Gaussian 09 GINC-KIMIK2031 CBGUSER 000256773 EM64L-G09RevD.01 23-Feb-2018 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 292.20419999999984 0 1 AuxInfo=1/0/N:20,13,14,11,12,21,6,7,8,9,19,22,23,17,15,10,18,16,5,4,1,3,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:41OOONN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s1s7;s4;s10;s10;s11;s12;s5s13s14;s2;;s3s16;s16s17;s17;s18s20;s5s17;s2s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s19;s20;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18033.inp" -scrdir="/scratch/" chk=000256773.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 000256773 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 17 18 19 20 20 21 22 23 23 8 9 16 23 18 23 6 7 10 15 22 8 24 25 9 26 27 28 29 30 31 11 12 13 32 14 33 15 34 15 35 18 19 19 20 22 21 36 21 37 38 39 40 41 1.4414 1.4412 1.3907 1.4642 1.3875 1.4672 1.4967 1.4966 1.424 1.4255 1.2969 1.5375 1.1127 1.114 1.5377 1.1137 1.1127 1.1046 1.1045 1.1045 1.1046 1.4167 1.4147 1.3884 1.0897 1.391 1.0892 1.4112 1.0923 1.4074 1.0894 1.427 1.3746 1.4218 1.4003 1.4816 1.3774 1.0913 1.4123 1.0903 1.0858 1.103 1.0979 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 16 18 6 6 7 15 4 4 4 8 8 24 4 4 4 9 9 26 1 1 1 6 6 28 1 1 1 7 7 30 4 4 11 10 10 13 10 10 14 11 11 15 12 12 15 5 5 13 2 2 18 19 19 20 3 3 16 16 16 17 17 17 21 18 18 20 5 5 17 2 2 2 3 3 40 1 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 9 23 23 7 10 10 22 8 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 7 30 31 30 31 31 11 12 12 13 32 32 14 33 33 15 34 34 15 35 35 13 14 14 18 19 19 20 22 22 16 21 21 17 36 36 21 37 37 20 38 38 17 39 39 3 40 41 40 41 41 112.1639 106.0321 105.9914 110.6136 117.2194 117.2511 122.1536 108.6393 111.6079 109.5662 110.0937 109.5957 107.3184 108.6178 109.5865 111.6062 109.5967 110.07 107.3448 110.5719 109.1027 102.4674 111.8196 112.059 110.4078 110.5578 102.4768 109.1092 112.0622 111.8113 110.4128 120.5173 120.6216 118.5872 120.6796 120.166 119.1517 120.6243 120.2472 119.1244 120.3822 120.3323 119.2855 120.4533 119.384 120.1538 116.0007 124.6404 119.2647 109.8359 127.864 122.3001 121.3017 120.2717 118.4264 110.0049 128.0235 121.9716 116.1453 122.8287 121.0253 122.1663 119.9439 117.8895 116.1148 122.2514 121.6337 119.7043 125.7685 114.5245 108.1354 107.9518 107.9497 107.8046 107.7954 116.9242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 9 9 9 8 8 8 23 23 16 16 16 23 23 18 18 18 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 22 22 15 15 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 4 4 12 12 4 4 11 11 10 10 32 32 10 10 33 33 11 11 34 34 12 12 35 35 2 2 19 19 2 2 18 18 20 20 22 22 19 19 22 22 19 19 20 20 3 3 16 16 17 17 37 37 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 8 8 8 9 9 9 16 16 23 23 23 18 18 23 23 23 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 15 15 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 21 21 21 21 6 28 29 7 30 31 18 19 3 40 41 16 21 2 40 41 8 24 25 8 24 25 9 26 27 9 26 27 11 12 11 12 13 14 17 39 1 28 29 1 28 29 1 28 29 1 30 31 1 30 31 1 30 31 13 32 13 32 14 33 14 33 15 34 15 34 15 35 15 35 5 14 5 14 5 13 5 13 3 21 3 21 17 36 17 36 16 36 16 36 21 37 21 37 5 39 5 39 20 38 20 38 18 38 18 38 58.9906 -64.3847 178.582 -59.0253 -178.6189 64.3347 -0.0827 179.941 0.1457 -116.2353 116.5148 0.1044 -179.9222 -0.1541 116.3224 -116.6234 58.0736 -63.4991 177.7775 -163.8869 74.5405 -44.1829 -58.1022 -177.8065 63.4253 163.8729 44.1686 -74.5996 25.5723 -160.5234 160.8282 -25.2675 151.2376 -32.3313 179.4718 -1.1625 -57.4495 64.3395 -171.0834 65.0449 -173.1661 -48.5889 -177.1352 -55.3461 69.231 57.5203 171.1589 -64.2613 177.2183 -69.1431 55.4367 -64.9431 48.6955 173.2753 173.7051 -5.6952 -0.3214 -179.7217 -173.118 6.1357 0.9021 -179.8442 -0.536 179.5711 178.8704 -1.0226 -0.6246 -179.5369 -179.8867 1.201 177.4547 0.8202 -2.6513 -179.2857 -176.5634 -0.2404 2.3406 178.6635 -0.0143 -179.9895 179.9636 -0.0117 179.9153 -0.3734 -0.0583 179.6531 0.0531 -179.6639 -179.803 0.48 0.0215 179.8144 179.8802 -0.3268 -9.9847 170.581 170.1551 -9.2792 -179.8858 0.139 0.0847 -179.8905 -0.0895 179.8859 -179.8865 0.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 78352 LenC2= 11345 LenP2D= 35803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.82D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00302 0.00488 0.00516 0.00557 0.00911 0.01032 0.01130 0.01443 0.01660 0.01806 0.01860 0.01897 0.01927 0.01945 0.02008 0.02016 0.02017 0.02028 0.02037 0.02080 0.02119 0.02133 0.02144 0.02190 0.02220 0.02247 0.02949 0.03097 0.03285 0.04273 0.04932 0.05063 0.05478 0.05818 0.06166 0.06275 0.07339 0.08693 0.09027 0.09048 0.09213 0.09968 0.10885 0.11554 0.11640 0.11815 0.11830 0.13278 0.14873 0.15671 0.15914 0.15982 0.15999 0.16001 0.16027 0.16107 0.16495 0.16729 0.21044 0.22012 0.22228 0.22459 0.22692 0.22804 0.23267 0.23489 0.24028 0.24620 0.24872 0.24992 0.25192 0.25322 0.27548 0.28916 0.30052 0.30617 0.31906 0.32159 0.32314 0.32318 0.32827 0.33183 0.33192 0.33222 0.33237 0.33489 0.33919 0.33933 0.34425 0.34554 0.34675 0.34705 0.34795 0.34892 0.35124 0.35340 0.35570 0.37612 0.38232 0.38401 0.38586 0.39989 0.40473 0.41366 0.41836 0.42326 0.42766 0.44268 0.44930 0.45061 0.45426 0.46686 0.47464 0.48126 0.48447 0.51391 0.68262 RFO step: Lambda=-1.95934714D-07. 1 2 3 0.00215986 0.00000198 0.00000000 0.00000135 0.00000076 0.00000076 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.77997 2.77695 2.68239 2.80405 2.67117 2.81719 2.80457 2.79275 2.67586 2.67568 2.48339 2.90552 2.10487 2.08095 2.91127 2.08638 2.10641 2.10091 2.08292 2.08321 2.10114 2.70284 2.70281 2.64938 2.06743 2.65616 2.06705 2.68986 2.06902 2.69328 2.07251 2.67649 2.62421 2.70906 2.68997 2.77607 2.64047 2.06404 2.68139 2.07168 2.06467 2.09958 2.08585 2.08530 1.90043 1.84750 1.84287 1.96956 2.09583 2.08890 2.13501 1.93500 1.91849 1.92549 1.90236 1.90192 1.87953 1.92840 1.90997 1.94200 1.88250 1.91138 1.88818 1.93708 1.91472 1.84394 1.91864 1.93314 1.91504 1.95303 1.84518 1.91230 1.92991 1.90986 1.91252 2.11390 2.12407 2.04510 2.11439 2.10164 2.06696 2.11766 2.09984 2.06488 2.12351 2.10338 2.05606 2.11661 2.07188 2.09325 2.04701 2.18704 2.04812 1.92163 2.22597 2.13558 2.09916 2.10090 2.08313 1.93156 2.22533 2.12629 2.04172 2.15551 2.08596 2.12783 2.07744 2.07791 2.03579 2.11873 2.12867 2.12733 2.14134 2.01423 1.88111 1.90585 1.90584 1.89857 1.89875 1.97161 1.04373 -1.08001 