Gaussian 09 GINC-KIMIK2075 CBGUSER 000047078 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.13809999999984 0 1 AuxInfo=1/0/N:14,19,10,15,16,18,13,17,11,12,7,6,8,5,9,2,3,4,1/E:(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,16.1,17.1,18.1/rA:30OO1O1O1NN2NN2NCC3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s6;s3s4;s5;s5s6;s5s7s8;s1s11;s10;s13;s15;s1s9s16;s2s7;s18;s10;s10;s14;s14;s14;s15;s7;s16;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1002.inp" -scrdir="/scratch/" chk=000047078.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000047078 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 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 5 5 6 6 7 7 7 8 9 10 10 10 11 13 14 14 14 15 15 16 16 18 19 19 19 13 17 18 9 9 10 11 12 8 11 12 18 26 12 17 14 20 21 13 15 22 23 24 16 25 17 27 19 28 29 30 1.3589 1.3587 1.2264 1.2658 1.2659 1.4446 1.3585 1.3619 1.3806 1.3105 1.3704 1.4044 1.0158 1.314 1.3961 1.5189 1.0946 1.0947 1.4196 1.3754 1.0954 1.0945 1.094 1.4153 1.0813 1.3755 1.0809 1.5087 1.0936 1.0936 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 10 10 11 8 12 12 18 6 3 3 4 5 5 5 14 14 20 5 5 6 5 5 7 1 1 11 10 10 10 22 22 23 13 13 16 15 15 17 1 1 9 2 2 7 18 18 18 28 28 29 1 5 5 5 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 17 11 12 12 11 18 26 26 12 4 17 17 14 20 21 20 21 21 6 13 13 7 8 8 11 15 15 22 23 24 23 24 24 16 25 25 17 27 27 9 16 16 7 19 19 28 29 30 29 30 30 106.6255 127.4553 127.1178 105.4269 107.268 126.8558 116.5641 116.5752 107.4852 120.6421 119.6894 119.6685 112.2434 108.752 108.8412 110.855 110.5329 105.3591 110.1222 124.9346 124.9431 122.5124 109.6978 127.7899 122.1761 110.5705 127.2534 110.9124 110.1841 112.099 107.9418 107.4239 108.1266 106.114 126.8406 127.0453 106.1323 127.2374 126.6303 115.5237 110.5577 133.9186 127.7522 120.5465 111.7011 109.7152 109.8493 109.8343 108.9934 109.5324 108.8964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 13 13 11 11 11 12 12 12 10 10 12 12 10 10 11 11 11 8 8 18 18 26 26 12 12 26 26 6 6 3 3 4 4 5 5 5 20 20 20 21 21 21 5 5 6 6 1 1 11 11 13 13 25 25 15 15 27 27 2 2 2 7 7 7 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 13 13 17 17 10 10 10 10 10 10 11 11 11 11 12 12 12 12 8 11 11 12 12 12 12 18 18 18 18 12 12 17 17 17 17 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 11 15 9 16 14 20 21 14 20 21 6 13 6 13 7 8 7 8 12 5 13 5 8 5 8 2 19 2 19 5 7 1 16 1 16 22 23 24 22 23 24 22 23 24 1 15 1 15 16 25 16 25 17 27 17 27 1 9 1 9 28 29 30 28 29 30 179.9547 0.0054 -179.9385 -0.001 -89.9952 33.0316 147.3243 89.961 -147.0122 -32.7195 179.9607 -0.1734 -0.003 179.8629 0.0319 -179.9694 179.9958 -0.0054 -0.0131 0.0098 -179.8561 179.9983 -0.0002 -0.844 179.1574 -0.0038 179.8812 -179.1614 0.7236 0.0114 -179.9899 179.9208 0.0021 -0.1237 179.9576 -62.5538 177.986 57.5205 175.6113 56.1511 -64.3145 59.1655 -60.2947 179.2397 30.2086 -149.851 -149.945 29.9954 -0.0075 -179.9726 -179.9536 0.0813 0.0066 179.9866 179.9715 -0.0484 -0.0035 179.9181 -179.9837 -0.0621 118.0675 -1.7293 -121.4807 -61.827 178.3762 58.6248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 180 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8008 LenP2D= 26291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.25D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 54 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00179 0.00286 0.00371 0.00432 0.00748 0.01330 0.01393 0.01561 0.02024 0.02064 0.02136 0.02233 0.02346 0.02402 0.02566 0.03755 0.03963 0.04416 0.04899 0.05180 0.05312 0.05539 0.05827 0.06630 0.06979 0.09841 0.10380 0.13091 0.15138 0.15571 0.15704 0.15851 0.15981 0.16038 0.16187 0.16324 0.16782 0.19454 0.21202 0.21988 0.22326 0.22912 0.24284 0.24867 0.24960 0.25519 0.25800 0.26166 0.26266 0.28990 0.30841 0.32152 0.33526 0.33894 0.33988 0.34258 0.34332 0.34350 0.34604 0.34936 0.35455 0.35878 0.35907 0.37440 0.39183 0.40126 0.41954 0.42762 0.44252 0.45152 0.45365 0.46094 0.47996 0.49747 0.51076 0.51770 0.52242 0.57360 0.60549 0.62803 0.76310 0.78632 0.91184 RFO step: Lambda=-7.79983929D-09. 