Gaussian 09 GINC-KIMIK2034 CBGUSER 000235037 EM64L-G09RevD.01 18-Dec-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:14,15,16,18,9,7,8,11,13,5,6,10,12,17,4,3,2,1/E:(1,2,3)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39OO1NCC3C3CCCC3C3C3C3CCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s4;s5s10;s1s10;s6s12;s4;s4;s4;s1s2s3;s3;s7;s7;s8;s8;s9;s9;s11;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2996.inp" -scrdir="/scratch/" chk=000235037.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000235037 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 14 14 14 15 15 15 16 16 16 18 18 18 12 17 17 17 18 36 10 14 15 16 6 7 11 8 13 9 19 20 9 21 22 23 24 11 12 25 13 26 27 28 29 30 31 32 33 34 35 37 38 39 1.4097 1.3994 1.2082 1.3942 1.4792 1.0193 1.5307 1.543 1.542 1.5416 1.4151 1.5029 1.388 1.5013 1.3856 1.5512 1.1045 1.1043 1.5502 1.1046 1.1053 1.1018 1.1017 1.4094 1.409 1.0888 1.4038 1.0906 1.0948 1.0946 1.0955 1.0932 1.0972 1.0948 1.0964 1.095 1.0934 1.104 1.1024 1.1085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 17 17 18 10 10 10 14 14 15 6 6 7 5 5 8 5 5 5 9 9 19 6 6 6 9 9 21 7 7 7 8 8 23 4 4 11 5 5 10 1 1 10 6 6 12 4 4 4 27 27 28 4 4 4 30 30 31 4 4 4 33 33 34 1 1 2 3 3 3 37 37 38 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 17 18 36 36 14 15 16 15 16 16 7 11 11 8 13 13 9 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 11 12 12 10 25 25 10 13 13 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 2 3 3 37 38 39 38 39 39 121.3778 118.3334 118.8496 116.6072 112.3549 108.7938 108.9012 108.1451 108.0668 110.5837 110.9575 121.0285 128.0137 111.3641 120.3116 128.3243 105.2026 111.2413 111.2919 111.2935 111.3295 106.5762 105.0711 111.3367 111.1233 111.5513 111.5136 106.3509 107.404 110.6986 110.7061 110.6825 110.7012 106.6863 121.6193 121.876 116.504 120.5585 119.1319 120.3092 115.3588 120.2601 124.2498 117.3434 121.7702 120.8748 111.7064 111.7991 110.7421 108.2943 107.0295 107.0334 111.4378 111.3249 111.17 107.6761 107.9024 107.131 111.4652 111.2009 111.4727 107.2162 107.4766 107.7982 125.7223 106.0196 128.1993 108.8967 112.5512 110.4839 109.1067 107.6842 107.9934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 12 12 18 18 36 36 17 17 17 36 36 36 14 14 15 15 16 16 10 10 10 15 15 15 16 16 16 10 10 10 14 14 14 16 16 16 10 10 10 14 14 14 15 15 15 7 7 11 11 6 6 6 11 11 11 6 6 7 7 5 5 5 13 13 13 5 5 8 8 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 4 4 12 12 4 4 11 11 1 1 10 10 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 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 10 10 10 10 10 10 10 10 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 6 6 6 6 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 13 13 13 13 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 10 13 2 3 1 2 1 2 37 38 39 37 38 39 11 12 11 12 11 12 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 8 13 8 13 9 19 20 9 19 20 10 25 10 25 9 21 22 9 21 22 12 26 12 26 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 7 23 24 5 25 5 25 1 13 1 13 6 26 6 26 146.4827 -37.5093 11.0528 -166.3412 -162.1766 20.5157 -10.7792 171.9131 -147.1969 91.6874 -29.1222 60.7713 -60.3444 178.846 0.9963 -179.3299 -118.716 60.9577 120.6826 -59.6437 60.7912 -60.7485 179.9884 -179.1196 59.3407 -59.9224 -59.3796 179.0807 59.8176 179.8726 -59.8978 59.4609 57.5753 177.8048 -62.8365 -60.5685 59.6611 179.0198 61.9023 -57.6783 -178.0024 -175.7834 64.636 -55.6881 -57.5919 -177.1725 62.5035 -0.1584 179.8096 179.678 -0.354 -0.0256 120.5964 -120.7186 -179.8476 -59.2257 59.4594 -0.1404 -179.912 179.6657 -0.1059 0.271 121.1749 -120.4711 -179.6938 -58.79 59.564 0.3084 179.0811 -179.7295 -0.9569 0.1901 121.128 -120.7753 -120.3975 0.5405 118.6372 120.8583 -118.2037 -0.107 -0.2763 -121.2245 120.6921 -121.0389 118.0129 -0.0705 120.2084 -0.7398 -118.8231 -179.679 0.0899 0.6306 -179.6005 -4.5535 179.6182 175.1361 -0.6922 -175.409 5.8067 0.2263 -178.558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 234 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 39 39 39 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= 57057 LenC2= 10261 LenP2D= 33160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.95D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00184 0.00231 0.00234 0.00369 0.00615 0.01011 0.01055 0.01327 0.01421 0.01494 0.01586 0.01680 0.01896 0.02065 0.02138 0.02159 0.02195 0.03139 0.03333 0.03467 0.05042 0.05211 0.05233 0.05296 0.05387 0.05430 0.05559 0.05602 0.05651 0.05699 0.05888 0.06100 0.06199 0.06817 0.06952 0.07281 0.07392 0.07690 0.08137 0.08167 0.09334 0.10925 0.14329 0.15328 0.15773 0.15878 0.15917 0.15972 0.15990 0.15998 0.16000 0.16002 0.16013 0.16023 0.16056 0.16101 0.16407 0.17832 0.17903 0.20576 0.21687 0.22530 0.23045 0.23221 0.23642 0.24657 0.24980 0.26098 0.26665 0.27427 0.27723 0.28431 0.28467 0.28776 0.30502 0.31850 0.32133 0.33047 0.33105 0.33183 0.33191 0.33275 0.33311 0.33389 0.33488 0.33617 0.33876 0.34191 0.34248 0.34264 0.34288 0.34341 0.34375 0.34459 0.34557 0.34699 0.34770 0.35788 0.36921 0.40368 0.41374 0.42420 0.43883 0.44339 0.45749 0.46746 0.50449 0.51679 0.65761 0.77856 RFO step: Lambda=-8.44583721D-08. 