33416 0.33425 0.33528 0.33630 0.33709 0.33784 0.33829 0.33866 0.33889 0.33901 0.33947 0.34054 0.34176 0.34245 0.34259 0.34314 0.34598 0.34934 0.35121 0.35379 0.36582 0.37394 0.40624 0.42342 0.42444 0.43814 0.45226 0.45250 0.45687 0.48432 0.49317 0.50237 RFO step: Lambda=-4.70545553D-08. 1 2 3 0.00281763 0.00001092 0.00000000 0.00001045 0.00000001 0.00000001 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 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 2.81303 2.69656 2.78091 1.87941 2.79566 2.81366 1.94932 2.92636 2.89757 2.09123 2.09146 2.10377 2.93649 2.91477 2.09701 2.08974 2.09198 2.68512 2.68122 2.09053 2.09304 2.08861 2.08593 2.08784 2.09408 2.67293 2.86739 2.67885 2.86872 2.67981 2.67430 2.87186 2.07429 2.07457 2.08543 2.08955 2.09030 2.08607 2.08430 2.09340 2.09323 2.08760 2.08660 2.00701 1.84975 2.03559 1.94892 1.93076 1.92494 1.92055 1.83220 1.96525 1.91480 1.90126 1.93439 1.88649 2.00031 1.89442 1.87012 1.87501 1.99242 1.89832 1.85347 1.93764 1.88594 1.89186 1.83682 1.92451 1.90827 1.92579 1.93581 1.93055 2.05774 2.09273 2.13115 1.93548 1.92895 1.94552 1.88320 1.88142 1.88709 1.92840 1.93737 1.93191 1.89930 1.88696 1.87833 2.05923 2.10292 2.12088 2.05565 2.11855 2.10893 2.06477 2.10772 2.11066 2.12615 2.07405 2.08298 2.12927 2.07124 2.08267 1.93597 1.94922 1.93486 1.89291 1.88937 1.85870 1.93487 1.94304 1.94587 1.89596 1.87000 1.87114 1.94013 1.94699 1.94615 1.87010 1.87239 1.88443 -3.11822 -1.04147 1.08471 1.71878 -1.48156 -1.38254 0.79597 2.83928 -2.84852 -0.77453 1.31549 1.19106 -3.01814 -0.92812 -1.08565 3.02321 0.99040 1.16669 -1.00764 -3.04045 -3.00025 1.21375 -0.80615 1.13021 -0.93898 -2.95887 -0.99034 -3.05953 1.20376 -0.93986 -3.01575 1.12194 1.21531 -0.86059 -3.00608 -2.93964 1.26765 -0.87785 3.08690 -1.10861 0.99053 -1.04306 1.04461 -3.13944 1.02935 3.11702 -1.06702 -0.97626 -3.08501 1.11344 3.10063 0.99188 -1.09285 1.03178 -1.07697 3.12148 3.09372 -0.02936 0.01225 -3.11083 -3.08791 0.04331 -0.00761 3.12361 -0.00214 -3.13922 3.12074 -0.01635 -3.05130 -0.93747 1.13226 0.10947 2.22330 -1.99015 -0.00740 3.12921 -3.13868 -0.00207 -2.59063 -0.47790 1.61079 0.54028 2.65300 -1.54149 -0.01203 3.12503 3.11968 -0.02645 0.01697 -3.11960 -3.11472 0.03189 -1.47826 0.60789 2.71642 1.65319 -2.54385 -0.43532 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00010 0.00008 0.00007 0.00008 0.00006 0.00005 0.00006 0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00009 0.00022 -0.00005 0.00008 -0.00008 -0.00003 0.00006 0.00011 -0.00005 0.00006 -0.00018 -0.00007 0.00024 0.00027 0.00022 0.00037 0.00040 0.00036 0.00003 -0.00003 -0.00002 -0.00008 -0.00039 -0.00037 -0.00041 -0.00034 -0.00032 -0.00036 0.00013 0.00002 0.00014 0.00003 -0.00012 -0.00007 -0.00013 -0.00007 0.00431 0.00424 0.00422 0.00432 0.00424 0.00422 0.00019 0.00009 0.00026 0.00003 0.00003 0.00000 -0.00005 0.00005 -0.00004 -0.00006 0.00001 -0.00005 -0.00009 -0.00001 0.00000 0.00001 -0.00005 -0.00011 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00006 0.00004 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00002 -0.00006 0.00002 -0.00001 -0.00002 0.00001 -0.00003 0.00007 -0.00007 -0.00008 -0.00012 0.00001 0.00007 -0.00001 0.00006 -0.00001 -0.00010 -0.00013 0.00005 0.00013 -0.00007 0.00005 -0.00003 0.00001 0.00004 0.00000 0.00003 0.00000 -0.00002 0.00008 -0.00007 -0.00002 -0.00005 0.00007 -0.00009 -0.00014 0.00017 0.00004 0.00015 -0.00015 -0.00001 -0.00007 0.00016 -0.00005 0.00001 0.00000 -0.00006 0.00000 0.00003 0.00006 -0.00002 -0.00003 -0.00004 0.00002 0.00012 -0.00014 0.00002 0.00006 -0.00008 -0.00001 -0.00015 0.00017 0.00001 -0.00006 0.00005 -0.00003 0.00001 0.00002 -0.00006 0.00001 -0.00003 -0.00001 -0.00005 0.00014 -0.00001 0.00011 -0.00010 0.00004 0.00003 -0.00007 0.00005 -0.00010 -0.00001 -0.00009 0.00019 -0.00003 -0.00105 -0.00121 -0.00118 -0.00058 -0.00064 0.00047 0.00034 0.00044 0.00166 0.00166 0.00168 0.00160 0.00160 0.00162 0.00010 -0.00002 0.00002 0.00020 0.00008 0.00012 0.00027 0.00024 0.00021 0.00033 0.00030 0.00027 0.00021 0.00019 0.00016 -0.00008 -0.00005 -0.00013 -0.00010 -0.00008 -0.00015 -0.00003 0.00000 -0.00008 -0.00010 -0.00002 -0.00002 -0.00002 0.00006 0.00006 -0.00005 0.00003 0.00003 0.00007 0.00007 0.00006 -0.00001 -0.00001 -0.00002 0.00004 0.00004 0.00003 -0.00018 -0.00001 -0.00011 0.00006 0.00027 0.00044 0.00021 0.00038 -0.00014 -0.00003 -0.00031 -0.00019 0.00167 0.00162 0.00179 0.00184 0.00180 0.00196 -0.00006 -0.00002 -0.00024 -0.00020 -0.00062 -0.00050 -0.00058 -0.00044 -0.00032 -0.00040 0.00028 0.00017 0.00050 0.00038 -0.00018 -0.00022 -0.00039 -0.00043 0.01062 0.01048 0.01036 0.01084 0.01070 0.01058 2.81322 2.69665 2.78117 1.87943 2.79569 2.81366 1.94927 2.92641 2.89753 2.09117 2.09147 2.10372 2.93640 2.91476 2.09702 2.08975 2.09193 2.68501 2.68121 2.09054 2.09301 2.08861 2.08592 2.08784 2.09408 2.67292 2.86745 2.67889 2.86869 2.67980 2.67428 2.87187 2.07429 2.07455 2.08541 2.08949 2.09033 2.08605 2.08428 2.09341 2.09319 2.08767 2.08653 2.00693 1.84962 2.03560 1.94899 1.93075 1.92500 1.92054 1.83210 1.96512 1.91486 1.90139 1.93433 1.88654 2.00028 1.89443 1.87016 1.87502 1.99245 1.89832 1.85346 1.93772 1.88588 1.89183 1.83677 1.92458 1.90818 1.92565 1.93598 1.93059 2.05790 2.09258 2.13115 1.93541 1.92911 1.94548 1.88322 1.88142 1.88703 1.92839 1.93740 1.93197 1.89928 1.88693 1.87829 2.05925 2.10305 2.12074 2.05567 2.11862 2.10885 2.06476 2.10756 2.11082 2.12616 2.07399 2.08303 2.12924 2.07125 2.08269 1.93591 1.94923 1.93483 1.89290 1.88932 1.85884 1.93486 1.94315 1.94577 1.89600 1.87002 1.87107 1.94018 1.94690 1.94614 1.87000 1.87258 1.88440 -3.11927 -1.04268 1.08354 1.71820 -1.48221 -1.38207 0.79632 2.83971 -2.84686 -0.77287 1.31716 1.19266 -3.01654 -0.92650 -1.08555 3.02319 0.99042 1.16689 -1.00756 -3.04033 -2.99998 1.21399 -0.80594 1.13054 -0.93867 -2.95860 -0.99012 -3.05934 1.20391 -0.93994 -3.01581 1.12181 1.21521 -0.86066 -3.00623 -2.93967 1.26764 -0.87793 3.08681 -1.10863 0.99051 -1.04309 1.04466 -3.13938 1.02931 3.11706 -1.06699 -0.97619 -3.08494 1.11350 3.10062 0.99187 -1.09287 1.03182 -1.07693 3.12151 3.09354 -0.02937 0.01214 -3.11077 -3.08764 0.04376 -0.00741 3.12399 -0.00228 -3.13925 3.12043 -0.01654 -3.04963 -0.93585 1.13405 0.11132 2.22510 -1.98819 -0.00746 3.12918 -3.13891 -0.00227 -2.59125 -0.47840 1.61021 0.53984 2.65268 -1.54189 -0.01175 3.12520 3.12017 -0.02606 0.01679 -3.11982 -3.11511 0.03146 -1.46764 0.61837 2.72678 1.66403 -2.53315 -0.42474 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.016606 0.002818 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.191835e-07 Optimization completed on the basis of negligible forces. -- 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 7 8 4 34 5 6 25 5 7 19 20 21 9 10 22 23 24 11 12 26 27 28 29 30 31 14 16 15 17 14 15 18 32 33 35 36 37 38 39 40 41 42 43 1.4886 1.427 1.4716 0.9945 1.4794 1.4889 1.0315 1.5486 1.5333 1.1066 1.1068 1.1133 1.5539 1.5424 1.1097 1.1058 1.107 1.4209 1.4188 1.1063 1.1076 1.1052 1.1038 1.1048 1.1081 1.4145 1.5174 1.4176 1.5181 1.4181 1.4152 1.5197 1.0977 1.0978 1.1036 1.1057 1.1061 1.1039 1.103 1.1078 1.1077 1.1047 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 4 5 5 6 2 2 2 5 5 7 3 3 3 4 4 20 3 3 3 9 9 10 1 1 1 4 4 23 1 1 11 6 6 6 26 26 27 6 6 6 29 29 30 8 8 14 8 8 15 14 14 15 11 11 13 12 12 13 11 11 11 35 35 36 12 12 12 38 38 39 13 13 13 41 41 42 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 8 34 6 25 25 5 7 19 7 19 19 4 20 21 20 21 21 9 10 22 10 22 22 4 23 24 23 24 24 11 12 12 26 27 28 27 28 28 29 30 31 30 31 31 14 16 16 15 17 17 15 18 18 13 32 32 13 33 33 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 114.9931 105.9828 116.6305 111.6649 110.6246 110.2908 110.0394 104.9772 112.6006 109.7101 108.9343 110.8326 108.088 114.6094 108.5422 107.15 107.4304 114.1572 108.7657 106.1963 111.0188 108.0566 108.3955 105.242 110.2663 109.336 110.3394 110.9137 110.6122 117.8999 119.9046 122.1061 110.8948 110.5206 111.4704 107.8996 107.7974 108.1224 110.489 111.003 110.6904 108.8217 108.115 107.6205 117.9852 120.4887 121.5174 117.7802 121.3841 120.8329 118.3027 120.7632 120.9317 121.8192 118.8344 119.3459 121.9981 118.6732 119.3281 110.923 111.682 110.8593 108.456 108.2527 106.4954 110.8599 111.3278 111.4901 108.6307 107.1428 107.2085 111.161 111.5543 111.5064 107.1486 107.2803 107.9701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 7 7 34 34 34 6 6 6 25 25 25 5 5 5 25 25 25 2 2 2 7 7 7 19 19 19 2 2 2 5 5 5 19 19 19 3 3 3 10 10 10 22 22 22 3 3 3 9 9 9 22 22 22 1 1 12 12 1 1 11 11 8 8 16 16 8 8 8 14 14 14 8 8 17 17 8 8 8 15 15 15 15 15 18 18 14 14 18 18 14 14 14 15 15 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 7 7 7 8 8 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 18 4 23 24 11 12 5 7 19 4 20 21 4 20 21 9 10 22 9 10 22 3 20 21 3 20 21 3 20 21 1 23 24 1 23 24 1 23 24 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 14 16 14 16 15 17 15 17 13 32 13 32 35 36 37 35 36 37 13 33 13 33 38 39 40 38 39 40 11 32 11 32 12 33 12 33 41 42 43 41 42 -178.6606 -59.6719 62.1495 98.4788 -84.8874 -79.2137 45.6059 162.6786 -163.208 -44.3775 75.3718 68.243 -172.9266 -53.1773 -62.2029 173.2169 56.7455 66.8465 -57.7336 -174.2051 -171.9015 69.5427 -46.189 64.7565 -53.7993 -169.531 -56.7422 -175.298 68.9703 -53.85 -172.7899 64.2822 69.632 -49.3079 -172.2358 -168.4292 72.6309 -50.2971 176.8666 -63.5187 56.7531 -59.7631 59.8515 -179.8766 58.9777 178.5923 -61.1358 -55.9357 -176.7582 63.7955 177.6531 56.8306 -62.6157 59.1167 -61.7059 178.8478 177.257 -1.6822 0.7018 -178.2373 -176.924 2.4816 -0.4362 178.9695 -0.1226 -179.8643 178.805 -0.9367 -174.8265 -53.713 64.8738 6.2724 127.386 -114.0273 -0.4239 179.2903 -179.833 -0.1188 -148.4321 -27.3817 92.2915 30.9555 152.0059 -88.3209 -0.6893 179.0511 178.7443 -1.5153 0.9723 -178.74 -178.4603 1.8273 -84.6981 34.8297 155.6395 94.7206 -145.7516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:9,10,18,16,17,14,15,5,7,6,13,11,12,4,8,3,2,1/E:(1,2)(4,5)(6,7)(12,13)/CRV:6.3,7.3,11.3,12.3,13.3,15.3/rA:43OONCCCCC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s3;s1s4;s1;s6;s6;s8;s8;;s11s13;s12s13;s11;s12;s13;s4;s5;s5;s6;s7;s7;s3;s9;s9;s9;s10;s10;s10;s14;s15;s2;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.667590 0.000000 3.962889 3.650484 0.000000 2.350504 1.431460 2.456524 0.000000 2.920221 2.421127 1.489755 1.546180 0.000000 4.841005 4.900276 1.495966 3.805133 2.499991 0.000000 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211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13223 0.85951 0.92991 0.91488 1.08815 1.28036 1.09389 0.27674 0.42042 0.32261 1.13227 0.85955 0.94007 0.89853 1.21899 1.12627 1.12108 0.42402 0.39705 0.33139 1.15944 0.83090 0.83891 0.78004 1.03977 0.91593 1.06715 0.23007 0.10493 0.32865 1.17446 0.81396 0.74872 0.53906 0.90045 0.78263 0.86298 0.07889 0.06122 0.13238 1.17434 0.81414 0.73019 0.66292 0.88607 0.88169 0.86083 0.16929 0.12326 0.13642 1.17440 0.81416 0.73413 0.53508 0.89914 0.80631 0.86524 0.14606 0.04139 0.04540 1.17442 0.81405 0.74807 0.62938 0.85760 0.97331 0.75980 0.09061 0.21340 0.06970 1.17436 0.81376 0.76097 0.36480 0.81231 0.89520 0.85640 0.06128 0.10358 0.19304 1.17423 0.81432 0.72787 0.66900 0.89744 0.92329 0.90249 0.17746 0.22418 0.18772 1.17423 0.81427 0.72708 0.68144 0.91753 0.90691 0.89601 0.20998 0.20734 0.18294 1.17435 0.81387 0.75727 0.35766 0.92075 0.91104 0.77419 -0.12523 -0.16667 0.20684 1.17435 0.81388 0.75750 0.36294 0.92324 0.90921 0.77279 -0.18793 -0.09464 0.21156 1.17437 0.81400 0.75934 0.34560 0.91245 0.91863 0.76647 -0.16489 -0.22026 0.18326 1.17432 0.81395 0.74630 0.56890 0.91663 0.92952 0.79633 0.11806 0.24853 0.25555 1.17432 0.81395 0.74652 0.56892 0.92895 0.91920 0.79400 0.22443 0.14317 0.25086 1.17414 0.81420 0.71949 0.74659 0.89986 0.92860 0.92424 0.17688 0.23078 0.22270 1.17414 0.81430 0.72138 0.72951 0.94814 0.88117 0.92553 0.26476 0.15786 0.22399 1.17416 0.81430 0.72449 0.72300 0.89952 0.92353 0.92756 0.18241 0.22841 0.23562 0.51370 0.27107 0.51407 0.27137 0.51316 0.25360 0.51513 0.26851 0.51327 0.25514 0.51770 0.25473 0.50996 0.25196 0.51378 0.26930 0.51414 0.27827 0.51673 0.24854 0.51164 0.24913 0.51489 0.27506 0.51473 0.28099 0.52075 0.23369 0.52064 0.23367 0.48136 0.16213 0.51202 0.25667 0.51006 0.25679 0.51138 