1 2 3 0.00084338 0.00000111 0.00000000 0.00000107 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 2.66246 2.65261 2.38509 2.45656 2.44829 2.82058 2.65443 2.62713 2.64294 2.58565 2.65274 2.66067 1.93541 2.57830 2.70190 2.91144 2.07726 2.07940 2.72377 2.64937 2.08732 2.08626 2.08579 2.70206 2.05410 2.63144 2.05364 2.87615 2.08421 2.08633 2.08400 1.84444 2.22577 2.23407 1.81590 1.87002 2.23661 1.95899 2.04544 1.86921 2.18558 2.02639 2.07121 1.94619 1.87843 1.86633 1.92543 1.95465 1.88974 1.92881 2.24438 2.10995 2.24351 1.94078 2.09598 2.09197 1.91510 2.27593 1.94751 1.90298 1.94428 1.88720 1.89821 1.88166 1.87195 2.17647 2.23476 1.85898 2.23432 2.18989 2.04948 1.93430 2.29941 2.13979 2.14363 1.99968 1.89741 1.90378 1.98879 1.86930 1.90425 1.89669 3.12646 0.00358 3.13774 -0.00308 -1.55831 0.55563 2.58276 1.43111 -2.73813 -0.71101 3.00788 -0.14333 -0.01027 3.12171 0.04965 -3.00891 3.06700 0.00845 -0.00289 0.00837 -3.12446 0.83276 -2.39832 -2.62933 0.42277 -0.13993 3.01556 -2.94751 0.20799 -0.00367 -3.07022 3.13532 -0.00723 -0.00492 3.13571 -1.05553 -3.13892 1.06972 3.14133 1.05795 -1.01660 1.03514 -1.04824 -3.12279 0.10523 -3.05949 -3.04686 0.07161 -0.00277 3.14119 -3.12306 0.02090 0.00082 -3.13799 3.13994 0.00112 0.00143 -3.13925 3.14034 -0.00034 0.93821 -1.09456 3.06594 -2.21732 2.03310 -0.08959 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00006 -0.00005 -0.00003 0.00003 -0.00004 0.00003 0.00007 0.00000 0.00004 0.00000 0.00016 0.00016 0.00015 -0.00009 -0.00009 -0.00010 -0.00023 -0.00029 -0.00002 -0.00009 0.00034 0.00023 0.00014 0.00003 0.00001 0.00001 0.00007 -0.00002 0.00010 -0.00007 0.00005 -0.00009 -0.00014 -0.00004 -0.00008 -0.00002 -0.00012 0.00011 0.00017 0.00011 0.00017 -0.00014 -0.00015 -0.00013 -0.00013 -0.00014 -0.00013 -0.00012 -0.00013 -0.00012 -0.00013 -0.00005 -0.00020 -0.00012 0.00000 -0.00001 -0.00008 -0.00009 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00006 -0.00002 -0.00007 0.00183 0.00179 0.00181 0.00188 0.00183 0.00186 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00004 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00004 0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00005 0.00003 0.00001 -0.00004 0.00001 0.00003 -0.00001 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00003 0.00006 -0.00001 -0.00004 0.00009 -0.00008 0.00005 -0.00002 -0.00008 -0.00002 0.00005 0.00001 -0.00014 -0.00016 -0.00011 -0.00027 -0.00029 -0.00025 -0.00005 -0.00001 0.00006 0.00010 0.00001 0.00005 -0.00010 -0.00005 0.00001 -0.00005 -0.00008 0.00013 0.00008 0.00012 0.00007 0.00007 0.00002 0.00009 0.00004 0.00003 0.00007 0.00009 0.00013 0.00012 0.00017 -0.00013 -0.00016 -0.00015 -0.00013 -0.00016 -0.00015 -0.00016 -0.00019 -0.00018 0.00036 0.00029 0.00041 0.00033 0.00001 -0.00002 0.00008 0.00005 0.00000 0.00001 0.00003 0.00005 -0.00001 -0.00005 -0.00002 -0.00006 0.00065 0.00078 0.00077 0.00070 0.00083 0.00082 0.00000 0.00004 -0.00004 0.00001 0.00000 0.00001 0.00002 0.00000 0.00004 0.00001 -0.00001 0.00008 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00004 -0.00002 0.00002 -0.00005 -0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00000 -0.00005 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00007 0.00004 0.00004 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00004 0.00005 -0.00009 0.00006 -0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00009 0.00001 0.00002 0.00000 0.00004 -0.00036 -0.00038 -0.00035 -0.00027 -0.00030 0.00004 0.00001 0.00035 0.00028 0.00004 -0.00003 0.00002 -0.00004 -0.00001 0.00011 0.00019 0.00005 0.00012 -0.00003 -0.00012 0.00005 -0.00004 0.00000 -0.00005 0.00020 0.00030 0.00024 0.00034 -0.00026 -0.00031 -0.00028 -0.00026 -0.00030 -0.00028 -0.00027 -0.00032 -0.00029 0.00024 0.00024 0.00020 0.00021 0.00001 -0.00004 0.00000 -0.00004 0.00000 