1 2 0.00057766 0.00000031 0.00000043 0.00000033 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 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 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 2.71158 2.70068 2.36633 2.60080 2.76742 1.92784 2.93103 2.93520 2.94787 2.94699 2.67503 2.88080 2.65902 2.87743 2.65396 2.95244 2.09677 2.08861 2.95209 2.08817 2.09609 2.08625 2.09031 2.68991 2.69701 2.06643 2.66988 2.06589 2.08971 2.08942 2.08903 2.09182 2.08153 2.08961 2.08090 2.08880 2.09149 2.08943 2.08977 2.08147 2.10150 2.13121 2.04720 2.10475 1.95279 1.91802 1.92419 1.87483 1.87308 1.91983 1.92477 2.10239 2.25586 1.93094 2.09046 2.26162 1.79812 1.92556 1.97797 1.93090 1.96539 1.86685 1.79590 1.97878 1.92187 1.96749 1.93409 1.86663 1.83441 1.96815 1.90579 1.96769 1.90555 1.88114 2.11829 2.14140 2.02344 2.12460 2.07749 2.08109 2.05869 2.07094 2.15125 2.07422 2.12003 2.08886 1.95399 1.95487 1.90206 1.89441 1.87877 1.87665 1.91802 1.94271 1.92991 1.89583 1.88701 1.88904 1.94893 1.93278 1.91596 1.88948 1.88743 1.88758 2.19710 1.87081 2.21523 1.94265 1.94256 1.88406 1.90114 1.89580 1.89651 2.33983 -0.87232 -0.04801 3.10323 3.13689 0.00508 -0.01150 3.13988 -2.08294 2.07585 -0.00396 1.06567 -1.05873 -3.13853 0.03880 -3.11496 -2.04234 1.08708 2.12186 -1.03191 1.05777 -1.07484 3.13411 -3.11897 1.03160 -1.04264 -1.05515 3.09542 1.02119 -3.13051 -1.02954 1.07084 1.02442 3.12539 -1.05741 -1.00891 1.09206 -3.09074 1.09101 -1.01604 -3.09907 -3.06133 1.11481 -0.96823 -1.02690 -3.13395 1.06620 -0.00145 -3.12506 3.12229 -0.00133 -0.29887 1.76278 -2.42764 2.86260 -1.35893 0.73382 -0.00177 3.13873 3.11819 -0.02449 0.30100 2.43132 -1.76146 -2.86084 -0.73052 1.35989 0.00502 3.13405 -3.11474 0.01429 0.47262 2.62276 -1.56974 -1.58529 0.56485 2.65553 2.60986 -1.52318 0.56750 -0.47273 -2.62317 1.56980 -2.61066 1.52208 -0.56814 1.58113 -0.56932 -2.65954 3.13121 -0.00929 0.00101 -3.13949 -0.05959 -3.12713 3.07044 0.00290 -3.07301 0.08091 -0.00596 -3.13522 -0.00008 0.00011 0.00005 -0.00006 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00004 0.00001 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 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0.00008 0.00001 -0.00002 0.00002 -0.00002 -0.00007 -0.00007 0.00003 0.00003 0.00001 -0.00006 0.00005 0.00001 0.00003 -0.00005 0.00003 -0.00010 0.00007 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00004 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00007 -0.00020 0.00027 0.00000 -0.00004 -0.00003 0.00005 -0.00001 0.00003 -0.00039 -0.00044 0.00087 0.00069 -0.00017 -0.00035 0.00035 0.00017 0.00087 0.00083 0.00084 0.00034 0.00029 0.00030 0.00027 0.00002 0.00030 0.00004 0.00028 0.00002 0.00037 0.00041 0.00038 0.00034 0.00038 0.00035 0.00029 0.00033 0.00030 -0.00015 -0.00012 -0.00016 -0.00013 -0.00011 -0.00015 -0.00007 -0.00004 -0.00009 0.00002 0.00003 0.00002 0.00005 0.00006 0.00005 0.00000 0.00002 0.00001 -0.00008 -0.00004 -0.00013 -0.00008 0.00031 0.00039 0.00031 0.00036 0.00043 0.00036 -0.00005 -0.00008 -0.00010 -0.00013 -0.00018 -0.00016 -0.00023 -0.00023 -0.00021 -0.00029 0.00008 0.00013 0.00014 0.00019 -0.00041 -0.00033 -0.00042 -0.00041 -0.00033 -0.00043 -0.00039 -0.00031 -0.00040 0.00037 0.00029 0.00038 0.00032 0.00024 0.00033 0.00033 0.00026 0.00034 -0.00008 -0.00004 0.00016 0.00020 0.00003 0.00008 -0.00021 -0.00016 0.00009 0.00004 0.00004 -0.00001 -0.00013 0.00036 0.00004 -0.00014 0.00005 0.00002 -0.00004 -0.00002 0.00000 0.00003 -0.00008 -0.00005 0.00008 -0.00005 0.00004 0.00009 -0.00001 0.00000 0.00007 -0.00001 0.00000 -0.00001 -0.00001 -0.00013 0.00012 0.00001 -0.00013 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00005 -0.00016 0.00007 0.00006 -0.00013 0.00001 -0.00003 0.00011 -0.00003 -0.00006 0.00000 0.00008 -0.00003 -0.00005 0.00009 0.00002 -0.00011 0.00008 0.00000 -0.00003 0.00009 -0.00004 -0.00008 0.00007 -0.00001 -0.00004 -0.00003 0.00009 -0.00008 0.00012 -0.00003 0.00003 -0.00002 0.00003 -0.00013 -0.00008 0.00005 0.00002 0.00001 -0.00008 0.00007 0.00000 0.00002 -0.00004 0.00002 -0.00010 0.00008 0.00000 -0.00003 0.00002 -0.00002 0.00000 0.00004 0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00004 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00011 -0.00007 0.00018 0.00004 0.00000 -0.00006 0.00007 -0.00004 -0.00003 -0.00042 -0.00053 0.00059 0.00044 -0.00021 -0.00036 0.00052 0.00037 0.00144 0.00131 0.00138 0.00069 0.00056 0.00063 0.00031 -0.00012 0.00036 -0.00006 0.00031 -0.00011 0.00099 0.00103 0.00099 0.00093 0.00098 0.00094 0.00088 0.00093 0.00089 -0.00014 -0.00012 -0.00018 -0.00011 -0.00009 -0.00015 -0.00003 0.00000 -0.00007 -0.00018 -0.00014 -0.00017 -0.00013 -0.00010 -0.00012 -0.00020 -0.00017 -0.00019 -0.00006 -0.00003 -0.00013 -0.00010 0.00051 0.00066 0.00053 0.00059 0.00074 0.00061 -0.00003 -0.00014 -0.00011 -0.00022 -0.00041 -0.00041 -0.00054 -0.00045 -0.00045 -0.00058 0.00004 0.00019 0.00008 0.00023 -0.00076 -0.00071 -0.00087 -0.00084 -0.00080 -0.00096 -0.00077 -0.00072 -0.00088 0.00072 0.00069 0.00084 0.00070 0.00067 0.00082 0.00076 0.00073 0.00088 -0.00019 -0.00009 0.00020 0.00031 0.00003 0.00014 -0.00037 -0.00026 0.00026 0.00011 0.00015 0.00000 2.71145 2.70103 2.36637 2.60066 2.76747 1.92786 2.93099 2.93518 2.94787 2.94702 2.67494 2.88075 2.65910 2.87738 2.65401 2.95252 2.09677 2.08860 2.95215 2.08816 2.09609 2.08624 2.09030 2.68978 2.69713 2.06645 