3.14012 -1.04088 3.14021 1.08066 -0.00829 3.13606 0.01338 -2.04630 2.07327 0.00861 -3.13553 -0.01350 2.05087 -2.07794 0.91481 -1.18966 3.02336 -2.75223 1.42649 -0.64368 -0.89946 -2.96978 1.22770 2.76527 0.69496 -1.39075 0.63943 -2.51867 -3.06321 0.06187 2.74966 -0.44186 3.08438 -0.08433 -0.98552 1.13592 -3.02802 1.12849 -3.03325 -0.91401 -3.10796 -0.98652 1.13273 0.96889 3.02088 -1.15406 3.05587 -1.17533 0.93292 -1.17621 0.87577 2.98402 3.11530 -0.00437 -0.01050 -3.13018 -3.09247 0.09323 0.03323 -3.06426 -0.02806 3.13732 3.09204 -0.02576 -0.01811 -3.10198 3.08023 -0.00363 3.13866 0.04293 -0.02610 -3.12183 -3.11162 -0.01998 -0.02845 3.06319 -0.00024 -3.13946 3.13877 -0.00045 3.14031 -0.00121 0.00178 -3.13974 -0.00190 3.13962 3.13955 -0.00211 0.00074 3.14119 -3.14071 -0.00026 -0.02501 -3.14134 3.11644 0.00011 -3.13957 0.00244 -0.00078 3.14123 0.00061 -3.14140 -3.13984 0.00134 -0.00001 -0.00004 -0.00004 0.00000 -0.00002 -0.00001 -0.00004 -0.00006 -0.00008 -0.00002 -0.00006 0.00002 0.00003 0.00001 0.00000 0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00008 -0.00001 0.00004 0.00002 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00004 -0.00007 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 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0.00002 0.00004 -0.00002 -0.00002 0.00003 0.00002 0.00002 -0.00011 0.00005 0.00006 0.00004 0.00004 0.00001 -0.00004 0.00001 0.00000 0.00002 0.00005 0.00001 0.00000 -0.00004 0.00006 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00002 0.00003 -0.00003 0.00008 0.00003 0.00004 -0.00018 0.00012 0.00012 -0.00023 0.00008 0.00023 -0.00016 -0.00014 -0.00001 0.00000 -0.00012 -0.00007 -0.00006 0.00000 0.00016 0.00009 0.00004 -0.00001 0.00010 -0.00006 0.00001 -0.00009 0.00012 0.00007 0.00000 -0.00011 -0.00005 -0.00003 0.00000 0.00007 -0.00006 0.00007 0.00013 -0.00019 0.00001 0.00008 -0.00008 -0.00001 -0.00015 0.00016 0.00000 0.00008 -0.00008 0.00027 -0.00026 -0.00002 -0.00001 0.00003 -0.00002 0.00002 -0.00004 0.00002 -0.00003 0.00004 -0.00001 0.00000 -0.00004 0.00004 -0.00002 0.00004 -0.00002 0.00002 0.00002 -0.00004 0.00004 -0.00008 0.00004 -0.00004 0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00056 -0.00051 -0.00045 0.00030 0.00032 0.00031 -0.00069 -0.00046 0.00106 0.00104 0.00102 0.00063 0.00043 -0.00103 -0.00101 -0.00099 0.00043 0.00040 0.00036 0.00056 0.00054 0.00050 -0.00051 -0.00040 -0.00043 -0.00065 -0.00054 -0.00057 -0.00066 -0.00048 -0.00060 -0.00042 -0.00153 -0.00169 -0.00077 -0.00042 0.00011 0.00009 -0.00005 0.00036 0.00033 0.00019 0.00027 0.00025 0.00011 0.00024 0.00034 0.00020 0.00008 0.00018 0.00005 0.00029 0.00038 0.00025 0.00027 -0.00003 0.00010 -0.00021 0.00007 -0.00017 0.00024 0.00001 -0.00033 -0.00013 -0.00003 0.00017 -0.00036 -0.00036 -0.00012 -0.00013 0.00006 0.00021 -0.00014 0.00002 0.00028 0.00013 0.00029 0.00013 0.00003 0.00022 -0.00018 0.00001 -0.00020 -0.00029 0.00005 -0.00003 -0.00008 0.00001 -0.00001 0.00007 0.00004 -0.00001 -0.00003 -0.00008 -0.00040 -0.00072 -0.00034 -0.00066 0.00018 0.00024 -0.00005 0.00001 0.00002 -0.00004 0.00007 0.00001 -0.00004 -0.00009 -0.00005 0.00000 -0.00002 -0.00003 -0.00007 -0.00009 -0.00009 -0.00002 -0.00005 0.00009 0.00004 0.00001 -0.00006 0.00004 -0.00002 0.00000 0.00002 0.00002 0.00003 -0.00012 0.00003 0.00006 0.00002 -0.00001 0.00002 -0.00007 0.00002 0.00002 0.00002 0.00003 -0.00002 0.00001 -0.00005 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00007 0.00000 0.00000 -0.00004 0.00002 -0.00006 -0.00013 0.00012 0.00032 -0.00023 0.00006 -0.00030 0.00002 -0.00004 -0.00005 -0.00012 0.00003 0.00014 0.00004 0.00025 -0.00010 0.00006 -0.00008 -0.00002 -0.00011 0.00005 0.00006 -0.00003 -0.00007 0.00001 -0.00002 0.00013 -0.00006 -0.00007 0.00004 0.00019 -0.00023 0.00004 0.00006 -0.00008 0.00003 -0.00011 0.00007 0.00001 -0.00006 0.00006 0.00004 0.00004 -0.00006 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00005 0.00001 0.00004 -0.00006 0.00003 0.00006 -0.00004 0.00000 0.00004 -0.00001 0.00002 -0.00001 -0.00004 -0.00046 -0.00046 -0.00031 0.00001 0.00003 0.00004 -0.00036 -0.00021 0.00054 0.00050 0.00053 0.00031 0.00016 -0.00052 -0.00047 -0.00051 -0.00028 -0.00065 -0.00073 -0.00046 -0.00083 -0.00091 -0.00017 -0.00016 -0.00010 -0.00002 -0.00001 0.00005 -0.00255 -0.00284 -0.00273 -0.00302 0.00024 0.00051 -0.00172 0.00061 0.00052 0.00051 0.00030 0.00103 0.00102 0.00081 0.00092 0.00091 0.00070 0.00040 0.00046 0.00039 0.00034 0.00040 0.00033 0.00049 0.00055 0.00048 -0.00014 -0.00054 0.00014 -0.00026 0.00035 -0.00034 0.00007 -0.00062 -0.00021 -0.00008 0.00019 0.00032 -0.00022 -0.00056 0.00046 0.00012 0.00031 0.00006 0.00018 -0.00007 -0.00012 0.00015 0.00022 0.00049 0.00003 0.00017 -0.00011 0.00003 -0.00012 -0.00029 0.00005 -0.00012 -0.00012 0.00004 -0.00004 0.00013 0.00012 0.00004 0.00004 -0.00005 0.00080 -0.00138 0.00088 -0.00129 0.00013 0.00020 -0.00003 0.00004 -0.00004 -0.00011 0.00004 -0.00003 2.77994 2.77686 2.68234 2.80406 2.67116 2.81716 2.80450 2.79266 2.67577 2.67566 2.48335 2.90561 2.10491 2.08096 2.91121 2.08642 2.10639 2.10091 2.08294 2.08323 2.10117 2.70273 2.70284 2.64944 2.06745 2.65616 2.06707 2.68979 2.06904 2.69330 2.07253 2.67651 2.62420 2.70906 2.68992 2.77608 2.64044 2.06405 2.68141 2.07168 2.06468 2.09960 2.08587 2.08529 1.90036 1.84750 1.84287 1.96951 2.09584 2.08884 2.13488 1.93512 1.91881 1.92526 1.90242 1.90162 1.87955 1.92836 1.90992 1.94187 1.88253 1.91152 1.88823 1.93734 1.91462 1.84400 1.91856 1.93311 1.91493 1.95308 1.84524 1.91227 1.92983 1.90987 1.91250 2.11403 2.12400 2.04504 2.11443 2.10183 2.06673 2.11770 2.09990 2.06480 2.12354 2.10327 2.05614 2.11662 2.07183 2.09331 2.04705 2.18708 2.04806 1.92163 2.22598 2.13557 2.09917 2.10087 2.08314 1.93155 2.22535 2.12628 2.04172 2.15551 2.08595 2.12782 2.07750 2.07786 2.03580 2.11877 2.12861 2.12736 2.14139 2.01419 1.88110 1.90589 1.90583 1.89859 1.89875 1.97157 1.04327 -1.08047 3.13981 -1.04088 3.14024 1.08070 -0.00864 3.13585 0.01392 -2.04581 2.07380 0.00892 -3.13537 -0.01402 2.05040 -2.07845 0.91453 -1.19031 3.02263 -2.75269 1.42566 -0.64459 -0.89963 -2.96993 1.22760 2.76525 0.69495 -1.39070 0.63689 -2.52151 -3.06594 0.05886 2.74990 -0.44135 3.08266 -0.08371 -0.98500 1.13643 -3.02772 1.12953 -3.03223 -0.91319 -3.10704 -0.98560 1.13343 0.96930 3.02134 -1.15366 3.05621 -1.17493 0.93325 -1.17572 0.87632 2.98450 3.11516 -0.00491 -0.01036 -3.13044 -3.09212 0.09288 0.03330 -3.06488 -0.02827 3.13724 3.09223 -0.02544 -0.01833 -3.10254 3.08070 -0.00351 3.13897 0.04300 -0.02592 -3.12190 -3.11174 -0.01983 -0.02823 3.06368 -0.00022 -3.13929 3.13865 -0.00042 3.14020 -0.00149 0.00183 -3.13986 -0.00203 3.13966 3.13952 -0.00198 0.00087 3.14123 -3.14068 -0.00031 -0.02422 3.14046 3.11733 -0.00118 -3.13943 0.00265 -0.00081 3.14127 0.00057 -3.14151 -3.13980 0.00131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000018 0.008686 0.002160 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.464761e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 17 18 19 20 20 21 22 23 23 8 9 16 23 18 23 6 7 10 15 22 8 24 25 9 26 27 28 29 30 31 11 12 13 32 14 33 15 34 15 35 18 19 19 20 22 21 36 21 37 38 39 40 41 1.4711 1.4695 1.4195 1.4838 1.4135 1.4908 1.4841 1.4779 1.416 1.4159 1.3142 1.5375 1.1138 1.1012 1.5406 1.1041 1.1147 1.1118 1.1022 1.1024 1.1119 1.4303 1.4303 1.402 1.094 1.4056 1.0938 1.4234 1.0949 1.4252 1.0967 1.4163 1.3887 1.4336 1.4235 1.469 1.3973 1.0922 1.4189 1.0963 1.0926 1.111 1.1038 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 16 18 6 6 7 15 4 4 4 8 8 24 4 4 4 9 9 26 1 1 1 6 6 28 1 1 1 7 7 30 4 4 11 10 10 13 10 10 14 11 11 15 12 12 15 5 5 13 2 2 18 19 19 20 3 3 16 16 16 17 17 17 21 18 18 20 5 5 17 2 2 2 3 3 40 1 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 9 23 23 7 10 10 22 8 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 7 30 31 30 31 31 11 12 12 13 32 32 14 33 33 15 34 34 15 35 35 13 14 14 18 19 19 20 22 22 16 21 21 17 36 36 21 37 37 20 38 38 17 39 39 3 40 41 40 41 41 108.8864 105.854 105.5887 112.8472 120.082 119.6849 122.3272 110.8672 109.9214 110.3225 108.9972 108.9721 107.6892 110.4893 109.4333 111.2683 107.8591 109.5139 108.185 110.9867 109.7056 105.6499 109.93 110.7606 109.7239 111.9002 105.7211 109.5666 110.5755 109.4269 109.5795 121.1177 121.7001 117.1758 121.1455 120.415 118.428 121.3327 120.3117 118.3089 121.6681 120.5146 117.8038 121.2729 118.7101 119.9344 117.285 125.3082 117.3485 110.1012 127.5389 122.3597 120.2727 120.373 119.3543 110.6704 127.5019 121.8275 116.9818 123.5017 119.5165 121.9159 119.0287 119.0553 116.6423 121.3941 121.9636 121.8872 122.6896 115.4066 107.7794 109.1971 109.1964 108.7803 108.7906 112.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 23 23 16 16 16 23 23 18 18 18 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 22 22 15 15 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 4 4 12 12 4 4 11 11 10 10 32 32 10 10 33 33 11 11 34 34 12 12 35 35 2 2 19 19 2 2 18 18 20 20 22 22 19 19 22 22 19 19 20 20 3 3 16 16 17 17 37 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 8 8 8 9 9 9 16 16 23 23 23 18 18 23 23 23 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 15 15 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 21 21 21 6 28 29 7 30 31 18 19 3 40 41 16 21 2 40 41 8 24 25 8 24 25 9 26 27 9 26 27 11 12 11 12 13 14 17 39 1 28 29 1 28 29 1 28 29 1 30 31 1 30 31 1 30 31 13 32 13 32 14 33 14 33 15 34 15 34 15 35 15 35 5 14 5 14 5 13 5 13 3 21 3 21 17 36 17 36 16 36 16 36 21 37 21 37 5 39 5 39 20 38 20 38 18 38 18 59.8012 -61.88 179.9155 -59.6382 179.9207 61.9174 -0.4748 179.6828 0.7667 -117.2446 118.7898 0.4934 -179.6525 -0.7733 117.5061 -119.0574 52.4148 -68.1625 173.2258 -157.6911 81.7316 -36.8801 -51.5355 -170.1557 70.3421 158.4385 39.8182 -79.6839 36.6368 -144.3092 -175.5089 3.5451 157.5438 -25.3168 176.722 -4.8316 -56.4662 65.0836 -173.4927 64.6578 -173.7924 -52.3687 -178.073 -56.5232 64.9005 55.5135 173.0836 -66.1225 175.0883 -67.3417 53.4522 -67.3921 50.178 170.9719 178.4936 -0.2506 -0.6016 -179.3459 -177.1856 5.3415 1.9041 -175.5689 -1.6078 179.7552 177.1608 -1.4762 -1.0378 -177.7303 176.4843 -0.2081 179.8319 2.4599 -1.4956 -178.8677 -178.2826 -1.1448 -1.6301 175.5077 -0.014 -179.8777 179.8381 -0.0257 179.9267 -0.0692 0.1019 -179.8939 -0.1091 179.8869 179.8831 -0.1209 0.0427 179.9772 -179.9496 -0.0151 -1.4332 180.0142 178.5591 0.0065 -179.884 0.14 -0.0446 179.9793 0.035 -179.989 -179.8995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.20419999999984 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15.5190 52.6102 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.20419999999984 AuxInfo=1/0/N:20,13,14,11,12,21,6,7,8,9,19,22,23,17,15,10,18,16,5,4,1,3,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:41OOONN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s1s7;s4;s10;s10;s11;s12;s5s13s14;s2;;s3s16;s16s17;s17;s18s20;s5s17;s2s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s19;s20;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.809010 0.000000 15.036435 2.403161 0.000000 2.903303 10.937089 12.139340 0.000000 8.618097 5.321727 6.436595 5.717726 0.000000 2.479584 11.581221 12.997688 1.484117 6.582494 0.000000 2.494317 11.890947 12.895367 1.477859 6.598144 2.467770 0.000000 1.471099 13.005040 14.394233 2.488425 7.963983 1.537538 2.884650 0.000000 1.469499 13.278869 14.310958 2.480186 7.981108 2.867612 1.540577 2.392292 0.000000 4.316188 9.537070 10.724832 1.416005 4.302596 2.512846 2.502365 3.786642 3.779879 0.000000 5.219018 8.696008 10.105697 2.478732 3.728031 3.004916 3.823272 4.329065 4.917410 1.430283 0.000000 5.193439 9.072909 10.003167 2.485795 3.793873 3.761002 2.901256 4.970418 4.376456 1.430267 2.441310 0.000000 6.585867 7.301103 8.724289 3.762102 2.424603 4.378432 4.967324 5.730660 6.182414 2.466894 1.401991 2.809611 0.000000 6.570419 7.745163 8.602679 3.771296 2.523637 4.934480 4.304434 6.232351 5.764060 2.472269 2.815636 1.405580 2.433375 0.000000 7.205064 6.709063 7.838625 4.304707 1.415908 5.220682 5.199379 6.587320 6.574679 2.889271 2.467197 2.467137 1.423411 1.425223 0.000000 12.880766 1.419461 2.327541 9.985101 4.274582 10.761959 10.842514 12.171531 12.246359 8.570537 7.863180 7.977657 6.471066 6.607911 5.688749 0.000000 10.892266 3.769328 4.197493 8.004015 2.434066 8.970206 8.711824 10.331582 10.120500 6.599460 6.142854 5.828241 4.839632 4.430468 3.751607 2.406240 0.000000 13.671777 2.324385 1.413523 10.777758 5.103437 11.680950 11.504574 13.065234 12.918699 9.366428 8.804962 8.613558 7.441698 7.211363 6.489136 1.416335 2.798342 0.000000 11.492809 2.518997 3.646326 8.597172 2.890769 9.380680 9.470790 10.787559 10.869028 7.183015 6.485587 6.620664 5.099067 5.268288 4.303827 1.388674 1.433572 2.457609 0.000000 11.827504 4.185255 3.753164 8.983220 3.706468 10.064051 9.533239 11.380922 10.934802 7.613879 