0.25072 0.51141 0.25706 0.50866 0.23664 0.51093 0.25810 0.51043 0.25576 0.51338 0.26187 0.51336 0.26162 -0.3855 2.1441 0.3885 2.2128 -98.8619 -114.0014 -111.6682 5.4966 -0.9170 -3.1437 9.3153 -5.8242 -3.4911 5.4966 -0.9170 -3.1437 -43.2242 45.4837 -0.4570 -47.6832 9.1199 9.3510 -8.2521 -7.9268 -3.9537 -3.6841 -6124.6080 -2042.2844 -423.6197 -121.6365 -32.0381 -22.3060 51.0862 -85.5038 56.2545 -1405.7495 -1190.0994 -367.9631 -12.7235 -16.4358 -55.6848 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:9,10,18,16,17,14,15,5,7,6,13,11,12,4,8,3,2,1/E:(1,2)(4,5)(6,7)(12,13)/CRV:6.3,7.3,11.3,12.3,13.3,15.3/rA:43OONCCCCC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s3;s1s4;s1;s6;s6;s8;s8;;s11s13;s12s13;s11;s12;s13;s4;s5;s5;s6;s7;s7;s3;s9;s9;s9;s10;s10;s10;s14;s15;s2;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.744306 0.000000 3.766069 3.778651 0.000000 2.401486 1.471593 2.493226 0.000000 3.004451 2.478748 1.479400 1.548565 0.000000 4.680897 4.996682 1.488924 3.851137 2.525903 0.000000 1.488593 2.462336 3.056620 1.533330 2.564018 4.295419 0.000000 1.426958 4.094539 4.805843 3.729615 4.303656 5.562208 2.459080 0.000000 5.737873 5.494932 2.554464 4.619817 3.127804 1.553925 5.425533 6.770771 0.000000 5.659750 6.224951 2.464467 4.913061 3.838055 1.542431 5.102077 6.318160 2.552084 0.000000 2.439816 5.172175 4.960631 4.581430 4.758942 5.371427 3.361477 1.420906 6.658737 5.941610 0.000000 2.463351 4.659851 6.023863 4.562345 5.435664 6.907198 3.266957 1.418840 8.103610 7.632890 2.484972 0.000000 4.255230 6.871605 7.279067 6.507810 7.027979 7.798419 5.100773 2.829322 9.123632 8.231230 2.475235 2.477567 0.000000 3.724605 6.466018 6.288549 5.923462 6.166999 6.622489 4.599759 2.430192 7.945407 7.023107 1.414455 2.839159 1.418096 0.000000 3.740447 6.074433 7.142639 5.911557 6.694210 7.896261 4.535319 2.428485 9.167554 8.476103 2.835213 1.417584 1.415178 2.432437 0.000000 2.859105 5.268370 4.133684 4.478104 4.159374 4.187619 3.596257 2.551302 5.443285 4.740155 1.517358 3.868828 3.869866 2.558706 4.352255 0.000000 2.921935 4.198993 6.424738 4.458615 5.630692 7.516603 3.428669 2.561442 8.588024 8.355169 3.877648 1.518060 3.865815 4.357162 2.553426 5.110210 0.000000 5.774913 8.378011 8.691485 8.011129 8.517409 9.131510 6.578488 4.348853 10.482608 9.441807 3.865059 3.868549 1.519725 2.554448 2.554067 5.111494 5.105182 0.000000 3.364470 2.057170 2.722044 1.106631 2.186003 4.191152 2.162619 4.580487 4.896950 5.056125 5.443866 5.284019 7.258600 6.734060 6.611559 5.355109 5.032884 8.730081 0.000000 2.610907 2.793914 2.104815 2.170945 1.106756 2.660601 2.747609 3.819730 3.288849 4.065679 4.124528 5.051840 6.465716 5.530567 6.239435 3.429332 5.429294 7.940122 3.087916 0.000000 3.881271 2.588896 2.190818 2.157343 1.113268 2.988246 3.489800 5.250532 3.024913 4.373983 5.771278 6.310933 8.020232 7.185472 7.618572 5.150590 6.341207 9.521656 2.546437 1.789532 0.000000 4.268480 5.057491 2.090461 4.021712 2.719971 1.109691 4.228207 5.004442 2.171419 2.165825 4.638156 6.404792 7.095884 5.851659 7.304786 3.324388 7.165613 8.397095 4.610764 2.389932 3.325970 0.000000 2.139907 3.420045 2.660133 2.180073 2.738664 3.784354 1.105844 2.741765 5.113821 4.315867 3.215565 3.710755 5.079220 4.403657 4.772866 3.216483 4.180271 6.488961 2.589702 2.951212 3.792345 3.752325 0.000000 2.129014 2.767353 4.002522 2.188254 3.523006 5.318912 1.107030 2.746555 6.440411 6.018616 3.861013 3.062999 5.108385 4.899611 4.315751 4.419611 2.873366 6.524452 2.452575 3.798939 4.327851 5.312621 1.819435 0.000000 4.496024 4.078112 1.031536 2.792463 2.092715 2.088772 3.520021 5.560280 2.838498 2.659859 5.814169 6.676721 8.035235 7.114109 7.823617 5.077836 6.936534 9.439036 2.596529 2.980704 2.486064 2.964477 3.124981 4.286404 0.000000 6.497819 6.485701 3.501434 5.630227 4.114064 2.205607 6.319998 7.416704 1.106260 2.810875 7.123827 8.795371 9.589298 8.328765 9.769710 5.776334 9.399747 10.879919 5.968095 4.082760 4.047749 2.512485 5.940101 7.368871 3.839405 0.000000 6.375769 5.794686 2.859211 4.897100 3.547660 2.201835 5.838482 7.473195 1.107587 2.806405 7.464569 8.752441 9.897223 8.766861 9.866657 6.325079 9.122969 11.273196 4.930450 3.996043 3.282475 3.098981 5.518232 6.763152 2.730319 1.789899 0.000000 5.470309 4.955175 2.822225 4.348177 2.829753 2.212127 5.315838 6.609076 1.105245 3.521558 6.631846 7.899578 9.087108 7.968346 9.030724 5.507599 8.277683 10.491907 4.741572 2.872672 2.456456 2.534657 5.226507 6.329729 3.211672 1.786844 1.791608 0.000000 5.319988 6.267278 2.687203 4.874921 4.061806 2.188474 4.736921 5.776369 3.514444 1.103825 5.315598 7.039874 7.465626 6.287085 7.773525 4.220194 7.854544 8.612263 5.035291 4.238543 4.814941 2.500799 3.798820 5.578869 2.956939 3.813691 3.828424 4.371659 0.000000 6.452226 7.134388 3.434929 5.885150 4.691945 2.195757 6.056008 7.029048 2.785622 1.104840 6.482155 8.386008 8.766538 7.476581 9.146135 5.144153 9.209022 9.901996 6.102110 4.756586 5.150913 2.526023 5.272892 7.011812 3.694775 2.589734 3.126743 3.809144 1.796110 0.000000 6.276648 6.481337 2.755674 5.152518 4.182582 2.194280 5.498785 7.027507 2.828790 1.108137 6.792874 8.276637 9.033238 7.895906 9.181139 5.699181 8.865418 10.261533 5.060492 4.656729 4.569350 3.095728 4.734596 6.316438 2.513768 3.199205 2.630188 3.840767 1.790820 1.786019 0.000000 4.604405 7.340395 6.717883 6.702550 6.754271 6.832546 5.435133 3.424513 8.151552 7.085482 2.168670 3.936803 2.177518 1.097666 3.428306 2.757162 5.454778 2.755725 7.511104 6.069740 7.777679 5.993917 5.089755 5.830882 7.568160 8.400747 9.014671 8.258462 6.324131 7.392665 8.019355 0.000000 4.626743 6.716856 8.098931 6.683937 7.596514 8.925435 5.338437 3.422111 10.185057 9.506692 3.932948 2.169830 2.174826 3.428765 1.097816 5.449841 2.743581 2.756158 7.315194 7.190791 8.480303 8.367414 5.653505 4.941498 8.728692 10.819677 10.853872 10.019442 8.791195 10.205466 10.172002 4.337144 0.000000 2.204491 0.994540 4.124310 1.990144 2.777341 5.192569 2.493778 3.490638 5.752503 6.470324 4.582620 4.044308 6.218394 5.837806 5.435246 4.778628 3.676085 7.716899 2.852222 2.691370 3.032529 5.036864 3.502093 2.868447 