2.66974 2.06591 2.08969 2.08942 2.08903 2.09182 2.08154 2.08961 2.08088 2.08880 2.09147 2.08941 2.08975 2.08151 2.10133 2.13128 2.04726 2.10462 1.95280 1.91799 1.92430 1.87480 1.87302 1.91982 1.92485 2.10236 2.25581 1.93102 2.09048 2.26151 1.79820 1.92556 1.97794 1.93099 1.96534 1.86676 1.79597 1.97877 1.92183 1.96745 1.93418 1.86655 1.83453 1.96812 1.90583 1.96767 1.90558 1.88101 2.11821 2.14146 2.02346 2.12461 2.07742 2.08116 2.05870 2.07096 2.15121 2.07424 2.11994 2.08894 1.95399 1.95484 1.90208 1.89440 1.87877 1.87669 1.91805 1.94270 1.92990 1.89583 1.88703 1.88900 1.94893 1.93278 1.91597 1.88945 1.88743 1.88760 2.19699 1.87074 2.21541 1.94270 1.94256 1.88399 1.90122 1.89576 1.89648 2.33941 -0.87285 -0.04743 3.10367 3.13668 0.00473 -0.01098 3.14025 -2.08151 2.07716 -0.00258 1.06635 -1.05817 -3.13790 0.03911 -3.11508 -2.04198 1.08702 2.12217 -1.03201 1.05876 -1.07381 3.13510 -3.11804 1.03258 -1.04170 -1.05426 3.09635 1.02207 -3.13065 -1.02965 1.07066 1.02431 3.12530 -1.05757 -1.00894 1.09206 -3.09081 1.09084 -1.01618 -3.09924 -3.06146 1.11471 -0.96835 -1.02710 -3.13412 1.06601 -0.00151 -3.12509 3.12216 -0.00142 -0.29836 1.76344 -2.42712 2.86319 -1.35820 0.73443 -0.00180 3.13859 3.11808 -0.02471 0.30059 2.43091 -1.76200 -2.86129 -0.73096 1.35931 0.00506 3.13424 -3.11466 0.01452 0.47186 2.62205 -1.57061 -1.58613 0.56406 2.65458 2.60909 -1.52390 0.56662 -0.47200 -2.62248 1.57063 -2.60996 1.52275 -0.56732 1.58189 -0.56859 -2.65866 3.13101 -0.00938 0.00121 -3.13919 -0.05956 -3.12699 3.07007 0.00264 -3.07275 0.08103 -0.00582 -3.13522 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000015 0.003055 0.000578 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.398550e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 14 14 14 15 15 15 16 16 16 18 18 18 12 17 17 17 18 36 10 14 15 16 6 7 11 8 13 9 19 20 9 21 22 23 24 11 12 25 13 26 27 28 29 30 31 32 33 34 35 37 38 39 1.4349 1.4291 1.2522 1.3763 1.4645 1.0202 1.551 1.5532 1.5599 1.5595 1.4156 1.5245 1.4071 1.5227 1.4044 1.5624 1.1096 1.1052 1.5622 1.105 1.1092 1.104 1.1061 1.4234 1.4272 1.0935 1.4128 1.0932 1.1058 1.1057 1.1055 1.1069 1.1015 1.1058 1.1012 1.1053 1.1068 1.1057 1.1059 1.1015 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 17 17 18 10 10 10 14 14 15 6 6 7 5 5 8 5 5 5 9 9 19 6 6 6 9 9 21 7 7 7 8 8 23 4 4 11 5 5 10 1 1 10 6 6 12 4 4 4 27 27 28 4 4 4 30 30 31 4 4 4 33 33 34 1 1 2 3 3 3 37 37 38 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 17 18 36 36 14 15 16 15 16 16 7 11 11 8 13 13 9 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 11 12 12 10 25 25 10 13 13 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 2 3 3 37 38 39 38 39 39 120.407 122.1094 117.2961 120.5933 111.8866 109.8946 110.2482 107.4199 107.3195 109.9981 110.2813 120.4581 129.251 110.6345 119.7745 129.5812 103.0246 110.3267 113.3293 110.6322 112.6083 106.9624 102.8972 113.3759 110.1148 112.7287 110.8152 106.95 105.1038 112.7666 109.194 112.7401 109.18 107.7814 121.3688 122.6934 115.9344 121.7305 119.0316 119.2379 117.9545 118.6559 123.2574 118.8443 121.4689 119.683 111.9556 112.0058 108.9801 108.5419 107.6459 107.5242 109.8942 111.3092 110.5757 108.6229 108.1174 108.234 111.6657 110.74 109.7765 108.259 108.1419 108.1506 125.8845 107.1896 126.9233 111.3058 111.3003 107.9485 108.9275 108.6211 108.6621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 12 12 18 18 36 36 17 17 17 36 36 36 14 14 15 15 16 16 10 10 10 15 15 15 16 16 16 10 10 10 14 14 14 16 16 16 10 10 10 14 14 14 15 15 15 7 7 11 11 6 6 6 11 11 11 6 6 7 7 5 5 5 13 13 13 5 5 8 8 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 4 4 12 12 4 4 11 11 1 1 10 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 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 10 10 10 10 10 10 10 10 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 6 6 6 6 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 13 13 13 13 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 10 13 2 3 1 2 1 2 37 38 39 37 38 39 11 12 11 12 11 12 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 8 13 8 13 9 19 20 9 19 20 10 25 10 25 9 21 22 9 21 22 12 26 12 26 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 7 23 24 5 25 5 25 1 13 1 13 6 26 6 134.0624 -49.9804 -2.7511 177.8021 179.7306 0.2912 -0.6589 179.9018 -119.3438 118.9374 -0.2267 61.0582 -60.6606 -179.8247 2.2234 -178.4741 -117.0175 62.2851 121.5735 -59.1239 60.6059 -61.5839 179.5711 -178.7038 59.1064 -59.7386 -60.4555 177.3546 58.5097 -179.365 -58.9882 61.3547 58.6949 179.0717 -60.5853 -57.8064 62.5705 -177.0866 62.5104 -58.2145 -177.5639 -175.4012 63.8738 -55.4755 -58.837 -179.562 61.0887 -0.0831 -179.053 178.894 -0.076 -17.1238 101.0001 -139.0938 164.0149 -77.8612 42.0449 -0.1016 179.8358 178.6592 -1.4034 17.2461 139.3045 -100.9241 -163.9139 -41.8555 77.9158 0.2876 179.5679 -178.4617 0.8187 27.0789 150.2732 -89.9395 -90.8307 32.3636 152.1509 149.5338 -87.2719 32.5154 -27.0852 -150.2965 89.9427 -149.5797 87.2089 -32.5518 90.5919 -32.6194 -152.3802 179.405 -0.5323 0.0577 -179.8796 -3.4143 -179.1714 175.9235 0.1664 -176.0707 4.6358 -0.3416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.16599999999988 