7.318403 6.681431 6.084361 5.296946 4.888277 2.781231 1.423469 2.396632 2.477668 0.000000 13.218980 3.650537 2.520959 10.360517 4.915400 11.399557 10.940268 12.737097 12.346605 8.977532 8.602598 8.075673 7.313647 6.682022 6.191096 2.458800 2.485008 1.397275 2.896505 1.418931 0.000000 9.444841 5.029977 5.666086 6.565368 1.314156 7.588279 7.248863 8.925567 8.652886 5.171354 4.828721 4.374411 3.620691 2.984722 2.392040 3.761727 1.469035 4.266937 2.518503 2.496898 3.814217 0.000000 15.143053 1.483842 1.490790 12.255016 6.566008 12.965812 13.143363 14.384965 14.546319 10.844382 10.067397 10.283218 8.668405 8.916469 7.976412 2.316778 4.667189 2.313670 3.677959 4.653509 3.684466 6.068287 0.000000 2.765450 11.720530 13.166422 2.137703 6.834978 1.113849 2.798499 2.172475 3.321744 2.975106 3.517914 4.012351 4.770013 5.157788 5.509940 10.932679 9.195210 11.867453 9.566987 10.298641 11.614244 7.844423 13.108147 0.000000 3.420257 11.066503 12.620089 2.133172 6.280529 1.101192 3.416097 2.162762 3.845665 2.679725 2.598689 4.071601 3.927214 5.028794 5.006106 10.340896 8.709525 11.345355 8.977457 9.890571 11.177682 7.394571 12.484973 1.788484 0.000000 3.422000 11.631951 12.455133 2.118670 6.321892 3.409393 1.104066 3.840112 2.153042 2.667241 4.041011 2.619524 4.990469 3.931900 4.980183 10.499968 8.262604 11.048003 9.153519 8.958674 10.376489 6.799858 12.815613 3.818919 4.227291 0.000000 2.813915 12.041500 13.039419 2.149795 6.839973 2.835064 1.114663 3.380044 2.182448 2.967960 4.301156 3.129135 5.359865 4.487340 5.478519 11.004852 8.904044 11.661088 9.649902 9.713314 11.102982 7.470637 13.285301 2.712252 3.843426 1.797103 0.000000 2.122042 13.034508 14.397735 2.788012 8.011560 2.182970 3.283566 1.111752 2.654590 3.975377 4.377400 5.200425 5.751574 6.398241 6.663675 12.193342 10.349081 13.070540 10.817907 11.379529 12.731220 8.951491 14.401429 3.095868 2.479817 4.025290 4.043093 0.000000 2.062494 13.596687 15.103081 3.444109 8.706503 2.186408 3.872470 1.102235 3.323719 4.655479 5.028206 5.882251 6.408582 7.102967 7.364012 12.842267 11.111771 13.803091 11.469043 12.219569 13.551134 9.739306 15.008764 2.468560 2.542257 4.882884 4.183847 1.810534 0.000000 2.062173 14.044588 14.966780 3.434800 8.733845 3.854689 2.186860 3.324859 1.102389 4.646765 5.885291 5.006952 7.093928 6.388064 7.345074 12.964324 10.773102 13.564307 11.600876 11.498477 12.915368 9.307158 15.274061 4.118482 4.883361 2.543876 2.464091 3.641574 4.111458 0.000000 2.118984 13.313305 14.315041 2.781094 8.030399 3.272416 2.179244 2.652441 1.111877 3.969918 4.968991 4.628701 6.209358 5.937705 6.652485 12.270812 10.136987 12.923690 10.901982 10.928519 12.336577 8.677294 14.566636 3.998713 4.050682 2.439138 3.096812 2.426550 3.639138 1.809156 0.000000 5.066878 9.246275 10.806625 2.729208 4.574398 2.751299 4.197786 3.933257 5.023793 2.197042 1.094035 3.444655 2.150083 3.909070 3.442532 8.528844 6.981901 9.552935 7.180301 8.210042 9.448024 5.742633 10.656543 3.377960 1.994512 4.598429 4.739165 3.894853 4.482034 6.072721 5.008671 0.000000 5.016970 9.866035 10.635413 2.740618 4.670150 4.073954 2.558667 5.110202 4.043906 2.195754 3.442788 1.093835 3.901562 2.151823 3.442497 8.714392 6.486282 9.237940 7.394891 7.183612 8.584215 5.057013 11.014630 4.215132 4.630166 2.083918 2.594664 5.423988 6.052134 4.457057 4.419131 4.368343 0.000000 7.361896 6.786846 8.413773 4.649317 2.599565 5.050631 5.946956 6.359525 7.075563 3.460479 2.173284 3.904377 1.094879 3.419688 2.163039 6.121252 4.841436 7.217745 4.813352 6.176326 7.278556 3.863841 8.199629 5.450121 4.399402 6.023285 6.359210 6.315801 6.931106 8.035927 7.047400 2.478937 4.995926 0.000000 7.309852 7.643139 8.227286 4.642489 2.798537 5.865973 4.918861 7.126077 6.395550 3.453701 3.911224 2.158587 3.434490 1.096725 2.189531 6.412353 4.132883 6.830779 5.163631 4.764156 6.151092 2.784460 8.693682 6.009238 6.053523 4.398757 4.979607 7.324804 8.017942 6.879224 6.607021 5.004937 2.451149 4.333665 0.000000 10.946459 2.864491 4.517054 8.078492 2.571753 8.725665 9.070397 10.147478 10.441406 6.684342 5.840022 6.307947 4.448118 5.046551 3.899292 2.189935 2.188835 3.464187 1.092245 3.461790 3.988505 2.732916 4.248358 8.895873 8.239076 8.869245 9.253681 10.194705 10.760494 11.233813 10.493069 6.436490 7.175613 4.016240 5.150861 0.000000 11.550639 5.280759 4.674243 8.780606 4.006307 9.969804 9.179068 11.223860 10.555593 7.470728 7.365324 6.414395 6.253497 5.094151 4.960623 3.877377 2.177750 3.393746 3.463761 1.096286 2.173966 2.694862 5.691733 10.227061 9.903315 8.506438 9.364321 11.212611 12.120976 11.041289 10.535396 8.319505 6.782499 6.512926 4.417806 4.356275 0.000000 13.980569 4.499936 2.833255 11.158367 5.878008 12.260991 11.644574 13.569268 13.038579 9.801129 9.515670 8.820867 8.265670 7.450888 7.089607 3.453225 3.481506 2.176377 3.989021 2.201927 1.092578 4.697851 4.226040 12.482045 12.091383 11.012544 11.800156 13.552627 14.417879 13.550430 13.015211 10.391504 9.241527 8.286120 6.822292 5.081069 2.529931 0.000000 9.219392 5.941805 6.243363 6.416452 2.130396 7.594264 6.898328 8.852839 8.287406 5.094976 5.036349 4.089401 4.033100 2.755947 2.685618 4.595198 2.189298 4.831028 3.485885 2.654128 4.072133 1.111049 6.844527 7.879639 7.543717 6.307629 7.129501 8.865075 9.744022 8.848475 8.293712 6.029966 4.588915 4.501222 2.269917 3.827725 2.377060 4.764939 0.000000 15.717853 2.120669 2.121393 12.830104 7.173592 13.521136 13.770318 14.902387 15.128764 11.428287 10.575850 10.941875 9.175365 9.590741 8.577660 3.040988 5.342478 3.035643 4.338506 5.327785 4.341605 6.717709 1.103785 13.727694 12.984282 13.438385 13.981390 14.850961 15.520347 15.892458 15.083070 11.099497 11.717625 8.623609 9.430641 4.836006 6.345033 4.807332 7.498098 0.000000 15.696153 2.120441 2.121308 12.831047 7.197361 13.496697 13.704415 14.952788 15.140037 11.426154 10.670808 10.844883 9.286379 9.487045 8.586428 3.051880 5.358638 3.046677 4.351607 5.343950 4.355163 6.735185 1.103494 13.557143 13.028387 13.415019 13.768477 15.037116 15.540348 15.849428 15.227724 11.264221 11.546560 8.831465 9.230691 4.847155 6.362319 4.819474 7.516696 1.840248 0.000000 1.2384077 0.0648451 0.0620612 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= 243 244 244 244 244 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 78352 LenC2= 11268 LenP2D= 35549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.03D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 