4.625945 6.653219 6.218800 5.162667 6.455683 7.308371 6.879388 6.725043 6.092547 0.000000 3.947503 6.358101 4.848211 5.510005 5.081081 4.639718 4.614929 3.464850 5.889810 4.931002 2.171680 4.655217 4.075429 2.659440 4.864507 1.103561 6.010088 5.067403 6.335696 4.357957 6.055266 3.721967 4.095138 5.401424 5.768961 6.044906 6.798710 6.076942 4.340112 5.138350 5.953584 2.396122 5.943344 5.877151 0.000000 2.776631 4.867725 3.162424 3.836470 3.445558 3.298869 3.052958 2.841021 4.687141 3.771121 2.182841 4.207216 4.555870 3.334380 4.877688 1.105744 5.281772 5.841527 4.589360 2.936944 4.493735 2.609506 2.443961 3.961336 4.059065 5.117946 5.471135 4.879540 3.218509 4.311666 4.670615 3.590832 5.957928 4.577474 1.792519 0.000000 2.891680 5.020592 4.149546 4.435618 3.915259 4.085186 3.854841 2.901907 5.097915 4.922526 2.172833 4.229893 4.479730 3.250114 4.842051 1.106142 5.332191 5.743172 5.422509 2.976707 4.760762 3.108826 3.706391 4.771797 5.163429 5.388135 6.068212 4.981029 4.638619 5.255986 5.906154 3.467444 5.914361 4.441987 1.790548 1.772229 0.000000 3.906740 5.060961 7.497260 5.485985 6.643964 8.559589 4.523732 3.418046 9.598179 9.423288 4.613385 2.171759 4.102667 4.855748 2.711023 5.935099 1.103899 5.123247 6.057917 6.384691 7.300539 8.159416 5.276884 3.953355 8.022551 10.389986 10.158880 9.236480 8.917223 10.252686 9.956778 5.931796 2.498637 4.478039 6.773740 6.231492 6.108576 0.000000 2.544136 3.274043 5.956316 3.801625 4.970812 7.074336 3.100387 2.716279 7.997669 8.067672 4.115799 2.176920 4.621094 4.867321 3.427238 5.116800 1.102964 5.958590 4.436376 4.784147 5.550052 6.763520 4.049531 2.690397 6.463372 8.843446 8.514932 7.581047 7.704032 8.930742 8.550951 5.943693 3.744427 2.702269 6.118768 5.220857 5.144127 1.792502 0.000000 3.369632 4.345806 6.450386 4.457361 5.789611 7.659980 3.396078 3.117667 8.783612 8.376717 4.403878 2.182615 4.367365 4.879139 3.081473 5.592225 1.107778 5.536487 4.801501 5.786236 6.512452 7.445569 4.071124 2.543960 6.819388 9.654200 9.207878 8.557219 7.827802 9.300853 8.774462 5.958638 3.161890 4.062708 6.479519 5.583089 5.951423 1.779512 1.779513 0.000000 6.256489 8.842837 8.905746 8.341628 8.883778 9.362109 6.848400 4.847837 10.787989 9.507661 4.335905 4.389458 2.179886 3.052047 3.123097 5.514581 5.585779 1.107687 8.958830 8.403126 9.932191 8.700298 6.628824 6.728383 9.581708 11.191050 11.520540 10.897049 8.595321 9.977721 10.272743 3.133205 3.258305 8.274183 5.394583 6.105119 6.296037 5.675830 6.508761 5.819022 0.000000 6.263641 8.938132 9.023387 8.550644 8.884248 9.295079 7.175440 4.870698 10.603594 9.586232 4.130420 4.615705 2.182548 2.740891 3.410223 5.161088 5.936891 1.104710 9.336822 8.208699 9.878892 8.471910 7.033342 7.262368 9.834388 10.895601 11.459053 10.621376 8.784014 9.931742 10.478179 2.550074 3.720816 8.229850 4.925643 6.007739 5.718714 5.970191 6.691948 6.465382 1.780156 0.000000 6.270449 8.734782 9.449299 8.525969 9.149070 9.975847 7.116696 4.868748 11.292258 10.371990 4.633829 4.107097 2.181546 3.441332 2.701898 5.975630 5.110464 1.104181 9.240320 8.576941 10.110040 9.251188 7.164480 6.947081 10.183511 11.733088 12.076938 11.228472 9.567227 10.873181 11.171845 3.772051 2.476092 8.039204 6.031543 6.716641 6.513100 4.891712 6.014563 5.568082 1.781239 1.786691 0.000000 0.6473126 0.2056863 0.1648923 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= 226 226 226 226 226 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 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= 12561 NPrTT= 62581 LenC2= 11139 LenP2D= 34965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.88D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 224 224 225 225 225 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -790.299181216522 -790.432245530509 -0.133064313986 -790.690822307347 -0.258576776838 -790.700826433243 -0.010004125896 -790.710102689352 -0.009276256109 -790.711096350517 -0.000993661165 -790.711117625488 -0.000021274971 -790.711120621379 -0.000002995891 -790.711003530919 0.000117090460 -790.711003897038 -0.000000366119 -790.711003908931 -0.000000011893 -790.711003991456 -0.000000082525 -790.711003995139 -0.000000003684 -790.711003995376 -0.000000000237 -790.711003995444 -0.000000000067 -790.711003995 15 7.873810999064e+02 -4.588468456377e+03 1.637034329222e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206071. IVT= 180096 IEndB= 180096 NGot= 402653184 MDV= 49610194 LenX= 49610194 LenY= 49556853 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51664157e-01 8.43552647e-01 1.52854414e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004665221 -0.003210357 -0.008371373 -0.003092766 -0.028411901 -0.010066622 -0.010237601 0.007969469 -0.015206471 0.005080742 0.002643118 0.005963333 0.000936334 0.005718253 0.009178787 -0.001606366 0.000002101 0.007958412 0.009307988 -0.001618990 0.002601194 -0.008854045 0.002458535 -0.005560109 -0.001799845 0.002017299 -0.005149261 -0.005610071 0.004679375 0.001193311 -0.000185511 -0.000482431 0.000435242 0.000296709 0.000314595 0.000415048 -0.006628926 0.003805130 -0.001058145 -0.000803631 -0.002011504 0.000905454 0.001469840 0.001631346 -0.000173753 0.015589135 -0.000666018 -0.004075088 0.004891383 -0.014060723 -0.000933489 -0.009804903 0.005976060 0.000049376 -0.001543327 0.008684440 -0.003102403 0.010740333 -0.007847693 0.006268853 0.000207966 -0.002552720 0.001264884 0.006282137 -0.004831041 0.003999860 0.002355954 0.000919393 0.002180856 0.001995672 -0.002517305 0.005299332 0.004072876 -0.001492483 0.003875873 0.001536157 0.007017977 -0.002423643 0.005612021 -0.004257468 0.005024106 -0.003269387 -0.003880612 -0.005287454 -0.003860959 -0.000537111 0.002094207 0.002419905 0.006637555 -0.002681494 0.007021789 -0.004778011 0.000852441 -0.000222579 0.006351012 -0.001691415 -0.005795084 -0.002825035 0.000525292 -0.003260433 0.003748253 -0.000841133 -0.001174810 0.004050318 -0.003263386 0.001965176 0.003847278 0.003580723 -0.008835624 0.007280894 0.000654539 -0.004210115 -0.001302391 -0.001471960 0.000344722 0.000241665 0.000203140 -0.001673969 -0.001841915 0.005020920 -0.002306034 0.002455076 0.004249000 