AuxInfo=1/0/N:14,15,16,18,9,7,8,11,13,5,6,10,12,17,4,3,2,1/E:(1,2,3)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39OO1NCC3C3CCCC3C3C3C3CCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s4;s5s10;s1s10;s6s12;s4;s4;s4;s1s2s3;s3;s7;s7;s8;s8;s9;s9;s11;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322133 0.000000 2.231384 2.342408 0.000000 2.823060 4.911235 4.512237 0.000000 4.151115 5.081804 6.288106 3.841308 0.000000 3.681109 4.083248 5.644636 4.364514 1.415098 0.000000 5.643021 6.390748 7.760342 5.165725 1.502947 2.404740 0.000000 5.030995 4.964218 6.826969 5.851108 2.409172 1.501259 2.499573 0.000000 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2.172776 1.093220 6.043246 5.185547 5.168911 2.788310 4.922519 5.124922 5.447261 2.923547 3.262115 5.175620 4.655120 5.012569 0.000000 4.930081 6.342567 6.757856 2.218063 4.153822 5.183349 5.033422 6.492520 6.437334 2.854947 2.839975 4.214838 5.214810 1.105825 3.498920 2.769845 5.955004 8.018253 5.074122 5.040137 7.351473 6.844263 7.227142 6.839000 2.246849 6.225021 0.000000 4.928950 6.834317 6.909772 2.218577 4.142807 5.186504 5.021012 6.500222 6.310486 2.863351 2.824586 4.235380 5.229665 1.105674 2.761592 3.497148 6.219030 8.305799 5.409495 4.776786 7.200619 7.116664 7.219847 6.418531 2.203176 6.247296 1.795268 0.000000 5.063161 6.851427 6.640058 2.179800 5.384903 6.260757 6.422099 7.686221 7.721590 3.518250 3.979067 4.767297 6.009352 1.105467 2.720903 2.708074 6.168237 7.915700 6.651207 6.341115 8.401450 8.160898 8.619378 7.953493 3.527048 6.930858 1.784948 1.783439 0.000000 3.897401 6.066314 5.118193 2.198623 5.809986 6.232111 7.132531 7.728951 8.080713 3.509981 4.551522 4.196419 5.546474 2.728462 1.106944 2.776012 5.041427 6.425504 7.638469 7.177799 8.161830 8.331743 9.120830 8.134841 4.617623 6.220254 3.752938 3.075046 2.470997 0.000000 2.333843 4.654453 3.669247 2.212594 5.046603 5.091680 6.497221 6.555787 7.160267 2.797910 4.067349 2.896185 4.166833 3.488894 1.101498 2.834241 3.547970 5.078903 7.105970 6.735844 6.831544 7.168635 8.230067 7.197804 4.547698 4.665644 4.379413 3.789865 3.736353 1.793699 0.000000 3.631996 5.972935 5.375179 2.206491 4.657567 5.105034 5.893002 6.508255 6.720770 2.807778 3.569550 3.508718 4.623574 2.754328 1.105771 3.522677 5.020149 6.815863 6.582996 5.844850 6.867423 7.271513 7.792036 6.615857 3.716350 5.372675 3.787014 2.544269 3.083042 1.791456 1.788366 0.000000 2.374615 3.531151 3.223034 2.216423 5.133053 5.165822 6.586199 6.627315 7.405073 2.837982 4.143200 2.915656 4.213500 3.488330 2.809102 1.101167 2.835432 4.337619 6.807470 7.081161 7.145207 6.852059 8.322298 7.823784 4.627983 4.692729 3.810526 4.379964 3.710008 3.117042 2.641957 3.840425 0.000000 3.604496 4.421201 4.835152 2.207856 4.699093 5.101825 5.943585 6.496119 7.025161 2.791079 3.620503 3.434338 4.573357 2.782346 3.524222 1.105343 4.126476 5.867415 5.924322 6.390981 7.248303 6.608665 7.827686 7.590268 3.812115 5.292556 2.586989 3.814698 3.107767 3.798383 3.844556 4.380587 1.788032 0.000000 3.938928 5.293053 4.868967 2.196563 5.829585 6.248349 7.148214 7.739864 8.233469 3.512157 4.567038 4.195121 5.555341 2.697302 2.800999 1.106767 4.609867 5.931205 7.303100 7.427463 8.376033 8.020691 9.139232 8.621028 4.636795 6.223493 3.046120 3.722238 2.425941 2.564203 3.199720 3.800669 1.787865 1.791342 0.000000 2.312475 3.221846 1.020170 4.504765 6.528432 5.951222 8.034688 7.203080 8.319663 4.595471 5.960881 3.746320 4.588048 6.015469 4.046433 4.164647 2.054913 2.169352 8.534512 8.608155 7.245864 7.538134 9.296832 8.501360 6.755539 4.412910 6.619855 6.566161 6.257106 4.451283 3.025345 4.783205 3.172091 4.915819 4.610079 0.000000 4.280374 3.671928 2.131625 6.362044 8.284061 7.593902 9.742216 8.697161 9.987445 6.479065 7.800309 5.586358 6.233716 7.797008 6.252768 5.466659 3.216423 1.105678 10.032393 10.472046 8.764434 8.736157 10.836361 10.358301 8.597581 5.855616 8.176890 8.560438 7.941268 6.480665 5.374333 7.148352 4.379496 5.901384 5.778697 2.578167 0.000000 4.281921 3.670466 2.131696 6.887081 8.226088 7.317714 9.639343 8.253462 9.624429 6.713533 7.963144 5.571594 5.926246 8.419429 6.600548 6.347937 3.214185 1.105860 10.066018 10.383812 8.097224 8.369991 10.474075 9.870994 8.881261 5.308193 8.883568 9.011591 8.709713 7.016207 5.577021 7.297471 5.259589 6.855939 6.829531 2.576057 1.799633 0.000000 3.924353 2.452337 2.086148 6.437338 7.478939 6.580270 8.836027 7.475503 8.883340 6.128903 7.282265 4.994745 5.265013 7.921403 6.568412 5.700065 2.538178 1.101464 9.090342 9.682751 7.478718 7.392479 9.640690 9.316444 8.204307 4.686000 8.173982 8.621037 8.299546 7.063156 5.695929 7.357680 4.633185 5.937674 6.308419 3.017668 1.792622 1.793231 0.000000 0.5425700 0.2946862 0.2054225 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= 216 216 216 216 216 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 57057 LenC2= 10235 LenP2D= 32917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.28D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 216 216 216 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -787.920239210803 -787.924093106504 -0.003853895701 -788.217867437725 -0.293774331221 -788.098644138714 0.119223299011 -788.331077009844 -0.232432871130 -788.364079915921 -0.033002906077 -788.365107531488 -0.001027615567 -788.365316036924 -0.000208505437 -788.365335260375 -0.000019223451 -788.365337145944 -0.000001885569 -788.365445642964 -0.000108497020 -788.365445952249 -0.000000309285 -788.365445929942 0.000000022307 -788.365446181926 -0.000000251984 -788.365446185881 -0.000000003955 -788.365446186300 -0.000000000419 -788.365446186387 -0.000000000087 -788.365446186419 -0.000000000032 -788.365446186 18 7.851804868415e+02 -4.559610665144e+03 1.624687534331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.22480200e-01 3.84360265e-01 -4.24881015e-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 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 0.003565045 0.004918335 -0.004716919 -0.015647438 -0.058125622 0.023942666 0.003029832 -0.023404361 -0.004712644 0.001678456 0.002865129 -0.000520007 -0.004025320 -0.012796259 -0.001042575 -0.010957791 0.007554491 0.002346140 -0.007210414 0.005847979 0.001291370 -0.000184485 -0.010132673 -0.000504186 -0.008965886 -0.003644063 0.000318649 -0.004683117 0.007466943 0.001029615 0.002254990 0.007138035 0.001106676 0.000718045 -0.003363881 -0.002830562 0.005969513 -0.004694022 -0.002624564 -0.000678573 -0.001481235 -0.000030665 0.005097987 -0.002232050 -0.004929891 0.004933367 -0.003853248 0.002874827 0.034263042 0.054394320 -0.016858117 0.002419569 0.002638921 0.009572081 -0.001043669 0.001510229 0.001099917 -0.001290132 0.001750341 -0.000675804 0.000288141 -0.001445863 -0.001039076 0.000361587 -0.001327883 0.000311787 -0.001115719 -0.000608621 0.000871835 -0.001303178 -0.000403497 -0.000922970 -0.000429657 0.003083318 0.000487953 -0.000482915 0.001002645 -0.000980404 -0.003956997 -0.000380000 0.006264083 -0.004861220 0.001139605 -0.005438936 0.006161664 0.003231003 -0.000189575 0.004364852 0.008277297 0.001589547 0.000870242 -0.000997450 -0.000433145 -0.005543303 0.001853777 -0.004836963 0.001998075 -0.001975743 -0.000181777 -0.004408971 0.000175033 0.005828035 0.004068711 0.008084009 -0.000360868 -0.004627850 0.003694983 0.001304261 0.001057445 -0.001031355 -0.000711235 0.000311156 -0.000370711 -0.003474966 -0.001995084 0.005642143 -0.002223590 0.058125622 0.009659774 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -788.379728553904 -788.379765940273 -0.000037386369 -788.379765078222 0.000000862051 -788.379766214865 -0.000001136643 -788.379766224244 -0.000000009379 -788.379766229512 -0.000000005268 -788.379766229671 -0.000000000159 -788.379766229662 0.000000000009 -788.379766229669 -0.000000000007 -788.379766230 9 7.843741969222e+02 -4.524843455832e+03 1.607825568563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 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 1.13230 0.85940 0.93822 0.90901 1.03155 1.18727 1.22534 0.26327 0.37203 0.44895 1.13252 0.85918 0.97486 0.84999 1.24676 1.08672 1.05076 0.40334 0.33072 0.31527 1.15909 0.83129 0.81988 0.69167 0.95768 1.07437 1.09524 0.11391 0.29690 0.33569 1.17440 0.81396 0.72442 0.52312 0.85553 0.84386 0.85791 0.00374 0.03915 0.00147 1.17438 0.81380 0.75212 0.43027 0.89558 0.92284 0.77235 -0.03656 -0.21181 0.18936 1.17439 0.81382 0.75378 0.43286 0.91728 0.89986 0.77235 -0.15519 -0.14902 0.20154 1.17427 0.81420 0.72204 0.65641 0.87051 0.88509 0.91532 0.13749 0.16684 0.21710 1.17427 0.81420 0.72260 0.65071 0.84616 0.90046 0.92534 0.10833 0.16102 0.24379 1.17433 0.81425 0.72502 0.63021 0.88545 0.84330 0.91491 0.15159 0.08743 0.22161 1.17440 0.81384 0.74970 0.46092 0.91283 0.88759 0.77739 -0.16860 -0.13800 0.20788 1.17433 0.81388 0.74272 0.61262 0.91100 0.94004 0.78031 0.17259 0.19513 0.27240 1.17443 0.81381 0.76561 0.37273 0.72229 0.96026 0.84729 0.00471 -0.08368 0.17940 1.17430 0.81394 0.74490 0.58359 0.92310 0.93014 0.78855 0.14573 0.21825 0.25457 1.17427 0.81421 0.72440 0.71505 0.90776 0.87759 0.91475 0.20689 0.19139 0.22520 1.17427 0.81424 0.72444 0.70956 0.90693 0.92589 0.86580 0.22811 0.22564 0.15290 1.17427 0.81424 0.72397 0.71367 0.88741 0.92518 0.88665 0.19590 0.21782 0.18696 1.17454 0.81432 0.79810 0.14318 0.84156 0.80369 0.81504 0.08747 0.12712 0.12417 1.17424 0.81444 0.73187 0.69816 0.86061 0.88468 0.94632 0.13292 0.16147 0.20064 0.51088 0.26477 0.51350 0.26237 0.51335 0.26148 0.51039 0.26104 0.51539 0.26838 0.51477 0.26332 0.51891 0.21700 0.51229 0.21906 0.51176 0.26884 0.51223 0.27169 0.51164 0.26994 0.51149 0.28721 0.51096 0.24365 0.51102 0.27240 0.51333 0.24530 0.51062 0.26765 0.51148 0.28663 0.49045 0.18030 0.51122 0.25882 0.51128 0.25974 0.50460 0.22304 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 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 -0.367341 -0.250110 -0.375732 0.162454 0.297672 0.338334 -0.559263 -0.546883 -0.448110 0.322048 -0.615008 0.243142 -0.577081 -0.751521 -0.727795 -0.726069 0.270810 -0.605355 0.224354 0.224134 0.225168 0.228570 0.216233 0.221910 0.264090 0.268644 0.219401 0.216076 0.218417 0.201294 0.245396 0.216582 0.241365 0.221728 0.201898 0.329249 0.229965 0.228980 0.272356 0.00000 5.28156853e-01 3.06827937e-01 -6.01493690e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3424 0.7799 -1.5288 2.1789 -84.2869 -106.3081 -111.9320 -1.1334 -5.5500 4.6331 16.5554 -5.4658 -11.0897 -1.1334 -5.5500 4.6331 65.7050 -12.4700 -12.0540 -4.3295 -37.5479 -14.9106 -6.3345 -3.4980 -12.2787 7.6741 -3933.0551 -2451.8463 -391.6010 -146.3719 -55.9587 15.1202 11.0784 -6.2999 -5.8230 -1078.6216 -799.3157 -487.4066 2.1599 -10.9899 5.6099 0 -788.3797662 4.806E-9 3.181E-5 12.3085573,-4.063668,-8.2448894,-0.8426216,-4.1262904,3.444614 C01 [X(C15H21N1O2)] 0.5281569 0.3068279 -0.6014937 @ -0.000135545 0.000082587 -0.000071334 -0.000042439 -0.000028222 0.000025555 -0.000102914 0.000004713 0.000005624 -0.000014817 -0.000004568 -0.000000947 -0.000028905 -0.000044876 -0.000006225 -0.000026997 0.000024974 0.000005891 0.000011883 0.000018254 -0.000009214 0.000015652 -0.000001928 -0.000025221 -0.000010663 -0.000011549 0.000008255 -0.000067181 0.000025042 0.000032015 0.000097253 0.000026589 -0.000005904 0.000058665 -0.000089453 -0.000017728 0.000047979 0.000057555 0.000012641 0.000011875 -0.000006893 0.000007082 -0.000004908 0.000013900 0.000012748 0.000005361 0.000009949 0.000004386 0.000155473 -0.000050037 0.000023695 0.000052224 0.000000664 -0.000021585 0.000000171 0.000008374 -0.000000275 0.000000025 -0.000000677 0.000004316 -0.000001671 0.000000422 0.000002327 0.000007328 -0.000004532 -0.000004155 -0.000000267 0.000003437 -0.000010442 -0.000005628 0.000000258 0.000001049 -0.000008961 0.000006525 -0.000005818 -0.000005747 -0.000015703 -0.000008417 0.000006791 0.000002914 0.000002055 -0.000008611 -0.000010162 0.000005756 0.000002350 -0.000000499 0.000004991 0.000002676 0.000002777 0.000003565 0.000001031 -0.000003290 -0.000000886 0.000000167 -0.000001407 0.000000562 -0.000004291 0.000002962 0.000005947 0.000001130 -0.000004215 0.000006852 0.000002375 -0.000004011 0.000003967 0.000015777 0.000013957 -0.000005318 -0.000016337 -0.000002474 -0.000002592 -0.000004693 0.000001322 0.000004154 -0.000005613 -0.000022677 0.000012626 226.16599999999988 AuxInfo=1/0/N:14,15,16,18,9,7,8,11,13,5,6,10,12,17,4,3,2,1/E:(1,2,3)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39OO1NCC3C3CCCC3C3C3C3CCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s4;s5s10;s1s10;s6s12;s4;s4;s4;s1s2s3;s3;s7;s7;s8;s8;s9;s9;s11;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000235037 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:14,15,16,18,9,7,8,11,13,5,6,10,12,17,4,3,2,1/E:(1,2,3)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39OO1NCC3C3CCCC3C3C3C3CCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s4;s5s10;s1s10;s6s12;s4;s4;s4;s1s2s3;s3;s7;s7;s8;s8;s9;s9;s11;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25498.inp" -scrdir="/scratch/" chk=000235037-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 000235037 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000174 0.000042 0.051568 0.015492 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.661274e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1344.2638790699 222 516 222 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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 0 226.16599999999988 AuxInfo=1/0/N:14,15,16,18,9,7,8,11,13,5,6,10,12,17,4,3,2,1/E:(1,2,3)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39OO1NCC3C3CCCC3C3C3C3CCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s4;s5s10;s1s10;s6s12;s4;s4;s4;s1s2s3;s3;s7;s7;s8;s8;s9;s9;s11;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.389225 0.000000 2.258134 2.352199 0.000000 2.938861 4.808884 4.765975 0.000000 4.222033 5.096733 6.366348 3.896372 0.000000 3.729531 4.214803 5.661216 4.424275 1.415564 0.000000 5.731393 6.411617 7.842253 5.243240 1.524452 2.413256 0.000000 5.094725 5.165846 6.825837 5.929337 2.416923 1.522670 2.480588 0.000000 6.105048 6.517293 8.054983 6.285005 2.416293 2.412630 1.562363 1.562179 0.000000 2.452717 4.090954 4.636236 1.551034 2.472418 2.873291 3.931035 4.380609 4.822466 0.000000 3.727359 5.039847 5.939351 2.594304 1.407092 2.450119 2.649204 3.749984 3.787966 1.423441 0.000000 1.434904 2.898477 3.616162 2.614183 2.788986 2.425487 4.300283 3.892665 4.761618 1.427197 2.416614 0.000000 2.449372 2.990133 4.272187 3.927319 2.439401 1.404416 3.740785 2.648782 3.782830 2.498917 2.826254 1.412837 0.000000 4.471380 6.225521 6.300289 1.553243 4.284001 5.204620 5.324638 6.605289 6.618403 2.571844 2.880334 3.923817 5.065932 0.000000 3.041574 5.311555 4.615942 1.559945 4.810548 5.161793 6.173737 6.649706 7.038910 2.546728 3.635503 3.177067 4.485531 2.509329 0.000000 3.054123 4.371195 4.283934 1.559481 4.849053 5.183039 6.213704 6.666053 7.227472 2.551848 3.674043 3.157316 4.483896 2.507340 2.555253 0.000000 1.429137 1.252210 1.376285 4.118915 5.124893 4.384089 6.569710 5.548042 6.784675 3.641870 4.824130 2.485405 3.022014 5.636273 4.328650 3.771901 0.000000 3.664846 2.916804 1.464455 6.124324 7.608641 6.794596 9.040770 7.818795 9.158079 6.002463 7.268486 4.939340 5.415260 7.630943 6.020612 5.436221 2.486248 0.000000 6.227337 6.639943 8.259336 5.609803 2.174910 3.022507 1.109563 2.994968 2.212192 4.379527 3.103878 4.806732 4.292287 5.579777 6.738798 6.382491 6.939847 9.385576 0.000000 6.331172 7.293069 8.526436 5.454625 2.209072 3.293374 1.105243 3.420700 2.233875 4.324364 2.951480 4.920508 4.539891 5.283804 6.280312 6.590383 7.317910 9.799660 1.779957 0.000000 5.323012 5.348365 6.876716 6.542527 3.297378 2.207878 3.421595 1.105009 2.235030 5.006124 4.550762 4.303173 2.953200 7.344362 7.059506 7.303756 5.696467 7.805109 4.043697 4.225995 0.000000 5.482199 5.088729 7.027989 6.407116 3.022759 2.170375 2.994727 1.109205 