0.00003 0.00005 0.00008 -0.00001 -0.00010 -0.00004 -0.00013 0.00248 0.00257 0.00258 0.00258 0.00266 0.00268 2.66246 2.65265 2.38505 2.45657 2.44829 2.82060 2.65445 2.62713 2.64298 2.58566 2.65272 2.66075 1.93541 2.57832 2.70192 2.91144 2.07726 2.07940 2.72376 2.64939 2.08732 2.08627 2.08580 2.70205 2.05410 2.63144 2.05364 2.87615 2.08422 2.08632 2.08399 1.84442 2.22579 2.23403 1.81588 1.87005 2.23656 1.95899 2.04547 1.86917 2.18560 2.02637 2.07121 1.94614 1.87846 1.86635 1.92543 1.95465 1.88976 1.92881 2.24438 2.10996 2.24344 1.94082 2.09602 2.09193 1.91512 2.27595 1.94752 1.90300 1.94425 1.88722 1.89821 1.88165 1.87195 2.17645 2.23478 1.85899 2.23433 2.18987 2.04947 1.93430 2.29941 2.13974 2.14363 1.99972 1.89746 1.90369 1.98885 1.86925 1.90426 1.89670 3.12646 0.00356 3.13783 -0.00307 -1.55829 0.55563 2.58280 1.43075 -2.73852 -0.71135 3.00761 -0.14363 -0.01023 3.12172 0.05000 -3.00862 3.06704 0.00842 -0.00287 0.00834 -3.12447 0.83288 -2.39814 -2.62928 0.42289 -0.13996 3.01544 -2.94745 0.20794 -0.00367 -3.07027 3.13552 -0.00693 -0.00468 3.13605 -1.05580 -3.13922 1.06944 3.14107 1.05764 -1.01688 1.03487 -1.04855 -3.12308 0.10546 -3.05925 -3.04666 0.07182 -0.00276 3.14116 -3.12306 0.02086 0.00082 -3.13796 3.13998 0.00120 0.00143 -3.13935 3.14030 -0.00047 0.94069 -1.09199 3.06852 -2.21474 2.03576 -0.08691 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.006053 0.000843 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.715554e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 4 5 5 5 6 6 7 7 7 8 9 10 10 10 11 13 14 14 14 15 15 16 16 18 19 19 19 13 17 18 9 9 10 11 12 8 11 12 18 26 12 17 14 20 21 13 15 22 23 24 16 25 17 27 19 28 29 30 1.4089 1.4037 1.2621 1.3 1.2956 1.4926 1.4047 1.3902 1.3986 1.3683 1.4038 1.408 1.0242 1.3644 1.4298 1.5407 1.0992 1.1004 1.4414 1.402 1.1046 1.104 1.1038 1.4299 1.087 1.3925 1.0867 1.522 1.1029 1.104 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 10 10 11 8 12 12 18 6 3 3 4 5 5 5 14 14 20 5 5 6 5 5 7 1 1 11 10 10 10 22 22 23 13 13 16 15 15 17 1 1 9 2 2 7 18 18 18 28 28 29 1 5 5 5 6 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 17 11 12 12 11 18 26 26 12 4 17 17 14 20 21 20 21 21 6 13 13 7 8 8 11 15 15 22 23 24 23 24 24 16 25 25 17 27 27 9 16 16 7 19 19 28 29 30 29 30 30 105.6785 127.5274 128.0026 104.0432 107.1445 128.1484 112.2421 117.1949 107.0977 125.2246 116.1035 118.6718 111.5082 107.6264 106.9327 110.3192 111.9931 108.2744 110.5127 128.5936 120.8915 128.5437 111.1987 120.0911 119.8608 109.7274 130.401 111.5841 109.0326 111.3993 108.1284 108.7593 107.8113 107.2551 124.7025 128.0423 106.5115 128.017 125.4713 117.4263 110.8271 131.7466 122.6009 122.8208 114.5733 108.7136 109.0786 113.9491 107.1031 109.1054 108.6722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 13 13 11 11 11 12 12 12 10 10 12 12 10 10 11 11 11 8 8 18 18 26 26 12 12 26 26 6 6 3 3 4 4 5 5 5 20 20 20 21 21 21 5 5 6 6 1 1 11 11 13 13 25 25 15 15 27 27 2 2 2 7 7 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 13 13 17 17 10 10 10 10 10 10 11 11 11 11 12 12 12 12 8 11 11 12 12 12 12 18 18 18 18 12 12 17 17 17 17 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 11 15 9 16 14 20 21 14 20 21 6 13 6 13 7 8 7 8 12 5 13 5 8 5 8 2 19 2 19 5 7 1 16 1 16 22 23 24 22 23 24 22 23 24 1 15 1 15 16 25 16 25 17 27 17 27 1 9 1 9 28 29 30 28 29 179.1332 0.2049 179.7795 -0.1767 -89.2847 31.8354 147.9811 81.9965 -156.8834 -40.7377 172.339 -8.212 -0.5884 178.8606 2.8447 -172.3976 175.7263 0.484 -0.1656 0.4798 -179.0183 47.7139 -137.4137 -150.6494 24.223 -8.0174 172.7791 -168.8797 11.9168 -0.2103 -175.9104 179.6409 -0.4141 -0.2819 179.6631 -60.4777 -179.8466 61.2905 179.9848 60.6159 -58.247 59.3094 -60.0595 -178.9225 6.0289 -175.2959 -174.5725 4.1027 -0.1588 179.9771 -178.9382 1.1977 0.047 -179.7938 179.9051 0.0644 0.0822 -179.8656 179.9281 -0.0197 53.7554 -62.7136 175.6656 -127.0431 116.4879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.13809999999984 