0.001101577 0.003818958 -0.002051572 -0.003117651 -0.003142392 -0.000385411 0.028411901 0.005492047 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -790.728378780388 -790.728395475734 -0.000016695346 -790.728395439949 0.000000035785 -790.728395504533 -0.000000064584 -790.728395509163 -0.000000004630 -790.728395510161 -0.000000000998 -790.728395510188 -0.000000000027 -790.728395510165 0.000000000023 -790.728395510 8 7.866305218555e+02 -4.556272221249e+03 1.621421681474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206071. IVT= 180096 IEndB= 180096 NGot= 402653184 MDV= 49610194 LenX= 49610194 LenY= 49556853 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= 26565 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.773137 -18.746752 -13.978909 -9.946911 -9.945399 -9.941079 -9.928650 -9.911820 -9.910808 -9.910118 -9.908597 -9.894209 -9.894160 -9.888709 -9.887738 -9.886306 -9.882598 -9.881163 -0.948665 -0.913540 -0.820489 -0.775094 -0.709180 -0.705640 -0.697057 -0.666881 -0.629918 -0.617894 -0.611881 -0.608931 -0.587692 -0.534711 -0.524329 -0.519494 -0.504611 -0.461744 -0.442624 -0.433725 -0.422624 -0.417159 -0.401180 -0.397352 -0.381779 -0.379021 -0.375902 -0.370506 -0.363784 -0.359919 -0.357692 -0.355387 -0.350330 -0.345977 -0.338291 -0.335317 -0.321112 -0.319209 -0.316548 -0.314362 -0.298394 -0.296570 -0.294499 -0.290359 -0.278897 -0.266259 -0.221118 -0.210822 -0.208340 -0.197835 -0.168881 -0.028700 -0.026606 0.034084 0.058170 0.079180 0.083631 0.094754 0.095153 0.098896 0.100304 0.105171 0.109397 0.118086 0.122238 0.130228 0.138056 0.143797 0.146438 0.151161 0.156422 0.157406 0.161986 0.164357 0.167293 0.169518 0.172966 0.174302 0.178227 0.179686 0.186492 0.189761 0.197561 0.202489 0.205340 0.210389 0.210584 0.219689 0.224842 0.231332 0.242233 0.246308 0.251054 0.259412 0.262703 0.269215 0.279582 0.281807 0.289225 0.292276 0.293364 0.316474 0.322033 0.325879 0.333623 0.335863 0.344247 0.352638 0.356198 0.360802 0.366374 0.376577 0.385943 0.392300 0.395463 0.399881 0.406600 0.412596 0.419203 0.436425 0.438989 0.443129 0.451945 0.461682 0.464019 0.479402 0.485612 0.486408 0.491870 0.501565 0.519266 0.519596 0.544967 0.567167 0.591028 0.597560 0.629056 0.644715 0.654758 0.672317 0.685088 0.701211 0.749839 0.768148 0.772920 0.791021 0.808260 0.810854 0.830742 0.871935 0.883485 0.895236 0.908545 0.919273 0.929161 0.937479 0.968717 0.971848 0.992266 1.000789 1.013607 1.017631 1.021901 1.040180 1.057627 1.063833 1.068451 1.079282 1.087446 1.100093 1.107012 1.113213 1.114757 1.117832 1.128877 1.144162 1.162216 1.178794 1.186015 1.206502 1.224900 1.227089 1.259905 1.274153 1.287186 1.295897 1.318510 1.344589 1.378191 1.393433 1.415980 1.539571 1.731612 1.778833 22.314386 22.480792 22.524487 22.550995 22.602565 22.609892 22.631572 22.634895 22.644719 22.647714 22.654807 22.663804 22.694973 22.722263 22.814535 31.513004 41.524511 41.576808 29.117287 29.118552 22.049130 15.959032 15.955094 15.957937 15.960977 15.957856 15.954984 15.954974 15.956232 15.953885 15.954297 15.956113 15.955950 15.955762 15.956586 15.956831 2.439030 2.561252 1.736284 1.530800 1.553630 1.495487 1.515930 1.647640 1.359833 1.434261 1.517970 1.508065 1.588964 1.538783 1.358022 1.445576 1.537113 1.413841 1.273632 1.299587 1.318294 1.177084 1.268130 1.245502 1.115018 1.318499 1.094578 1.270819 0.992639 1.017656 1.158530 1.233825 1.088101 1.139912 1.027846 1.420510 1.359764 1.261831 1.483307 1.321309 1.256551 1.427855 1.455436 1.187643 1.464445 1.981510 2.228051 2.263459 1.199622 1.427113 1.723241 1.400185 1.535395 1.913160 1.205458 1.089865 1.477113 1.297276 1.208483 1.215499 1.142396 1.429758 1.215898 1.290864 1.195136 1.186904 1.192023 1.291957 1.127753 1.259566 1.105454 1.285056 1.151631 1.173630 1.255560 1.178216 1.262643 1.180143 1.246891 1.221517 1.183658 1.043549 1.156501 1.240823 1.537174 1.357373 1.257695 1.824812 1.452443 1.439763 1.111220 1.493136 1.655878 1.244433 1.223836 1.376673 1.647632 1.405121 1.395814 1.645155 1.481781 1.743573 1.752485 1.490160 1.099556 1.898822 1.680453 2.025390 1.848365 1.994807 1.866625 2.040744 2.164776 2.175725 1.902690 1.774918 1.735132 2.431909 1.622293 2.029139 2.320462 2.238065 2.027964 2.134824 2.230342 2.112323 1.738339 2.193876 1.769852 1.783235 2.195281 1.709237 1.800645 1.933979 2.044244 2.848600 2.325169 3.089003 2.626913 2.148013 2.183079 2.295095 2.355362 2.492864 2.368352 2.289449 2.275742 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13229 0.85948 0.93261 0.92485 1.06492 1.28927 1.08162 0.27904 0.43437 0.33797 1.13236 0.85947 0.94573 0.91514 1.20834 1.10720 1.11961 0.41970 0.40532 0.33940 1.15936 0.83102 0.83106 0.76727 1.13008 0.93473 0.97708 0.35820 0.11862 0.20822 1.17447 0.81397 0.74415 0.55707 0.89095 0.78782 0.85998 0.05935 0.07733 0.15244 1.17433 0.81421 0.73194 0.63337 0.90349 0.85947 0.87119 0.18109 0.09829 0.14165 1.17441 0.81419 0.73515 0.52859 0.88316 0.81003 0.87522 0.11854 0.02327 0.08363 1.17444 0.81409 0.74630 0.62997 0.85923 0.96116 0.75902 0.09118 0.18780 0.07603 1.17441 0.81379 0.76049 0.39534 0.78960 0.89893 0.84994 0.03845 0.04695 0.19271 1.17427 0.81433 0.72604 0.68229 0.87837 0.91670 0.90625 0.15268 0.22430 0.20848 1.17426 0.81429 0.72581 0.69059 0.92230 0.89288 0.88892 0.22625 0.18542 0.17989 1.17440 0.81391 0.75640 0.38849 0.91061 0.90014 0.77046 -0.10225 -0.19239 0.20482 1.17439 0.81392 0.75540 0.38971 0.91223 0.89821 0.77226 -0.17586 -0.09738 0.21321 1.17442 0.81404 0.75787 0.37479 0.89890 0.91104 0.76442 -0.14974 -0.21630 0.18591 1.17437 0.81398 0.74733 0.57647 0.90577 0.92424 0.79002 0.14924 0.25033 0.26068 1.17437 0.81398 0.74702 0.57801 0.91797 0.91412 0.78824 0.21779 0.16654 0.25846 1.17418 0.81427 0.72077 0.74583 0.89567 0.91098 0.92521 0.18214 0.21695 0.23590 1.17418 0.81432 0.72151 0.73430 0.94218 0.86811 0.92351 0.25367 0.15663 0.22734 1.17420 0.81432 0.72331 0.73090 0.88565 0.92085 0.92400 0.17815 0.23222 0.23438 0.51750 0.27296 0.51307 0.26536 0.51312 0.26161 0.51881 0.27213 0.50964 0.26241 0.51574 0.26295 0.50634 0.25815 0.50967 0.27825 0.50941 0.29065 0.51217 0.25604 0.50965 0.25715 0.51029 0.28141 0.50980 0.29211 