2.214100 4.882150 4.296795 4.342954 3.101406 7.091633 7.281659 6.927630 5.703524 7.880188 3.119580 4.043443 1.779338 0.000000 7.088492 7.272871 8.968047 7.259623 3.363292 3.359810 2.234892 2.234398 1.103997 5.808668 4.720648 5.749448 4.716778 7.515810 8.092792 8.129718 7.666581 10.000428 2.448647 2.794304 2.794785 2.452037 0.000000 6.361276 7.034087 8.338713 6.549325 2.906025 2.902356 2.191091 2.190746 1.106143 5.137455 4.149105 5.079227 4.143271 6.872949 7.087252 7.652268 7.154693 9.495762 3.075113 2.421064 2.422722 3.076883 1.785560 0.000000 4.620956 6.013373 6.807735 2.789617 2.160804 3.433240 2.911090 4.576265 4.298026 2.177727 1.093508 3.416496 3.919554 2.445649 3.871887 3.925362 5.759079 8.151163 3.222058 2.872373 5.430347 5.102067 5.134244 4.618483 0.000000 2.661828 2.591816 3.963568 4.786811 3.441284 2.184150 4.596977 2.955208 4.335178 3.476176 3.919158 2.172776 1.093220 6.043246 5.185548 5.168911 2.788310 4.922520 5.124921 5.447261 2.923546 3.262115 5.175619 4.655119 5.012569 0.000000 4.930082 6.342568 6.757856 2.218063 4.153823 5.183349 5.033422 6.492521 6.437334 2.854948 2.839975 4.214838 5.214810 1.105826 3.498920 2.769845 5.955005 8.018253 5.074122 5.040137 7.351473 6.844263 7.227142 6.839000 2.246849 6.225022 0.000000 4.928951 6.834317 6.909772 2.218577 4.142807 5.186504 5.021011 6.500222 6.310485 2.863351 2.824585 4.235380 5.229665 1.105674 2.761591 3.497149 6.219030 8.305799 5.409495 4.776786 7.200618 7.116664 7.219847 6.418531 2.203176 6.247296 1.795268 0.000000 5.063162 6.851427 6.640059 2.179801 5.384904 6.260758 6.422099 7.686222 7.721591 3.518251 3.979067 4.767297 6.009353 1.105468 2.720903 2.708074 6.168237 7.915700 6.651207 6.341115 8.401450 8.160899 8.619378 7.953493 3.527049 6.930859 1.784948 1.783440 0.000000 3.897401 6.066313 5.118192 2.198623 5.809987 6.232110 7.132532 7.728951 8.080713 3.509981 4.551522 4.196418 5.546473 2.728462 1.106944 2.776012 5.041426 6.425504 7.638469 7.177800 8.161830 8.331743 9.120830 8.134841 4.617623 6.220254 3.752939 3.075047 2.470998 0.000000 2.333843 4.654454 3.669248 2.212594 5.046603 5.091680 6.497221 6.555787 7.160267 2.797910 4.067349 2.896184 4.166832 3.488894 1.101498 2.834242 3.547970 5.078903 7.105970 6.735844 6.831543 7.168635 8.230067 7.197804 4.547697 4.665644 4.379413 3.789866 3.736353 1.793699 0.000000 3.631997 5.972935 5.375179 2.206492 4.657567 5.105035 5.893003 6.508256 6.720770 2.807779 3.569550 3.508717 4.623573 2.754329 1.105771 3.522678 5.020148 6.815862 6.582996 5.844851 6.867423 7.271514 7.792037 6.615857 3.716351 5.372675 3.787015 2.544270 3.083044 1.791456 1.788366 0.000000 2.374615 3.531150 3.223033 2.216423 5.133053 5.165822 6.586200 6.627315 7.405074 2.837983 4.143201 2.915656 4.213499 3.488331 2.809103 1.101167 2.835432 4.337619 6.807471 7.081162 7.145207 6.852059 8.322298 7.823784 4.627983 4.692730 3.810527 4.379965 3.710009 3.117043 2.641958 3.840426 0.000000 3.604496 4.421201 4.835152 2.207856 4.699094 5.101825 5.943586 6.496120 7.025162 2.791080 3.620504 3.434338 4.573357 2.782347 3.524222 1.105343 4.126476 5.867415 5.924323 6.390981 7.248303 6.608666 7.827686 7.590268 3.812115 5.292557 2.586989 3.814698 3.107767 3.798384 3.844557 4.380588 1.788032 0.000000 3.938928 5.293053 4.868966 2.196563 5.829586 6.248349 7.148214 7.739864 8.233470 3.512158 4.567038 4.195121 5.555341 2.697302 2.800998 1.106767 4.609867 5.931205 7.303100 7.427463 8.376033 8.020692 9.139232 8.621028 4.636795 6.223493 3.046121 3.722238 2.425941 2.564202 3.199720 3.800669 1.787866 1.791343 0.000000 2.312474 3.221846 1.020170 4.504764 6.528432 5.951221 8.034688 7.203080 8.319663 4.595471 5.960881 3.746320 4.588048 6.015469 4.046433 4.164647 2.054912 2.169352 8.534512 8.608156 7.245863 7.538134 9.296831 8.501359 6.755538 4.412910 6.619855 6.566161 6.257106 4.451282 3.025345 4.783205 3.172091 4.915819 4.610078 0.000000 4.280374 3.671929 2.131625 6.362044 8.284062 7.593901 9.742217 8.697161 9.987446 6.479065 7.800309 5.586358 6.233716 7.797008 6.252768 5.466659 3.216423 1.105678 10.032393 10.472046 8.764434 8.736157 10.836361 10.358301 8.597580 5.855616 8.176891 8.560438 7.941268 6.480664 5.374334 7.148352 4.379496 5.901384 5.778697 2.578167 0.000000 4.281921 3.670466 2.131696 6.887081 8.226088 7.317713 9.639343 8.253462 9.624429 6.713533 7.963145 5.571594 5.926245 8.419429 6.600549 6.347937 3.214185 1.105860 10.066018 10.383813 8.097223 8.369991 10.474074 9.870993 8.881261 5.308193 8.883569 9.011592 8.709713 7.016207 5.577021 7.297471 5.259589 6.855939 6.829532 2.576057 1.799634 0.000000 3.924352 2.452337 2.086148 6.437338 7.478940 6.580270 8.836027 7.475503 8.883341 6.128903 7.282265 4.994745 5.265013 7.921404 6.568413 5.700065 2.538178 1.101465 9.090342 9.682751 7.478717 7.392480 9.640690 9.316444 8.204306 4.686000 8.173983 8.621037 8.299547 7.063156 5.695929 7.357680 4.633184 5.937674 6.308419 3.017668 1.792623 1.793231 0.000000 C15H21NO2 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 0 226.16599999999988 AuxInfo=1/0/N:14,15,16,18,9,7,8,11,13,5,6,10,12,17,4,3,2,1/E:(1,2,3)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:39OO1NCC3C3CCCC3C3C3C3CCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s4;s5s10;s1s10;s6s12;s4;s4;s4;s1s2s3;s3;s7;s7;s8;s8;s9;s9;s11;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5425700 