243 243 243 243 243 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1030.20805626528 -1030.30674465735 -0.098688392061 -1030.42633886197 -0.119594204627 -1030.43566690489 -0.009328042913 -1030.48083952837 -0.045172623480 -1030.48397244587 -0.003132917503 -1030.48424513416 -0.000272688293 -1030.48430452823 -0.000059394069 -1030.48431355451 -0.000009026280 -1030.48437061698 -0.000057062467 -1030.48437054424 0.000000072737 -1030.48437099809 -0.000000453851 -1030.48437111105 -0.000000112954 -1030.48437113360 -0.000000022557 -1030.48437113535 -0.000000001747 -1030.48437113545 -0.000000000103 -1030.48437113546 -0.000000000006 -1030.48437113547 -0.000000000009 -1030.48437114 18 1.026293186601e+03 -5.797357756647e+03 2.043342037689e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.82679856e-02 1.12529988e-01 3.99383529e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017059393 -0.009912614 -0.002266343 -0.001438972 -0.007168341 -0.013670227 0.014618337 0.003683850 0.006650371 -0.002265346 -0.017202262 -0.004096340 -0.016028193 0.000786221 -0.007098772 0.002606973 0.012578061 -0.002013203 0.002795238 0.010283153 0.007290680 -0.001855599 -0.003951246 -0.010098599 -0.001692090 -0.008138267 0.007193741 -0.013413163 0.008001151 0.001682335 -0.005235971 0.001258879 -0.004529872 -0.003777324 -0.001228117 0.004149358 0.002982726 -0.001150077 -0.003801738 0.003597300 -0.000381362 0.004995845 0.019511062 -0.001210030 -0.007268800 0.002422090 0.007322508 0.013462021 -0.020527870 -0.001791739 0.001872820 -0.010599754 -0.005310572 -0.010131150 -0.004249154 -0.002156516 -0.005734433 0.005046666 0.004185113 0.010662163 -0.001590247 0.004154552 0.007600561 0.022561790 -0.001076051 0.001780439 0.005471352 -0.002042936 -0.004209278 0.000002741 -0.000771473 0.001809071 -0.007012258 -0.002493136 0.005877908 -0.007017725 0.000525152 -0.006085087 -0.000064405 0.000165437 -0.001998042 0.004032104 0.004602723 -0.001990877 0.005018784 0.004080789 -0.003806859 0.005031188 0.001887875 0.005227772 0.004054943 0.003246483 0.003845463 0.001928542 0.000339111 -0.001926320 0.001722454 -0.001112472 0.002098758 0.002400177 -0.000542430 -0.000010637 0.002511746 -0.001886196 0.003424453 -0.001882698 0.000403841 0.000967445 -0.003473968 0.001057947 0.002697989 0.003259375 0.001567908 0.002738170 -0.005181869 0.003026886 0.002613087 0.006410517 -0.002514981 -0.003593341 0.006379892 -0.001116822 -0.004310532 0.022561790 0.006587082 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1030.49656259159 -1030.49668618804 -0.000123596455 -1030.49668312250 0.000003065547 -1030.49668721989 -0.000004097393 -1030.49654626244 0.000140957445 -1030.49654636464 -0.000000102197 -1030.49654653207 -0.000000167432 -1030.49654678348 -0.000000251403 -1030.49654683185 -0.000000048378 -1030.49654683235 -0.000000000499 -1030.49654683256 -0.000000000206 -1030.49654683256 -0.000000000006 -1030.49654683 12 1.025562364916e+03 -5.767015338521e+03 2.028611297286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815691 -18.811401 -18.769110 -14.025242 -13.990144 -10.020035 -9.974307 -9.971534 -9.950826 -9.950437 -9.948169 -9.939693 -9.939475 -9.934712 -9.926263 -9.918282 -9.918243 -9.913903 -9.909595 -9.904852 -9.903655 -9.901552 -9.899815 -1.031160 -0.948053 -0.944711 -0.868269 -0.845722 -0.789833 -0.762170 -0.715430 -0.708670 -0.691397 -0.679098 -0.675443 -0.638332 -0.620122 -0.605690 -0.582737 -0.566724 -0.553366 -0.545452 -0.522395 -0.505895 -0.489394 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2.925437 2.854241 2.886737 2.873809 2.584630 2.792257 2.954869 2.680198 2.770370 2.823694 2.864405 2.747567 2.789564 2.939268 2.613907 2.657773 2.694874 2.653849 2.637987 2.797167 2.743488 2.795706 2.905721 2.952659 2.863261 3.991362 4.238049 5.170599 5.380319 5.479478 57.408967 57.409371 57.393756 57.406375 57.409706 57.412313 57.405592 57.402387 57.406783 57.397370 57.389878 57.389546 57.390180 57.392978 57.400164 57.399375 57.382196 57.382672 80.070328 80.066529 105.847605 105.844680 105.839116 1.025562364916D+03 PT6530.300S 2018-02-23T18:11:37.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.231543 -0.249980 -0.244354 -0.186657 -0.076002 -0.354843 -0.353859 -0.324865 -0.325107 0.514591 -0.353745 -0.371093 -0.414094 -0.377191 0.248296 0.205694 0.487942 0.168380 -0.497269 -0.387337 -0.345350 -0.398722 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0.51442 0.24771 0.51442 0.24721 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.242719 -0.266151 -0.260126 -0.189433 -0.074459 -0.359318 -0.370137 -0.307999 -0.322857 0.471104 -0.366059 -0.371942 -0.383585 -0.350785 0.228843 0.218551 0.495702 0.169791 -0.500959 -0.383187 -0.337373 -0.393836 -0.202778 0.224362 0.212405 0.222705 0.217633 0.194837 0.219671 0.221643 0.193921 0.217967 0.231437 0.249684 0.230392 0.297184 0.230147 0.251234 0.208251 0.237868 0.238373 0.00000 -1.92873745e-01 1.38603448e-01 4.16331474e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4902 0.3523 1.0582 1.2183 -122.9844 -138.0832 -119.7903 -3.6856 -2.1169 -0.6015 3.9683 -11.1306 7.1623 -3.6856 -2.1169 -0.6015 323.9588 -25.0864 20.7768 12.8547 12.1830 -71.1217 -18.4856 -0.2133 -1.3223 6.5622 -20270.8126 -245.0677 -1108.2901 -426.4649 -576.7257 -54.8731 -27.6294 124.0355 -30.7340 -3297.5373 -2999.2845 -239.9632 24.0238 -11.2648 19.9474 0 -1030.4965468 7.461E-9 3.092E-5 2.9503071,-8.2753007,5.3249937,-2.7401483,-1.5738657,-0.4471657 C01 [X(C18H18N2O3)] -0.1928737 0.1386034 0.4163315 @ -0.000000244 0.000051817 0.000036588 -0.000020041 -0.000022492 0.000043124 -0.000021883 -0.000030403 -0.000005087 0.000014307 0.000041431 0.000006915 0.000027966 0.000004553 0.000019387 0.000038857 -0.000001881 0.000060922 -0.000003939 -0.000042532 -0.000025108 -0.000009782 -0.000027849 0.000023354 -0.000001152 -0.000036641 -0.000079494 -0.000006576 -0.000005095 -0.000068735 -0.000087652 0.000001159 0.000103189 -0.000011670 -0.000018534 -0.000017530 0.000056535 -0.000019193 0.000020313 0.000008767 -0.000006745 -0.000004090 0.000011495 -0.000030840 -0.000013417 -0.000003685 0.000015255 -0.000064283 0.000039831 -0.000037475 0.000051218 0.000028807 0.000029481 0.000035690 0.000006798 -0.000025489 0.000003899 -0.000051930 -0.000016480 -0.000023854 0.000028098 -0.000013530 -0.000031606 -0.000063645 0.000129875 -0.000082191 -0.000013739 0.000014593 0.000007503 -0.000016526 -0.000022276 -0.000029428 0.000021009 0.000019281 0.000007133 0.000043418 0.000004387 0.000017638 0.000006033 -0.000004436 -0.000011866 -0.000010505 0.000002655 -0.000002117 -0.000004797 0.000008142 -0.000008661 0.000005357 -0.000005892 0.000014009 -0.000001279 0.000007639 0.000000965 0.000003741 0.000010207 -0.000027451 -0.000021478 0.000014785 0.000022219 -0.000010246 0.000012257 -0.000012603 0.000000967 0.000011787 0.000017223 -0.000000175 0.000014122 -0.000005941 0.000012299 -0.000004280 0.000004980 -0.000008437 0.000004467 0.000006278 0.000004088 -0.000052916 0.000023467 0.000006887 0.000012539 -0.000003536 0.000004124 0.000014550 -0.000009017 292.20419999999984 AuxInfo=1/0/N:20,13,14,11,12,21,6,7,8,9,19,22,23,17,15,10,18,16,5,4,1,3,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:41OOONN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s1s7;s4;s10;s10;s11;s12;s5s13s14;s2;;s3s16;s16s17;s17;s18s20;s5s17;s2s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s19;s20;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000256773 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.20419999999984 0 1 AuxInfo=1/0/N:20,13,14,11,12,21,6,7,8,9,19,22,23,17,15,10,18,16,5,4,1,3,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:41OOONN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s1s7;s4;s10;s10;s11;s12;s5s13s14;s2;;s3s16;s16s17;s17;s18s20;s5s17;s2s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s19;s20;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19010.inp" -scrdir="/scratch/" chk=000256773-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000256773 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000119 0.000037 0.085470 0.019783 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.473715e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1682.3451367045 266 624 266 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.20419999999984 AuxInfo=1/0/N:20,13,14,11,12,21,6,7,8,9,19,22,23,17,15,10,18,16,5,4,1,3,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:41OOONN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s1s7;s4;s10;s10;s11;s12;s5s13s14;s2;;s3s16;s16s17;s17;s18s20;s5s17;s2s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s19;s20;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.809010 0.000000 15.036435 2.403161 0.000000 2.903302 10.937089 12.139340 0.000000 8.618096 5.321728 6.436596 5.717726 0.000000 2.479584 11.581221 12.997688 1.484117 6.582493 0.000000 2.494317 11.890947 12.895367 1.477859 6.598143 2.467771 0.000000 1.471098 13.005040 14.394233 2.488424 7.963982 1.537537 2.884650 0.000000 1.469499 13.278869 14.310959 2.480186 7.981108 2.867613 1.540578 2.392292 0.000000 4.316189 9.537070 10.724832 1.416006 4.302596 2.512847 2.502365 3.786642 3.779880 0.000000 5.219018 8.696009 10.105697 2.478732 3.728031 3.004915 3.823271 4.329065 4.917410 1.430283 0.000000 5.193439 9.072909 10.003167 2.485795 3.793873 3.761002 2.901256 4.970418 4.376456 1.430267 2.441310 0.000000 6.585866 7.301104 8.724289 3.762102 2.424603 4.378431 4.967324 5.730660 6.182414 2.466893 1.401991 2.809612 0.000000 6.570418 7.745164 8.602679 3.771296 2.523637 4.934480 4.304434 6.232350 5.764061 2.472269 2.815636 1.405579 2.433376 0.000000 7.205064 6.709063 7.838625 4.304707 1.415907 5.220682 5.199380 6.587320 6.574680 2.889271 2.467197 2.467138 1.423412 1.425224 0.000000 12.880766 1.419461 2.327541 9.985102 4.274582 10.761959 10.842514 12.171531 12.246360 8.570538 7.863181 7.977658 6.471067 6.607911 5.688748 0.000000 10.892265 3.769328 4.197493 8.004015 2.434066 8.970205 8.711823 10.331581 10.120500 6.599459 6.142854 5.828241 4.839632 4.430468 3.751607 2.406241 0.000000 13.671776 2.324385 1.413523 10.777758 5.103437 11.680949 11.504573 13.065233 12.918699 9.366427 8.804961 8.613558 7.441698 7.211363 6.489135 1.416335 2.798342 0.000000 11.492809 2.518998 3.646327 8.597171 2.890769 9.380680 9.470789 10.787559 10.869028 7.183014 6.485587 6.620663 5.099067 5.268288 4.303826 1.388674 1.433572 2.457608 0.000000 11.827503 4.185255 3.753165 8.983219 3.706468 10.064050 9.533238 11.380921 10.934802 7.613878 7.318403 6.681430 6.084361 5.296945 4.888276 2.781232 1.423469 2.396632 2.477668 0.000000 13.218979 3.650537 2.520960 10.360517 4.915400 11.399556 10.940267 12.737096 12.346605 8.977531 8.602598 8.075673 7.313647 6.682021 6.191096 2.458800 2.485008 1.397275 2.896505 1.418931 0.000000 9.444840 5.029977 5.666086 6.565368 1.314156 7.588279 7.248862 8.925566 8.652886 5.171353 4.828721 4.374410 3.620692 2.984722 2.392040 3.761727 1.469035 4.266937 2.518503 2.496898 3.814217 0.000000 15.143052 1.483842 1.490790 12.255015 6.566008 12.965812 13.143362 14.384964 14.546319 10.844382 10.067397 10.283218 8.668405 8.916469 7.976411 2.316777 4.667189 2.313670 3.677959 4.653509 3.684465 6.068287 0.000000 2.765450 11.720530 13.166422 2.137702 6.834978 1.113849 2.798499 2.172475 3.321745 2.975106 3.517913 4.012351 4.770012 5.157788 5.509940 10.932679 9.195209 11.867452 9.566987 10.298641 11.614244 7.844422 13.108146 0.000000 3.420257 11.066503 12.620090 2.133172 6.280529 1.101191 3.416098 2.162762 3.845666 2.679725 2.598689 4.071601 3.927214 5.028795 5.006107 10.340897 8.709525 11.345355 8.977457 9.890571 11.177682 7.394571 12.484973 1.788484 0.000000 3.422000 11.631952 12.455133 2.118670 6.321892 3.409393 1.104065 3.840111 2.153042 2.667241 4.041011 2.619524 4.990470 3.931900 4.980184 10.499969 8.262604 11.048003 9.153519 8.958674 10.376489 6.799858 12.815613 3.818919 4.227291 0.000000 2.813914 12.041500 13.039420 2.149795 6.839973 2.835065 1.114663 3.380044 2.182448 2.967960 4.301156 3.129135 5.359866 4.487340 5.478520 11.004853 8.904044 11.661088 9.649902 9.713314 11.102982 7.470637 13.285301 2.712251 3.843426 1.797103 0.000000 2.122042 13.034508 14.397736 2.788013 8.011560 2.182970 3.283567 1.111752 2.654591 3.975378 4.377400 5.200425 5.751574 6.398242 6.663675 12.193343 10.349081 13.070540 10.817907 11.379529 12.731220 8.951491 14.401429 3.095868 2.479816 4.025290 4.043093 0.000000 2.062494 13.596687 15.103081 3.444109 8.706503 2.186409 3.872470 1.102235 3.323719 4.655479 5.028206 5.882252 6.408581 7.102967 7.364012 12.842267 11.111771 13.803091 11.469042 12.219569 13.551134 9.739306 15.008764 2.468561 2.542257 4.882884 4.183847 1.810534 0.000000 2.062172 14.044588 14.966780 3.434800 8.733844 3.854690 2.186860 3.324858 1.102389 4.646765 5.885291 5.006952 7.093928 6.388064 