0.51669 0.24622 0.51652 0.24707 0.47947 0.16639 0.51188 0.27083 0.50848 0.24314 0.50687 0.25877 0.51030 0.26273 0.50788 0.24805 0.50772 0.26352 0.50741 0.25955 0.51015 0.26569 0.51083 0.26569 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 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.336405 -0.452262 -0.315630 -0.117528 -0.409038 -0.046186 -0.299208 0.039385 -0.683697 -0.700602 0.375411 0.343911 0.484649 -0.592428 -0.576483 -0.821918 -0.815746 -0.817980 0.209542 0.221574 0.225275 0.209059 0.227943 0.221311 0.235512 0.212080 0.199940 0.231785 0.233197 0.208301 0.198092 0.237099 0.236415 0.354134 0.217293 0.248373 0.234361 0.226966 0.244065 0.228756 0.233035 0.224160 0.223488 0.00000 8.05273366e-03 8.36425805e-01 3.96098655e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0205 2.1260 1.0068 2.3524 -98.0510 -115.3476 -110.6784 5.3934 0.9856 -3.9642 9.9747 -7.3219 -2.6527 5.3934 0.9856 -3.9642 -47.6071 49.4533 5.8447 -48.3502 11.2105 20.0627 0.7809 -9.6370 0.2314 -6.6900 -6350.7073 -2142.8472 -382.2873 -42.5369 15.1335 45.5945 13.1296 -37.4219 33.8741 -1428.4044 -1194.1012 -381.3348 -22.2313 -2.3546 -29.2277 0 -790.7283955 4.061E-9 1.032E-5 7.4159216,-5.4436872,-1.9722344,4.0098944,0.7328055,-2.9472695 C01 [X(C15H25N1O2)] 0.0080527 0.8364258 0.3960987 @ -0.000002314 -0.000027337 -0.000005009 0.000016247 0.000031277 -0.000009690 0.000023052 0.000006166 -0.000018452 -0.000016857 -0.000008293 -0.000007188 0.000005023 0.000014505 0.000017595 -0.000020073 -0.000017137 0.000017195 0.000016139 0.000013728 0.000003038 -0.000013944 0.000017892 0.000009846 -0.000005278 0.000008349 0.000008278 0.000004760 0.000006865 -0.000000318 0.000007173 0.000005897 0.000002677 0.000001689 -0.000013009 -0.000005218 0.000005557 -0.000004518 0.000002988 -0.000004576 0.000009658 0.000030672 -0.000005036 -0.000013133 -0.000028217 -0.000034653 -0.000001339 -0.000021155 -0.000011062 0.000011362 -0.000012991 0.000003971 -0.000017823 0.000005750 0.000001343 -0.000001099 0.000007217 -0.000002477 -0.000002593 -0.000002777 0.000001344 -0.000000841 -0.000005784 0.000001601 0.000005204 -0.000001984 -0.000003279 -0.000004305 -0.000001050 -0.000002152 -0.000003934 -0.000005376 -0.000010569 0.000003812 -0.000007218 0.000002903 -0.000000673 -0.000002804 -0.000000744 0.000005711 -0.000004620 0.000002261 0.000004430 0.000000677 0.000000605 0.000000560 0.000002862 -0.000002134 -0.000002187 -0.000000169 -0.000007319 0.000003407 -0.000001350 -0.000000343 -0.000007356 -0.000000007 0.000004098 0.000003678 -0.000001997 -0.000001325 -0.000007562 0.000005306 -0.000001261 -0.000006237 0.000004707 0.000008307 -0.000000424 0.000007219 0.000013388 -0.000007162 0.000011688 0.000004678 -0.000000346 0.000014426 0.000002797 -0.000001481 -0.000004634 0.000020144 -0.000002003 0.000000157 0.000007035 0.000010093 -0.000007351 -0.000010471 -0.000009318 -0.000009108 0.000001752 -0.000002484 0.000012171 226.16599999999988 AuxInfo=1/0/N:9,10,18,16,17,14,15,5,7,6,13,11,12,4,8,3,2,1/E:(1,2)(4,5)(6,7)(12,13)/CRV:6.3,7.3,11.3,12.3,13.3,15.3/rA:43OONCCCCC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s3;s1s4;s1;s6;s6;s8;s8;;s11s13;s12s13;s11;s12;s13;s4;s5;s5;s6;s7;s7;s3;s9;s9;s9;s10;s10;s10;s14;s15;s2;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000209600 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:9,10,18,16,17,14,15,5,7,6,13,11,12,4,8,3,2,1/E:(1,2)(4,5)(6,7)(12,13)/CRV:6.3,7.3,11.3,12.3,13.3,15.3/rA:43OONCCCCC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s3;s1s4;s1;s6;s6;s8;s8;;s11s13;s12s13;s11;s12;s13;s4;s5;s5;s6;s7;s7;s3;s9;s9;s9;s10;s10;s10;s14;s15;s2;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5962.inp" -scrdir="/scratch/" chk=000209600-Freq.chk nprocshared=4 mem=3GB #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 000209600 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000113 0.000027 0.136978 0.026452 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.161164e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1357.4916119484 230 532 230 69 69 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 0 226.16599999999988 AuxInfo=1/0/N:9,10,18,16,17,14,15,5,7,6,13,11,12,4,8,3,2,1/E:(1,2)(4,5)(6,7)(12,13)/CRV:6.3,7.3,11.3,12.3,13.3,15.3/rA:43OONCCCCC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s3;s1s4;s1;s6;s6;s8;s8;;s11s13;s12s13;s11;s12;s13;s4;s5;s5;s6;s7;s7;s3;s9;s9;s9;s10;s10;s10;s14;s15;s2;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.744307 0.000000 3.766069 3.778651 0.000000 2.401486 1.471593 2.493226 0.000000 3.004451 2.478748 1.479400 1.548566 0.000000 4.680898 4.996682 1.488925 3.851138 2.525904 0.000000 1.488593 2.462337 3.056620 1.533330 2.564019 4.295420 0.000000 1.426958 4.094539 4.805843 3.729615 4.303656 5.562209 2.459080 0.000000 5.737873 5.494932 2.554464 4.619817 3.127804 1.553924 5.425533 6.770771 0.000000 5.659750 6.224951 2.464466 4.913061 3.838055 1.542431 5.102077 6.318159 2.552084 0.000000 2.439816 5.172175 4.960631 4.581431 4.758942 5.371427 3.361477 1.420906 6.658737 5.941610 0.000000 2.463352 4.659851 6.023863 4.562345 5.435664 6.907199 3.266957 1.418841 8.103610 7.632890 2.484972 0.000000 4.255230 6.871605 7.279067 6.507811 7.027980 7.798420 5.100772 2.829322 9.123632 8.231230 2.475235 2.477567 0.000000 3.724605 6.466017 6.288549 5.923462 6.166999 6.622490 4.599759 2.430192 7.945407 7.023107 1.414455 2.839159 1.418096 0.000000 3.740447 6.074433 7.142639 5.911557 6.694210 7.896262 4.535319 2.428485 9.167554 8.476103 2.835213 1.417584 1.415178 2.432437 0.000000 2.859105 5.268370 4.133684 4.478105 4.159374 4.187619 3.596257 2.551302 5.443285 4.740155 1.517358 3.868828 3.869866 2.558706 4.352255 0.000000 2.921935 4.198992 6.424737 4.458614 5.630692 7.516603 3.428668 2.561442 8.588024 8.355168 3.877648 1.518060 3.865815 4.357162 2.553426 5.110209 0.000000 5.774913 8.378012 8.691485 8.011130 8.517410 9.131511 6.578488 4.348854 10.482608 9.441807 3.865059 3.868549 1.519725 2.554448 2.554068 5.111494 5.105182 0.000000 3.364470 2.057169 2.722044 1.106631 2.186003 4.191152 2.162619 4.580487 4.896950 5.056125 5.443867 5.284019 7.258600 6.734060 