0.2946862 0.2054225 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= 57057 LenC2= 10235 LenP2D= 32917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.28D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 216 216 216 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -787.947028193662 -787.878159445413 0.068868748249 -788.196382654176 -0.318223208764 -788.150985204030 0.045397450147 -788.325488932389 -0.174503728359 -788.378690423216 -0.053201490828 -788.379289574466 -0.000599151249 -788.379728953912 -0.000439379447 -788.379741167514 -0.000012213602 -788.379742430981 -0.000001263467 -788.379757891025 -0.000015460044 -788.379758152687 -0.000000261663 -788.379758132669 0.000000020018 -788.379758357787 -0.000000225118 -788.379758370586 -0.000000012799 -788.379758371291 -0.000000000704 -788.379758371377 -0.000000000086 -788.379758371343 0.000000000035 -788.379758371 18 7.843742074453e+02 -4.524843431914e+03 1.607825587027e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082069. IVT= 169516 IEndB= 169516 NGot= 402653184 MDV= 96115788 LenX= 96115788 LenY= 96066063 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= 24753 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923949. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 3.24D+02 1.04D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 8.98D+01 1.84D+00. 117 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 2.46D-01 4.88D-02. 117 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 8.23D-05 7.35D-04. 61 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 7.28D-09 9.08D-06. 4 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 6.38D-13 8.70D-08. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 7.08D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 535 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.966 -5.711 185.423 -7.633 -0.234 118.018 363.456 -7.738 324.716 -27.807 6.945 206.528 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2927.800S 2017-12-18T01:04:08.000+01:00 -18.80042 -18.74504 -14.03474 -10.04606 -9.95530 -9.93459 -9.91525 -9.90726 -9.89825 -9.89597 -9.89445 -9.89289 -9.89252 -9.89243 -9.89165 -9.87741 -9.87180 -9.87171 -1.00516 -0.93160 -0.85517 -0.78532 -0.74644 -0.71365 -0.67698 -0.66373 -0.63219 -0.61693 -0.60715 -0.60525 -0.56365 -0.54375 -0.52725 -0.51524 -0.49073 -0.46546 -0.44050 -0.43161 -0.41947 -0.41431 -0.40428 -0.39208 -0.38725 -0.38158 -0.37946 -0.37040 -0.35914 -0.35696 -0.35143 -0.34567 -0.33125 -0.32857 -0.31844 -0.31437 -0.31035 -0.30591 -0.29767 -0.29196 -0.28634 -0.28254 -0.27239 -0.26918 -0.25249 -0.22901 -0.22308 -0.20820 -0.18975 -0.02873 -0.02352 -0.00046 0.04726 0.07110 0.08546 0.09497 0.09914 0.10050 0.10800 0.10929 0.11879 0.12450 0.12623 0.13305 0.14173 0.14445 0.14984 0.15305 0.15733 0.16480 0.16839 0.17124 0.17166 0.17829 0.18090 0.18538 0.19405 0.19738 0.20887 0.21384 0.21807 0.22031 0.22207 0.23001 0.23326 0.23940 0.24603 0.24767 0.25924 0.26861 0.27028 0.27651 0.28900 0.29273 0.29658 0.30184 0.30362 0.31352 0.32679 0.33222 0.33656 0.34494 0.35459 0.36398 0.36446 0.37891 0.38604 0.38937 0.39204 0.39728 0.40719 0.41119 0.42294 0.44096 0.44183 0.44934 0.45819 0.47011 0.47610 0.47961 0.48840 0.49165 0.50218 0.51348 0.52663 0.53288 0.53532 0.55911 0.56600 0.57824 0.58134 0.59403 0.61402 0.62292 0.64595 0.65127 0.67204 0.72029 0.72960 0.76307 0.77527 0.78142 0.81309 0.83525 0.84718 0.86439 0.89895 0.90813 0.91360 0.92205 0.93310 0.96561 0.98002 0.99013 0.99847 1.02120 1.02967 1.03172 1.06511 1.07257 1.07409 1.08523 1.09261 1.10734 1.11125 1.12109 1.12280 1.13607 1.16358 1.16418 1.18250 1.19651 1.21501 1.22580 1.24207 1.28149 1.28310 1.30817 1.33240 1.35476 1.40563 1.42680 1.45131 1.50359 1.68788 1.76286 22.33735 22.37766 22.53881 22.54938 22.57156 22.60381 22.63457 22.65153 22.65328 22.66137 22.68548 22.72157 22.73178 22.76680 22.83968 31.46679 41.54228 41.55440 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 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 -0.367363 -0.250146 -0.375774 0.162410 0.297724 0.338245 -0.559224 -0.546869 -0.448132 0.322017 -0.614924 0.243171 -0.577073 -0.751566 -0.727782 -0.726101 0.270892 -0.605391 0.224337 0.224131 0.225168 0.228564 0.216231 0.221906 0.264104 0.268626 0.219422 0.216094 0.218436 0.201294 0.245394 0.216583 0.241371 0.221737 0.201907 0.329256 0.229978 0.228990 0.272357 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 -0.367363 -0.250146 -0.046519 0.162410 0.297724 0.338245 -0.110756 -0.093137 -0.009995 0.322017 -0.350820 0.243171 -0.308447 -0.097615 -0.064510 -0.061086 0.270892 0.125935 0.00000 -5.21231607e-01 3.17904953e-01 6.01873066e-01 2.29966021e+02 -5.71064040e+00 1.85423420e+02 -7.63308372e+00 -2.34449078e-01 1.18018260e+02 -15.1021 -6.0372 -0.0006 0.0002 0.0004 6.2784 33.2376 36.8789 63.0062 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.8455 36.8484 62.9802 63.4824 85.8348 107.2839 137.9296 151.4845 172.5429 179.2877 201.1766 227.3279 232.3148 244.5350 268.9734 276.1216 305.0279 320.8940 334.1382 348.3185 364.0714 392.7109 406.5072 482.0436 483.8532 536.3745 568.3619 578.9139 608.3667 617.4429 661.6925 682.7249 691.0972 741.9485 752.5191 779.0628 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