7.345074 12.964324 10.773102 13.564306 11.600875 11.498476 12.915367 9.307157 15.274061 4.118481 4.883361 2.543875 2.464090 3.641574 4.111457 0.000000 2.118984 13.313304 14.315041 2.781094 8.030399 3.272416 2.179245 2.652440 1.111877 3.969918 4.968990 4.628701 6.209358 5.937705 6.652485 12.270812 10.136987 12.923690 10.901981 10.928518 12.336576 8.677293 14.566635 3.998713 4.050682 2.439137 3.096812 2.426550 3.639138 1.809157 0.000000 5.066878 9.246275 10.806625 2.729209 4.574398 2.751299 4.197786 3.933257 5.023793 2.197042 1.094035 3.444655 2.150083 3.909070 3.442532 8.528844 6.981901 9.552934 7.180300 8.210041 9.448023 5.742633 10.656543 3.377960 1.994512 4.598429 4.739166 3.894854 4.482034 6.072721 5.008671 0.000000 5.016970 9.866035 10.635413 2.740618 4.670149 4.073954 2.558667 5.110201 4.043907 2.195754 3.442787 1.093835 3.901562 2.151823 3.442498 8.714392 6.486281 9.237940 7.394891 7.183611 8.584214 5.057013 11.014630 4.215132 4.630167 2.083920 2.594664 5.423989 6.052134 4.457058 4.419132 4.368344 0.000000 7.361895 6.786847 8.413774 4.649317 2.599565 5.050631 5.946956 6.359525 7.075563 3.460479 2.173285 3.904377 1.094879 3.419689 2.163039 6.121252 4.841436 7.217744 4.813352 6.176327 7.278556 3.863841 8.199629 5.450121 4.399402 6.023285 6.359210 6.315801 6.931106 8.035926 7.047399 2.478937 4.995926 0.000000 7.309851 7.643140 8.227287 4.642489 2.798537 5.865973 4.918860 7.126076 6.395549 3.453700 3.911223 2.158587 3.434490 1.096725 2.189531 6.412353 4.132883 6.830779 5.163631 4.764156 6.151092 2.784460 8.693682 6.009238 6.053523 4.398757 4.979607 7.324804 8.017942 6.879224 6.607020 5.004936 2.451148 4.333665 0.000000 10.946459 2.864490 4.517054 8.078492 2.571753 8.725665 9.070398 10.147479 10.441407 6.684342 5.840023 6.307947 4.448118 5.046552 3.899292 2.189935 2.188835 3.464186 1.092245 3.461790 3.988504 2.732916 4.248358 8.895874 8.239076 8.869246 9.253682 10.194706 10.760494 11.233813 10.493069 6.436491 7.175613 4.016240 5.150862 0.000000 11.550638 5.280759 4.674244 8.780605 4.006306 9.969803 9.179066 11.223859 10.555593 7.470727 7.365323 6.414394 6.253497 5.094150 4.960622 3.877378 2.177749 3.393746 3.463760 1.096285 2.173966 2.694862 5.691733 10.227060 9.903314 8.506437 9.364321 11.212611 12.120975 11.041288 10.535396 8.319504 6.782498 6.512926 4.417806 4.356275 0.000000 13.980569 4.499936 2.833254 11.158367 5.878009 12.260991 11.644573 13.569268 13.038580 9.801129 9.515670 8.820867 8.265671 7.450889 7.089607 3.453225 3.481506 2.176377 3.989022 2.201928 1.092579 4.697852 4.226039 12.482045 12.091383 11.012545 11.800157 13.552627 14.417879 13.550431 13.015211 10.391504 9.241527 8.286120 6.822293 5.081069 2.529932 0.000000 9.219392 5.941805 6.243363 6.416452 2.130397 7.594264 6.898328 8.852838 8.287407 5.094976 5.036349 4.089401 4.033101 2.755948 2.685618 4.595199 2.189297 4.831027 3.485885 2.654127 4.072132 1.111049 6.844526 7.879639 7.543717 6.307629 7.129502 8.865076 9.744022 8.848475 8.293712 6.029966 4.588915 4.501222 2.269918 3.827725 2.377059 4.764939 0.000000 15.717853 2.120669 2.121393 12.830104 7.173593 13.521136 13.770318 14.902387 15.128764 11.428287 10.575850 10.941875 9.175366 9.590741 8.577659 3.040987 5.342478 3.035643 4.338506 5.327786 4.341605 6.717709 1.103785 13.727694 12.984282 13.438386 13.981390 14.850962 15.520347 15.892458 15.083070 11.099498 11.717625 8.623610 9.430642 4.836006 6.345033 4.807331 7.498098 0.000000 15.696152 2.120440 2.121308 12.831047 7.197361 13.496696 13.704414 14.952788 15.140037 11.426153 10.670808 10.844883 9.286379 9.487046 8.586428 3.051879 5.358638 3.046677 4.351607 5.343951 4.355163 6.735185 1.103494 13.557143 13.028388 13.415019 13.768477 15.037116 15.540348 15.849427 15.227723 11.264221 11.546559 8.831465 9.230691 4.847155 6.362319 4.819474 7.516696 1.840248 0.000000 C18H18N2O3 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 0 292.20419999999984 AuxInfo=1/0/N:20,13,14,11,12,21,6,7,8,9,19,22,23,17,15,10,18,16,5,4,1,3,2/E:(2,3)(4,5)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:41OOONN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s6;s1s7;s4;s10;s10;s11;s12;s5s13s14;s2;;s3s16;s16s17;s17;s18s20;s5s17;s2s3;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;s14;s19;s20;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2384076 0.0648451 0.0620612 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= 15225 NPrTT= 78352 LenC2= 11268 LenP2D= 35549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.03D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 243 243 243 243 243 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1030.23681442240 -1030.32921942951 -0.092405007115 -1030.43605649626 -0.106837066752 -1030.43852042171 -0.002463925444 -1030.49305986935 -0.054539447637 -1030.49642344423 -0.003363574881 -1030.49668074635 -0.000257302126 -1030.49675424225 -0.000073495897 -1030.49676550717 -0.000011264924 -1030.49655828328 0.000207223895 -1030.49655817360 0.000000109674 -1030.49655868977 -0.000000516163 -1030.49655895760 -0.000000267834 -1030.49655898740 -0.000000029795 -1030.49655898918 -0.000000001779 -1030.49655898946 -0.000000000285 -1030.49655898950 -0.000000000034 -1030.49655898948 0.000000000019 -1030.49655899 18 1.025562378619e+03 -5.767015447567e+03 2.028611373253e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284796. IVT= 234532 IEndB= 234532 NGot= 939524096 MDV= 308756249 LenX= 308756249 LenY= 308685052 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062589. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 2.22D+03 4.15D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 4.67D+02 3.69D+00. 123 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 1.82D+00 1.35D-01. 123 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 1.85D-03 4.85D-03. 89 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 2.06D-07 4.82D-05. 11 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 1.74D-11 3.42D-07. 