AuxInfo=1/0/N:14,19,10,15,16,18,13,17,11,12,7,6,8,5,9,2,3,4,1/E:(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,16.1,17.1,18.1/rA:30OO1O1O1NN2NN2NCC3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s6;s3s4;s5;s5s6;s5s7s8;s1s11;s10;s13;s15;s1s9s16;s2s7;s18;s10;s10;s14;s14;s14;s15;s7;s16;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.204453 0.000000 3.494707 10.697723 0.000000 2.611176 9.422899 2.199533 0.000000 2.980342 4.335269 6.443727 5.193790 0.000000 3.604119 4.353105 6.861978 6.173318 2.188130 0.000000 5.341314 2.363337 8.790331 7.342833 2.395602 3.515159 0.000000 4.558263 2.975926 7.980103 7.021146 2.188084 1.380639 2.410644 0.000000 2.330196 9.517629 1.265763 1.265888 5.251657 5.845013 7.569277 6.878468 0.000000 2.956634 5.253938 6.108418 4.556993 1.444556 3.588280 2.970184 3.587620 4.884326 0.000000 2.432330 4.968410 5.830863 4.981935 1.358548 1.310463 3.482527 2.167397 4.740438 2.513832 0.000000 4.258156 2.979907 7.747022 6.508061 1.361909 2.173218 1.370363 1.313987 6.564079 2.513158 2.164439 0.000000 1.358884 6.387973 4.481712 3.951549 2.463645 2.421463 4.802422 3.546624 3.475843 3.049994 1.419565 3.543072 0.000000 3.196126 5.851640 6.046474 4.144761 2.460675 4.385199 3.630978 4.384379 4.789823 1.518894 3.352214 3.350692 3.706234 0.000000 2.247582 7.302664 4.298521 4.464457 3.705285 3.054800 5.948971 4.362175 3.617501 4.341081 2.504126 4.635304 1.375385 5.057182 0.000000 2.247368 8.560414 2.979112 3.637652 4.651103 4.369624 7.013876 5.647563 2.550518 4.937519 3.619702 5.760338 2.230560 5.427126 1.415326 0.000000 1.358705 8.457427 2.302548 2.302411 4.270873 4.571119 6.657295 5.691270 1.396090 4.221968 3.540503 5.528344 2.179258 4.439521 2.230930 1.375514 0.000000 6.667841 1.226374 10.142862 8.715095 3.719459 4.349529 1.404413 3.019109 8.927378 4.371946 4.638339 2.481729 6.024776 4.934386 7.083994 8.239628 7.972820 0.000000 7.687243 2.379225 11.085030 9.482987 4.784800 5.771447 2.411500 4.484757 9.845154 5.063718 5.888206 3.740717 7.212795 5.464352 8.348954 9.420060 9.018380 1.508660 0.000000 2.481149 6.149529 5.332317 3.952419 2.074047 3.918893 3.924433 4.213293 4.172260 1.094648 2.690983 3.316278 2.750757 2.165436 3.882116 4.284635 3.553842 5.318026 6.027374 0.000000 3.997153 5.009154 7.025674 5.451625 2.075226 4.214887 2.674340 3.918127 5.829829 1.094722 3.317285 2.687687 4.004977 2.161450 5.225848 5.874506 5.208473 3.990347 4.437589 1.741112 0.000000 4.089025 5.273287 7.031312 5.110679 2.758428 4.564422 3.198846 4.280190 5.772500 2.166704 3.777973 3.214630 4.413691 1.095375 5.787722 6.294394 5.376569 4.337371 4.753580 3.077115 2.506861 0.000000 3.724762 6.715398 6.076712 4.028625 3.399738 5.406015 4.428602 5.414247 4.876108 2.156861 4.297570 4.313437 4.464417 1.094462 5.750994 5.924354 4.800914 5.702996 6.017265 2.481499 2.502630 1.770961 0.000000 2.587829 6.349554 5.320767 3.450941 2.737986 4.248313 4.294026 4.516957 4.069731 2.180398 3.203045 3.735382 3.278315 1.093999 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5.896313 8.854379 2.500217 10.593687 0.000000 8.674135 2.503628 12.104888 10.533569 5.742280 6.484383 3.346755 5.135008 10.868759 6.124944 6.757576 4.593208 8.123187 6.521317 9.206916 10.337208 10.000078 2.142997 1.093601 7.083178 5.513961 5.770929 7.091996 7.288222 9.308799 3.539360 11.362038 1.780523 0.000000 7.736926 3.094197 11.051445 9.464821 4.869105 6.068423 2.668094 4.863072 9.830774 4.956743 6.045365 3.987262 7.301491 5.523039 8.417868 9.447176 9.034792 2.142877 1.093693 5.813140 4.146172 4.957908 5.946094 6.436263 8.619557 2.468528 10.470173 1.786554 1.779561 0.000000 1.0516097 0.1738604 0.1521194 -14.09791 -14.07955 -14.03556 -14.02575 -10.03518 -10.03109 -10.02610 -10.01740 -9.99573 -9.98342 -9.96245 -9.94935 -9.91778 -9.91728 -1.14994 -1.11007 -1.04800 -0.99155 -0.97126 -0.91769 -0.89586 -0.81467 -0.80142 -0.77724 -0.74457 -0.71069 -0.69194 -0.64097 -0.63440 -0.60807 -0.59641 -0.55696 -0.54942 -0.53405 -0.52329 -0.50957 -0.49414 -0.48129 -0.46059 -0.45242 -0.44879 -0.44625 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2.700163 7.311525 2.304614 0.000000 3.024064 3.213894 6.603275 5.315260 0.000000 3.718066 4.969997 6.980811 6.408948 2.278640 0.000000 5.536128 2.343123 9.109726 7.678283 2.517006 3.556469 0.000000 4.682602 4.170462 8.140633 7.279296 2.272883 1.398586 2.398464 0.000000 2.421471 7.778815 1.299956 1.295579 5.399194 6.024733 7.886340 7.085337 0.000000 2.981083 3.035376 6.305824 4.587376 1.492589 3.721950 3.185362 3.717753 5.017697 0.000000 2.466726 4.499878 5.925707 5.114314 1.404664 1.368267 3.582782 2.226300 4.860185 2.599064 0.000000 4.342133 2.959249 7.921746 6.703943 1.390217 2.222520 1.403767 1.364378 6.748176 2.591466 2.203062 0.000000 1.408913 5.586495 4.554578 4.081206 2.564464 2.444327 4.969182 3.602046 3.586352 3.217727 1.441356 3.619609 0.000000 3.540367 3.987029 6.551816 4.747634 2.507527 4.453287 3.738776 4.421971 5.291032 1.540667 3.426626 3.362335 3.920663 0.000000 2.298717 6.887566 4.286365 4.549975 3.884622 3.055429 6.156442 4.416831 3.675531 4.618582 2.581188 4.762301 1.401989 5.244858 0.000000 2.302037 7.711406 2.931757 3.688537 4.815846 4.417907 7.249313 5.735312 2.575781 5.185022 3.699450 5.895248 2.280213 5.693607 1.429870 0.000000 1.403701 7.074948 2.317274 2.345280 4.387163 4.678625 6.901965 5.823857 1.429783 4.363233 3.612030 5.656772 2.241498 4.800620 2.261712 1.392497 0.000000 6.132464 1.262133 9.615309 7.972627 3.262831 4.710137 1.407965 3.645724 8.352629 3.433554 4.516191 2.528763 5.792492 4.103313 7.059569 8.032965 7.521366 0.000000 7.612630 2.447817 11.091833 9.385799 4.713299 5.979390 2.465990 4.758634 9.819233 4.835412 5.938397 3.823978 7.257501 5.249601 8.506618 9.515167 9.008808 1.521991 0.000000 2.265121 3.745108 5.371070 3.622458 2.104707 4.049149 4.170977 4.354277 4.082474 1.099239 2.746588 3.405655 2.874403 2.181320 4.204224 4.526787 3.557344 4.355587 5.794334 0.000000 3.930519 2.086965 7.152993 5.322394 2.096505 4.344955 2.941955 4.058484 5.862901 1.100372 3.385205 2.772062 4.141029 2.203234 5.528715 6.121027 5.286886 2.737048 4.098465 1.782614 0.000000 4.469372 3.853501 7.582385 5.839073 2.792642 4.586610 3.233435 4.262461 6.337151 2.201306 3.831121 3.186595 4.601936 1.104561 5.907075 6.520594 5.754216 3.660880 4.594320 3.107735 2.567385 0.000000 4.039377 4.347651 6.637146 4.601994 3.450859 5.497940 4.558850 5.472297 5.387376 2.168370 4.388341 4.338513 4.705209 1.104004 6.007936 6.254285 5.182734 4.646719 5.687785 2.511063 2.533025 1.788221 0.000000 3.091423 4.947678 5.913819 4.330386 2.795820 4.303806 4.388725 4.546144 4.721286 2.198374 3.273221 3.753231 3.492839 1.103754 4.676803 5.037826 4.203589 4.991326 6.162473 2.531761 3.121220 1.795127 1.783975 0.000000 3.340618 7.328978 5.199216 5.631151 4.359769 2.932206 6.366772 4.324676 4.711574 5.337795 2.962120 4.967675 2.209592 5.986523 1.086981 2.267517 3.320909 7.376187 8.765360 5.062138 6.197088 6.515945 6.842793 5.435670 0.000000 6.291701 3.224068 9.867569 8.526602 3.307747 3.846559 1.024173 2.525717 8.671771 4.102098 4.168671 2.026794 5.593531 4.456917 6.677878 7.856426 7.623294 2.085508 2.563814 5.104459 3.937294 3.789062 5.315232 5.002351 6.757987 0.000000 3.344916 8.775083 2.845281 4.238574 5.890417 5.321239 8.301052 6.680103 2.980672 6.264631 4.730174 6.932531 3.338223 6.733998 2.267068 1.086737 2.208244 9.102550 10.584374 5.574744 7.194802 7.564818 7.257843 6.028423 2.769031 8.879356 0.000000 8.229874 2.731183 11.676333 9.989477 5.372641 6.547063 3.224994 5.326330 10.416209 5.522484 6.550397 4.482214 7.854586 6.127675 9.068164 10.086087 9.605063 2.147095 1.102917 6.385144 4.686361 5.573803 6.526326 7.064917 9.293667 3.338454 11.141246 0.000000 7.917564 2.790742 11.295883 9.441537 5.172486 6.696580 3.164305 5.553965 10.002822 4.996318 6.491715 4.483622 7.733832 5.187110 9.047867 9.955136 9.318820 