6.611559 5.355109 5.032884 8.730081 0.000000 2.610907 2.793914 2.104814 2.170945 1.106755 2.660602 2.747609 3.819730 3.288849 4.065679 4.124528 5.051841 6.465716 5.530568 6.239436 3.429332 5.429294 7.940122 3.087916 0.000000 3.881272 2.588897 2.190818 2.157344 1.113268 2.988247 3.489801 5.250533 3.024913 4.373982 5.771278 6.310934 8.020233 7.185472 7.618572 5.150590 6.341208 9.521657 2.546438 1.789532 0.000000 4.268480 5.057491 2.090461 4.021713 2.719971 1.109691 4.228207 5.004442 2.171419 2.165825 4.638156 6.404793 7.095885 5.851659 7.304787 3.324388 7.165613 8.397095 4.610764 2.389933 3.325969 0.000000 2.139907 3.420045 2.660133 2.180073 2.738664 3.784355 1.105843 2.741765 5.113821 4.315867 3.215565 3.710755 5.079221 4.403657 4.772866 3.216483 4.180270 6.488961 2.589702 2.951212 3.792345 3.752325 0.000000 2.129014 2.767353 4.002521 2.188254 3.523006 5.318912 1.107029 2.746555 6.440411 6.018616 3.861013 3.063000 5.108385 4.899611 4.315751 4.419611 2.873365 6.524453 2.452575 3.798939 4.327851 5.312621 1.819434 0.000000 4.496025 4.078112 1.031536 2.792463 2.092716 2.088773 3.520021 5.560280 2.838498 2.659859 5.814169 6.676721 8.035236 7.114110 7.823618 5.077836 6.936534 9.439037 2.596529 2.980704 2.486064 2.964477 3.124981 4.286404 0.000000 6.497819 6.485701 3.501434 5.630227 4.114064 2.205606 6.319998 7.416704 1.106259 2.810874 7.123827 8.795371 9.589298 8.328765 9.769710 5.776334 9.399747 10.879920 5.968094 4.082760 4.047749 2.512485 5.940101 7.368871 3.839405 0.000000 6.375770 5.794686 2.859211 4.897100 3.547660 2.201835 5.838483 7.473195 1.107588 2.806405 7.464570 8.752442 9.897223 8.766862 9.866657 6.325080 9.122969 11.273197 4.930450 3.996043 3.282475 3.098981 5.518232 6.763152 2.730319 1.789898 0.000000 5.470309 4.955175 2.822225 4.348177 2.829753 2.212126 5.315838 6.609076 1.105245 3.521558 6.631846 7.899578 9.087108 7.968346 9.030724 5.507599 8.277682 10.491907 4.741571 2.872672 2.456456 2.534656 5.226507 6.329729 3.211671 1.786844 1.791608 0.000000 5.319989 6.267278 2.687204 4.874921 4.061807 2.188474 4.736921 5.776369 3.514444 1.103825 5.315599 7.039875 7.465626 6.287086 7.773526 4.220195 7.854544 8.612264 5.035291 4.238544 4.814942 2.500800 3.798820 5.578870 2.956939 3.813691 3.828424 4.371659 0.000000 6.452226 7.134389 3.434929 5.885151 4.691946 2.195757 6.056009 7.029048 2.785622 1.104840 6.482156 8.386009 8.766538 7.476581 9.146136 5.144154 9.209022 9.901996 6.102111 4.756586 5.150913 2.526023 5.272892 7.011812 3.694775 2.589734 3.126744 3.809145 1.796110 0.000000 6.276648 6.481337 2.755674 5.152518 4.182582 2.194279 5.498784 7.027507 2.828790 1.108137 6.792874 8.276637 9.033237 7.895906 9.181139 5.699181 8.865417 10.261533 5.060492 4.656729 4.569350 3.095728 4.734596 6.316438 2.513768 3.199204 2.630188 3.840767 1.790820 1.786019 0.000000 4.604405 7.340396 6.717883 6.702551 6.754272 6.832547 5.435133 3.424514 8.151552 7.085482 2.168670 3.936803 2.177518 1.097667 3.428306 2.757162 5.454778 2.755725 7.511104 6.069740 7.777680 5.993917 5.089756 5.830883 7.568161 8.400748 9.014672 8.258462 6.324131 7.392666 8.019355 0.000000 4.626743 6.716856 8.098931 6.683937 7.596515 8.925436 5.338437 3.422111 10.185058 9.506692 3.932948 2.169830 2.174827 3.428765 1.097816 5.449841 2.743581 2.756159 7.315194 7.190792 8.480303 8.367414 5.653505 4.941499 8.728693 10.819678 10.853873 10.019442 8.791196 10.205466 10.172002 4.337144 0.000000 2.204492 0.994541 4.124311 1.990145 2.777341 5.192570 2.493779 3.490638 5.752504 6.470324 4.582620 4.044308 6.218394 5.837806 5.435246 4.778629 3.676085 7.716900 2.852222 2.691371 3.032530 5.036864 3.502093 2.868447 4.625946 6.653220 6.218800 5.162667 6.455684 7.308372 6.879388 6.725043 6.092546 0.000000 3.947502 6.358101 4.848211 5.510006 5.081081 4.639719 4.614928 3.464850 5.889810 4.931002 2.171679 4.655217 4.075429 2.659440 4.864508 1.103561 6.010088 5.067403 6.335696 4.357957 6.055266 3.721967 4.095138 5.401423 5.768961 6.044906 6.798710 6.076941 4.340113 5.138350 5.953583 2.396122 5.943344 5.877151 0.000000 2.776631 4.867725 3.162424 3.836471 3.445559 3.298870 3.052959 2.841021 4.687141 3.771121 2.182841 4.207216 4.555870 3.334380 4.877688 1.105743 5.281772 5.841527 4.589361 2.936944 4.493736 2.609506 2.443962 3.961336 4.059065 5.117947 5.471135 4.879540 3.218511 4.311667 4.670615 3.590832 5.957928 4.577474 1.792518 0.000000 2.891679 5.020592 4.149546 4.435618 3.915259 4.085186 3.854841 2.901906 5.097915 4.922526 2.172833 4.229893 4.479729 3.250113 4.842051 1.106142 5.332190 5.743172 5.422509 2.976708 4.760762 3.108827 3.706391 4.771797 5.163429 5.388136 6.068212 4.981029 4.638620 5.255987 5.906154 3.467445 5.914361 4.441987 1.790548 1.772228 0.000000 3.906739 5.060961 7.497260 5.485984 6.643964 8.559590 4.523732 3.418046 9.598179 9.423287 4.613385 2.171759 4.102668 4.855748 2.711023 5.935099 1.103899 5.123248 6.057916 6.384691 7.300540 8.159416 5.276884 3.953355 8.022551 10.389986 10.158880 9.236479 8.917223 10.252686 9.956777 5.931797 2.498637 4.478038 6.773740 6.231492 6.108575 0.000000 2.544136 3.274043 5.956316 3.801624 4.970812 7.074336 3.100387 2.716279 7.997668 8.067671 4.115799 2.176920 4.621094 4.867320 3.427238 5.116800 1.102964 5.958590 4.436375 4.784147 5.550052 6.763519 4.049530 2.690397 6.463372 8.843446 8.514931 7.581046 7.704033 8.930742 8.550951 5.943693 3.744428 2.702268 6.118768 5.220856 5.144126 1.792502 0.000000 3.369631 4.345805 6.450386 4.457361 5.789611 7.659981 3.396078 3.117667 8.783611 8.376717 4.403878 2.182615 4.367365 4.879139 3.081473 5.592225 1.107778 5.536488 4.801500 5.786236 6.512452 7.445569 4.071123 2.543960 6.819389 9.654200 9.207877 8.557218 7.827802 9.300853 8.774461 5.958638 3.161890 4.062707 6.479518 5.583089 5.951423 1.779511 1.779513 0.000000 6.256489 8.842837 8.905746 8.341628 8.883778 9.362110 6.848400 4.847837 10.787989 9.507662 4.335905 4.389458 2.179886 3.052047 3.123097 5.514582 5.585779 1.107688 8.958830 8.403127 9.932192 8.700299 6.628824 6.728383 9.581709 11.191051 11.520540 10.897049 8.595322 9.977721 10.272742 3.133205 3.258305 8.274183 5.394584 6.105119 6.296037 5.675830 6.508761 5.819022 0.000000 