2 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 2.51D-15 5.04D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 594 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 558.964 9.530 205.405 -3.837 3.084 111.730 997.868 52.697 435.268 -13.946 10.124 183.322 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3359.200S 2018-02-23T18:25:46.000+01:00 -18.81569 -18.81140 -18.76911 -14.02524 -13.99014 -10.02004 -9.97430 -9.97153 -9.95083 -9.95043 -9.94817 -9.93969 -9.93948 -9.93471 -9.92626 -9.91828 -9.91824 -9.91390 -9.90959 -9.90485 -9.90366 -9.90155 -9.89982 -1.03116 -0.94805 -0.94471 -0.86827 -0.84572 -0.78983 -0.76217 -0.71543 -0.70867 -0.69140 -0.67910 -0.67544 -0.63833 -0.62012 -0.60569 -0.58274 -0.56672 -0.55337 -0.54545 -0.52239 -0.50589 -0.48939 -0.47423 -0.46790 -0.46350 -0.45161 -0.43937 -0.43443 -0.43257 -0.43023 -0.40703 -0.40020 -0.39847 -0.38945 -0.38375 -0.38038 -0.37736 -0.36673 -0.36274 -0.35750 -0.34709 -0.34080 -0.33673 -0.33287 -0.32554 -0.31964 -0.31877 -0.31243 -0.31072 -0.29703 -0.27772 -0.26926 -0.24405 -0.22584 -0.21964 -0.21249 -0.19955 -0.18870 -0.16091 -0.08235 -0.03698 -0.03553 -0.01375 0.02038 0.02399 0.04317 0.04990 0.07157 0.07672 0.08361 0.09312 0.09578 0.09990 0.10482 0.10791 0.11265 0.11600 0.12361 0.12864 0.13066 0.13745 0.14693 0.15367 0.15628 0.16079 0.16548 0.16857 0.17462 0.17634 0.18290 0.18806 0.19364 0.19529 0.19710 0.20806 0.21084 0.21743 0.21850 0.23156 0.23358 0.24236 0.24749 0.25426 0.26240 0.27367 0.27513 0.28160 0.28560 0.29346 0.29684 0.30267 0.30987 0.31557 0.32270 0.32601 0.33293 0.33476 0.33725 0.34139 0.35004 0.35236 0.35535 0.35695 0.36502 0.36845 0.37096 0.37888 0.38158 0.38505 0.39221 0.39681 0.39857 0.41162 0.41463 0.41836 0.41947 0.42382 0.43749 0.43902 0.44373 0.44644 0.45763 0.46046 0.46273 0.47737 0.48538 0.49521 0.50004 0.51348 0.52844 0.53970 0.54822 0.56463 0.58672 0.59742 0.60926 0.62276 0.62442 0.62961 0.64861 0.65319 0.65998 0.68713 0.69599 0.71132 0.72474 0.73300 0.75032 0.76416 0.77351 0.80712 0.81197 0.82553 0.82940 0.83510 0.88147 0.88550 0.90191 0.90939 0.92148 0.93004 0.93825 0.94873 0.95646 0.95850 0.96906 0.97730 0.98865 1.00501 1.02527 1.03712 1.04041 1.04795 1.05317 1.07178 1.08097 1.08994 1.10232 1.10764 1.12430 1.13813 1.14680 1.15669 1.16873 1.18356 1.19164 1.20793 1.24595 1.27536 1.29648 1.35542 1.35789 1.42077 1.47416 1.48776 1.50280 1.58494 1.69122 1.73854 1.75020 22.26784 22.33240 22.45161 22.47455 22.50966 22.53177 22.55945 22.57379 22.57811 22.59085 22.59873 22.63384 22.64225 22.67906 22.70758 22.72863 22.77282 22.78616 31.54712 31.58667 41.51240 41.52557 41.53944 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.242716 -0.266137 -0.260114 -0.189384 -0.074468 -0.359365 -0.370156 -0.307896 -0.322915 0.470984 -0.365951 -0.371933 -0.383534 -0.350781 0.228800 0.218559 0.495730 0.169806 -0.501019 -0.383162 -0.337390 -0.393785 -0.202862 0.224358 0.212410 0.222701 0.217636 0.194819 0.219662 0.221647 0.193941 0.217954 0.231415 0.249675 0.230380 0.297187 0.230144 0.251240 0.208241 0.237896 0.238384 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N C C C C C C C C C C C C C C C C C C -0.242716 -0.266137 -0.260114 -0.189384 -0.074468 0.077403 0.070180 0.106585 0.092673 0.470984 -0.147997 -0.140518 -0.133859 -0.120402 0.228800 0.218559 0.495730 0.169806 -0.203832 -0.153017 -0.086150 -0.185544 0.273417 0.00000 -1.95599037e-01 4.22451341e-01 -1.14118010e-01 5.58963629e+02 9.52983028e+00 2.05404757e+02 -3.83684317e+00 3.08398681e+00 1.11729642e+02 -40.0524 -0.8711 -0.0006 0.0005 0.0010 3.5045 10.8590 21.1149 24.0986 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -40.0416 21.0569 24.0664 37.9699 54.0548 58.0700 93.6825 113.2329 146.3943 196.8526 209.7579 219.5254 224.7210 240.2279 270.9511 323.9753 345.2884 372.8262 387.1594 396.8958 417.1468 432.6975 437.9143 458.0726 476.2872 501.0369 530.3574 539.4590 592.9202 610.7102 622.4039 636.1120 680.1099 698.3436 720.7269 732.1534 764.2795 783.8082 796.1258 808.2105 810.6364 825.6485 837.2886 842.7542 844.5144 907.8764 912.2510 915.1623 929.2645 931.3267 938.8119 956.9488 967.3489 978.7397 991.3377 1019.3184 1044.6310 1054.2502 1056.1884 1066.0462 1083.5907 1102.7325 1119.8277 1123.4592 1126.0248 1163.2972 1172.2287 1187.1045 1200.3388 1219.3927 1235.9038 1256.0601 1260.4632 1266.3531 1284.6881 1307.0785 1333.4354 1340.8147 1348.6246 1360.7978 1363.4344 1365.7494 1369.2592 1378.5123 1404.5339 1438.1751 1444.5553 1452.1225 1452.5073 1454.4360 1461.5520 1474.5949 1487.0670 1506.6917 1548.7134 1569.5550 1605.5760 1622.0165 1627.4820 2912.7501 2924.9209 2945.7778 2952.3967 2957.1444 3013.0771 3053.2715 3083.1847 3085.9238 3087.6172 3090.8694 3126.1662 3134.8122 3144.0175 3160.5013 3167.7668 3181.4598 3186.2595 2.3466 5.7209 4.4844 5.3237 4.5961 3.8685 5.5566 6.7167 5.5173 5.6146 3.7914 2.7048 3.8983 3.2288 3.6769 7.1007 4.4520 2.6183 3.2715 4.7705 3.0389 3.6407 3.6963 2.7682 6.6770 4.7840 2.4363 3.9058 4.1247 4.0502 3.7452 6.8278 9.5760 3.7585 4.3170 3.8812 6.6648 5.5643 1.5874 1.8527 1.7455 1.8154 2.8589 5.6966 2.7221 1.4568 2.9809 2.5175 1.3611 2.2581 1.8472 1.3763 1.6168 4.5737 2.6961 2.3393 2.2981 1.9461 3.7376 1.4569 4.7592 2.1669 1.0370 1.4617 1.5480 1.9340 3.0131 1.4996 1.0929 1.8643 1.4631 1.4162 1.3414 2.7781 1.1991 1.3647 1.5658 1.5140 1.4819 1.6634 1.8223 1.6987 1.8821 1.3317 2.9308 3.6785 1.0859 1.1922 1.1109 3.2278 1.1328 2.9678 1.2090 2.7710 6.6829 6.1510 7.5738 8.1192 6.4388 1.0692 1.0712 1.0853 1.0669 1.0668 1.0534 1.0914 1.0960 1.0940 1.0932 1.1189 1.0877 1.0898 1.0866 1.0932 1.0960 1.0951 1.0935 0.0022 0.0015 0.0015 0.0045 0.0079 0.0077 0.0287 0.0507 0.0697 0.1282 0.0983 0.0768 0.1160 0.1098 0.1590 0.4391 0.3127 0.2144 0.2889 0.4428 0.3116 0.4016 0.4176 0.3422 0.8924 0.7076 0.4037 0.6697 0.8544 0.8900 0.8548 1.6278 2.6097 1.0799 1.3212 1.2258 2.2937 2.0141 0.5928 0.7130 0.6758 0.7291 1.1809 2.3838 1.1438 0.7075 1.4616 1.2423 0.6925 1.1540 0.9592 0.7426 0.8914 2.5814 1.5611 1.4321 1.4775 1.2744 2.4566 0.9755 3.2924 1.5525 0.7662 1.0870 1.1564 1.5420 2.4394 1.2451 0.9278 1.6333 1.3168 1.3164 1.2556 2.6249 1.1660 1.3737 1.6404 1.6037 1.5880 1.8148 1.9959 1.8669 2.0790 1.4910 3.4065 4.4827 1.3351 1.4812 1.3809 4.0229 1.4258 3.8022 1.5752 3.7063 9.4441 8.9279 11.5034 12.5856 10.0482 5.3445 5.3997 5.5489 5.4794 5.4963 5.6344 5.9945 6.1383 6.1381 6.1404 6.2979 6.2631 6.3099 6.3281 6.4338 6.4798 6.5309 6.5408 15.3239 0.1919 0.1808 0.4517 1.0962 4.9709 1.3828 4.5418 1.1199 0.5451 12.1070 4.6856 1.4599 3.3610 35.0008 10.1450 5.3064 3.4723 4.1005 9.9472 1.9062 3.9994 4.5225 3.2726 14.0805 4.6748 16.0761 38.1843 17.4134 21.3215 8.9257 0.2175 0.2968 9.2991 4.8453 10.8467 10.8632 21.9743 2.5913 8.2876 42.8004 63.5253 4.6370 29.6188 8.0865 15.9017 94.0256 24.1403 10.2611 16.4969 2.1536 9.3812 16.8054 185.5036 0.5103 21.5632 12.2801 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