2.152636 1.104038 5.953516 4.203261 4.486692 5.435872 6.167509 9.405085 3.339583 11.038265 1.775257 0.000000 8.031892 3.363778 11.572183 9.965039 5.046349 5.988299 2.571671 4.667258 10.316909 5.378568 6.152459 3.959284 7.538685 5.646616 8.720856 9.818250 9.418831 2.212532 1.102806 6.400612 4.809609 4.855351 6.200193 6.446541 8.877251 2.218418 10.872183 1.796891 1.792953 0.000000 0.8387946 0.1853070 0.1593277 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= 204 204 204 204 204 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8032 LenP2D= 26236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.37D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 207 207 207 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -960.469641844831 -960.519375637924 -0.049733793094 -958.087588454487 2.431787183437 -960.687340376333 -2.599751921845 -960.790804368331 -0.103463991998 -960.706636983558 0.084167384773 -960.933796758426 -0.227159774868 -960.976723157932 -0.042926399506 -960.981087363444 -0.004364205512 -960.982714095902 -0.001626732458 -960.982763930762 -0.000049834860 -960.982775235911 -0.000011305149 -960.982907559217 -0.000132323306 -960.982882277555 0.000025281662 -960.982910317930 -0.000028040375 -960.982911193173 -0.000000875243 -960.982911679096 -0.000000485923 -960.982911726375 -0.000000047280 -960.982911737975 -0.000000011600 -960.982911738836 -0.000000000861 -960.982911739000 -0.000000000163 -960.982911738978 0.000000000022 -960.982911739 22 9.585312721948e+02 -5.082615280979e+03 1.744613540271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.43759655e-01 1.70057578e+00 -1.47940039e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.017111517 0.033403576 0.007955205 -0.000955036 -0.037718022 0.012004227 0.036798675 -0.026302437 -0.007967293 -0.025960405 0.036186092 0.009343786 0.001833821 0.031969853 -0.013298441 -0.008883971 -0.047235351 0.014547895 -0.001872333 0.004736859 -0.001322971 -0.027296838 -0.044318676 0.015191796 0.009608195 0.008775831 0.000744962 0.006544826 0.009316587 -0.005953657 0.033375754 0.018154997 -0.002266782 -0.009936455 0.014831322 -0.002336208 -0.020137132 -0.023465673 -0.005064759 -0.000417445 0.006792242 0.005596106 0.009726268 -0.018101496 -0.002828442 0.015947256 -0.013356372 -0.002866098 0.013470123 -0.006824568 -0.002066876 -0.011156389 0.024335415 -0.007271315 -0.000955030 0.005896215 -0.002164830 0.004710961 -0.000076332 -0.001772684 -0.005768358 0.003116215 -0.005754416 -0.005763074 0.001848180 0.003813800 0.002740876 0.005220966 -0.001456764 0.004975558 -0.001982548 0.000689321 -0.003095628 -0.002351626 -0.000338845 -0.001314847 0.004992979 -0.001279790 0.004233036 -0.000828038 -0.000516433 -0.000439410 0.008796568 0.002914334 -0.002043487 -0.001688669 0.000808726 -0.000857992 0.005875912 -0.007083554 0.047235351 0.014701593 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -961.022158325581 -961.022187058172 -0.000028732591 -961.022162719855 0.000024338317 -961.022161418885 0.000001300970 -961.022162970155 -0.000001551271 -961.022162916329 0.000000053827 -961.022163132770 -0.000000216442 -961.022163145015 -0.000000012245 -961.022163145483 -0.000000000468 -961.022163145563 -0.000000000080 -961.022163145554 0.000000000009 -961.022163146 11 9.569348098549e+02 -5.049091064693e+03 1.729218016958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 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 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 -18.882091 -18.802652 -18.801121 -18.773568 -14.220701 -14.103914 -14.082628 -14.046157 -14.043334 -10.046011 -10.033672 -10.032016 -10.021944 -10.006169 -9.962812 -9.955901 -9.952096 -9.932225 -9.909539 -1.115282 -1.072397 -1.018129 -0.987712 -0.955384 -0.899406 -0.881224 -0.794152 -0.788292 -0.757569 -0.720524 -0.708829 -0.676585 -0.621151 -0.616509 -0.603694 -0.581963 -0.554034 -0.536804 -0.512968 -0.506826 -0.488019 -0.485321 -0.469227 -0.452818 -0.447801 -0.445391 -0.433327 -0.423781 -0.417847 -0.412012 -0.411004 -0.392785 -0.380445 -0.376717 -0.372618 -0.361640 -0.350175 -0.331488 -0.311334 -0.297839 -0.289580 -0.282744 -0.269971 -0.266956 -0.260642 -0.242558 -0.241785 -0.233229 -0.222521 -0.147542 -0.089942 -0.073747 -0.026963 -0.020526 0.011176 0.026093 0.031443 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1.522687 1.565984 1.649268 1.728234 1.743242 22.276427 22.375379 22.394335 22.429598 22.506643 22.524265 22.578128 22.609562 22.637266 22.692159 31.329455 31.401205 31.443944 31.506576 31.534535 41.448147 41.479160 41.510913 41.543843 29.115145 29.117103 29.117250 29.117181 22.046922 22.044986 22.044733 22.046937 22.047054 15.958933 15.954776 15.955190 15.954781 15.952767 15.954807 15.957703 15.954262 15.955026 15.957061 2.446312 2.519825 1.842235 2.460499 2.803485 2.155343 2.100340 1.941161 1.934152 2.020767 1.584906 1.579731 2.044262 1.682347 1.679257 1.657824 1.804526 2.004314 1.547262 1.628117 1.998259 1.883199 1.769197 1.641286 1.375864 1.761870 2.203204 1.401145 1.509386 1.221620 1.462544 1.580133 1.427213 1.893609 1.489232 1.885473 1.348286 1.288115 1.274137 1.674494 1.575090 1.793427 1.785345 1.865902 2.395013 2.417346 2.425329 2.485336 2.165567 1.781503 2.426930 2.067270 2.113373 2.135572 2.076252 2.368028 2.031929 1.781181 2.850927 1.756362 2.539095 1.552872 1.444463 1.445345 1.529571 1.971460 1.629946 1.308496 1.776918 1.912799 1.287303 1.533500 1.180427 1.167591 1.997853 1.515857 1.449657 2.230434 2.198066 1.917922 1.803022 1.471825 1.280822 1.542272 1.338830 1.430144 1.645589 1.466018 2.009534 1.979242 1.579909 1.815392 1.791426 1.706938 1.924933 1.995042 1.898783 1.584970 2.199417 1.987182 2.410059 2.192533 2.025757 2.081540 2.102956 2.221498 1.806181 2.502467 1.849377 2.211623 2.439162 2.514495 3.195280 2.483606 2.696139 2.411131 2.249091 2.167601 2.378959 2.116226 2.180535 2.076227 2.120315 2.839990 2.164947 2.127869 2.175876 2.566777 2.160532 2.304314 2.335976 2.391767 2.544248 2.521214 2.455965 2.541685 2.578070 2.778402 2.351661 2.611789 2.564360 2.668829 2.712401 2.615659 2.707877 2.760281 2.888623 2.869944 2.920776 2.735384 2.883748 2.698233 2.572113 2.913377 2.795927 2.814004 2.636090 2.762119 2.895558 2.864181 2.815544 2.603503 2.754592 3.708980 3.569239 3.221226 3.245308 3.704073 4.135678 4.142396 4.920134 5.055424 5.352172 5.430043 57.406624 57.404240 57.406307 57.402384 57.408634 57.405527 57.386641 57.380884 57.393272 57.387179 80.066892 80.082488 80.069840 80.080268 80.048616 105.851652 105.842578 105.846621 105.839264 9.569348098549D+02 PT13683.300S 2017-05-13T12:16:49.000+02:00 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 O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H -0.208757 -0.150282 -0.206829 -0.211568 -0.226350 -0.056807 -0.402333 -0.057780 0.056350 -0.394463 0.094128 0.265700 0.284036 -0.648822 -0.325227 -0.332291 0.268088 0.207022 -0.818891 0.258883 0.204304 0.207797 0.240046 0.272482 0.301600 0.331123 0.297296 0.238252 0.278733 0.234558 0.00000 -14.10391 -14.08263 -14.04616 -14.04333 -10.04601 -10.03367 -10.03202 -10.02194 -10.00617 -9.96281 -9.95590 -9.95210 -9.93223 -9.90954 -1.11528 -1.07240 -1.01813 -0.98771 -0.95538 -0.89941 -0.88122 -0.79415 -0.78829 -0.75757 -0.72052 -0.70883 -0.67659 -0.62115 -0.61651 -0.60369 -0.58196 -0.55403 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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 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 -18.88209 -18.80265 -18.80112 -18.77357 -14.22070 -14.10391 -14.08263 -14.04616 -14.04333 -10.04601 -10.03367 -10.03202 -10.02194 -10.00617 -9.96281 -9.95590 -9.95210 -9.93223 -9.90954 -1.11528 -1.07240 -1.01813 -0.98771 -0.95538 -0.89941 -0.88122 -0.79415 -0.78829 -0.75757 -0.72052 -0.70883 -0.67659 -0.62115 -0.61651 -0.60369 -0.58196 -0.55403 -0.53680 -0.51297 -0.50683 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-0.000006331 