6.263640 8.938132 9.023387 8.550644 8.884248 9.295080 7.175440 4.870698 10.603594 9.586232 4.130420 4.615705 2.182548 2.740891 3.410223 5.161088 5.936891 1.104710 9.336822 8.208700 9.878893 8.471910 7.033342 7.262368 9.834388 10.895601 11.459053 10.621376 8.784014 9.931742 10.478178 2.550074 3.720817 8.229850 4.925643 6.007738 5.718714 5.970191 6.691948 6.465382 1.780156 0.000000 6.270448 8.734781 9.449299 8.525969 9.149070 9.975847 7.116695 4.868748 11.292257 10.371989 4.633828 4.107096 2.181545 3.441331 2.701897 5.975630 5.110463 1.104180 9.240320 8.576941 10.110040 9.251188 7.164479 6.947080 10.183511 11.733088 12.076938 11.228471 9.567228 10.873181 11.171844 3.772051 2.476092 8.039204 6.031543 6.716640 6.513099 4.891712 6.014563 5.568082 1.781239 1.786692 0.000000 C15H25NO2 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 0 226.16599999999988 AuxInfo=1/0/N:9,10,18,16,17,14,15,5,7,6,13,11,12,4,8,3,2,1/E:(1,2)(4,5)(6,7)(12,13)/CRV:6.3,7.3,11.3,12.3,13.3,15.3/rA:43OONCCCCC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s3;s1s4;s1;s6;s6;s8;s8;;s11s13;s12s13;s11;s12;s13;s4;s5;s5;s6;s7;s7;s3;s9;s9;s9;s10;s10;s10;s14;s15;s2;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6473125 0.2056863 0.1648923 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= 12561 NPrTT= 62581 LenC2= 11139 LenP2D= 34965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.88D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 224 224 225 225 225 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -790.335568825676 -790.459183842941 -0.123615017265 -790.706803343669 -0.247619500728 -790.717270853342 -0.010467509673 -790.727178215368 -0.009907362026 -790.728278698872 -0.001100483504 -790.728310364137 -0.000031665264 -790.728314527443 -0.000004163306 -790.728371673378 -0.000057145935 -790.728371936102 -0.000000262724 -790.728371967640 -0.000000031539 -790.728372046919 -0.000000079279 -790.728372056342 -0.000000009423 -790.728372056592 -0.000000000250 -790.728372056618 -0.000000000025 -790.728372056626 -0.000000000008 -790.728372057 16 7.866305921270e+02 -4.556272326634e+03 1.621421750502e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206459. IVT= 180484 IEndB= 180484 NGot= 402653184 MDV= 49609806 LenX= 49609806 LenY= 49556465 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= 26565 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= 402652520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359038488. 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= 26565 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= 1.11D-14 1.00D-09 XBig12= 2.79D+02 7.73D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 7.86D+01 1.78D+00. 129 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.82D-01 4.15D-02. 129 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 2.27D-05 4.06D-04. 61 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 3.40D-09 6.46D-06. 3 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 3.07D-13 5.73D-08. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 3.95D-16 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 582 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.540 -3.747 190.411 6.120 4.932 123.224 338.643 -8.034 332.073 12.964 13.300 210.241 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3235S 2017-11-12T02:55:10.000+01:00 -18.77314 -18.74675 -13.97891 -9.94691 -9.94539 -9.94108 -9.92865 -9.91182 -9.91080 -9.91012 -9.90859 -9.89421 -9.89416 -9.88871 -9.88774 -9.88630 -9.88260 -9.88116 -0.94866 -0.91354 -0.82049 -0.77509 -0.70918 -0.70564 -0.69706 -0.66688 -0.62992 -0.61790 -0.61188 -0.60893 -0.58769 -0.53471 -0.52433 -0.51949 -0.50461 -0.46174 -0.44262 -0.43372 -0.42262 -0.41716 -0.40118 -0.39735 -0.38178 -0.37902 -0.37590 -0.37051 -0.36378 -0.35992 -0.35769 -0.35539 -0.35033 -0.34598 -0.33829 -0.33532 -0.32111 -0.31921 -0.31655 -0.31436 -0.29839 -0.29657 -0.29450 -0.29036 -0.27890 -0.26626 -0.22112 -0.21082 -0.20834 -0.19783 -0.16888 -0.02870 -0.02660 0.03408 0.05816 0.07918 0.08363 0.09475 0.09516 0.09890 0.10030 0.10517 0.10940 0.11809 0.12224 0.13023 0.13806 0.14380 0.14644 0.15116 0.15642 0.15741 0.16199 0.16436 0.16729 0.16952 0.17297 0.17430 0.17823 0.17969 0.18649 0.18976 0.19756 0.20249 0.20534 0.21039 0.21058 0.21969 0.22484 0.23133 0.24223 0.24631 0.25105 0.25941 0.26270 0.26921 0.27958 0.28181 0.28923 0.29228 0.29336 0.31647 0.32203 0.32589 0.33362 0.33586 0.34425 0.35264 0.35620 0.36080 0.36637 0.37658 0.38594 0.39231 0.39547 0.39988 0.40664 0.41259 0.41923 0.43644 0.43899 0.44313 0.45195 0.46168 0.46402 0.47941 0.48563 0.48641 0.49187 0.50156 0.51927 0.51958 0.54497 0.56718 0.59104 0.59756 0.62906 0.64472 0.65476 0.67232 0.68509 0.70121 0.74983 0.76814 0.77292 0.79102 0.80827 0.81085 0.83074 0.87194 0.88349 0.89523 0.90854 0.91927 0.92917 0.93748 0.96872 0.97185 0.99227 1.00078 1.01361 1.01763 1.02190 1.04018 1.05763 1.06383 1.06845 1.07929 1.08745 1.10010 1.10702 1.11322 1.11476 1.11783 1.12888 1.14416 1.16222 1.17880 1.18601 1.20651 1.22489 1.22709 1.25990 1.27416 1.28719 1.29590 1.31851 1.34458 1.37819 1.39343 1.41599 1.53957 1.73161 1.77884 22.31439 22.48079 22.52449 22.55100 22.60257 22.60989 22.63157 22.63490 22.64472 22.64771 22.65480 22.66381 22.69498 22.72227 22.81454 31.51300 41.52451 41.57681 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 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.336421 -0.452259 -0.315607 -0.117548 -0.409137 -0.046150 -0.299136 0.039409 -0.683750 -0.700590 0.375434 0.343955 0.484650 -0.592427 -0.576567 -0.821935 -0.815750 -0.817969 0.209546 0.221603 0.225296 0.209051 0.227924 0.221300 0.235508 0.212090 0.199952 0.231795 0.233192 0.208300 0.198092 0.237098 0.236431 0.354138 0.217294 0.248378 0.234366 0.226960 0.244061 0.228749 0.233031 0.224160 0.223482 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C C C C C C C C C C -0.336421 -0.098121 -0.080099 0.091998 0.037762 0.162901 0.150088 0.039409 -0.039913 -0.061005 0.375434 0.343955 0.484650 -0.355329 -0.340136 -0.121897 -0.115979 -0.137297 0.00000 -2.75694477e-02 -8.21703490e-01 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