0.000008647 -0.000043061 -0.000004751 -0.000021485 0.000003493 0.000001565 0.000006788 0.000001692 0.000000376 0.000000967 0.000003575 -0.000001682 -0.000002791 0.000003577 0.000003672 0.000000644 0.000005327 0.000000839 -0.000005107 0.000004682 -0.000002046 -0.000001739 -0.000002564 0.000001789 -0.000006810 0.000001283 0.000000669 -0.000000445 -0.000005130 0.000005086 0.000010179 -0.000001480 -0.000000627 0.000006684 -0.000000723 -0.000001229 0.000008708 -0.000001955 254.13809999999984 AuxInfo=1/0/N:14,19,10,15,16,18,13,17,11,12,7,6,8,5,9,2,3,4,1/E:(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,16.1,17.1,18.1/rA:30OO1O1O1NN2NN2NCC3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s6;s3s4;s5;s5s6;s5s7s8;s1s11;s10;s13;s15;s1s9s16;s2s7;s18;s10;s10;s14;s14;s14;s15;s7;s16;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000047078 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H11N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.13809999999984 0 1 AuxInfo=1/0/N:14,19,10,15,16,18,13,17,11,12,7,6,8,5,9,2,3,4,1/E:(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,16.1,17.1,18.1/rA:30OO1O1O1NN2NN2NCC3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s6;s3s4;s5;s5s6;s5s7s8;s1s11;s10;s13;s15;s1s9s16;s2s7;s18;s10;s10;s14;s14;s14;s15;s7;s16;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27049.inp" -scrdir="/scratch/" chk=000047078-Freq.chk nprocshared=8 mem=31GB #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 000047078 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 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 0.000039 0.159442 0.031370 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.880496e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1401.9161109602 212 500 212 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 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 0 254.13809999999984 AuxInfo=1/0/N:14,19,10,15,16,18,13,17,11,12,7,6,8,5,9,2,3,4,1/E:(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,16.1,17.1,18.1/rA:30OO1O1O1NN2NN2NCC3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s6;s3s4;s5;s5s6;s5s7s8;s1s11;s10;s13;s15;s1s9s16;s2s7;s18;s10;s10;s14;s14;s14;s15;s7;s16;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.719845 0.000000 3.582941 9.041641 0.000000 2.700162 7.311525 2.304613 0.000000 3.024065 3.213894 6.603275 5.315260 0.000000 3.718066 4.969996 6.980811 6.408948 2.278640 0.000000 5.536128 2.343123 9.109725 7.678283 2.517005 3.556469 0.000000 4.682602 4.170462 8.140633 7.279296 2.272883 1.398586 2.398464 0.000000 2.421471 7.778815 1.299956 1.295579 5.399195 6.024733 7.886340 7.085337 0.000000 2.981083 3.035376 6.305824 4.587376 1.492590 3.721950 3.185362 3.717753 5.017696 0.000000 2.466726 4.499878 5.925707 5.114313 1.404664 1.368268 3.582782 2.226300 4.860185 2.599064 0.000000 4.342133 2.959249 7.921745 6.703943 1.390217 2.222520 1.403767 1.364378 6.748176 2.591466 2.203062 0.000000 1.408913 5.586495 4.554577 4.081206 2.564464 2.444327 4.969182 3.602046 3.586352 3.217727 1.441356 3.619609 0.000000 3.540368 3.987028 6.551816 4.747634 2.507527 4.453287 3.738775 4.421971 5.291033 1.540666 3.426626 3.362334 3.920662 0.000000 2.298718 6.887566 4.286365 4.549975 3.884622 3.055429 6.156442 4.416831 3.675531 4.618582 2.581188 4.762301 1.401988 5.244858 0.000000 2.302036 7.711405 2.931756 3.688537 4.815846 4.417907 7.249312 5.735312 2.575781 5.185021 3.699450 5.895247 2.280212 5.693606 1.429870 0.000000 1.403700 7.074948 2.317274 2.345280 4.387163 4.678625 6.901964 5.823857 1.429783 4.363232 3.612030 5.656771 2.241497 4.800620 2.261712 1.392497 0.000000 6.132464 1.262133 9.615309 7.972627 3.262831 4.710137 1.407965 3.645724 8.352629 3.433554 4.516191 2.528763 5.792493 4.103313 7.059569 8.032964 7.521365 0.000000 7.612631 2.447817 11.091833 9.385800 4.713299 5.979390 2.465991 4.758634 9.819234 4.835413 5.938397 3.823979 7.257501 5.249601 8.506619 9.515167 9.008808 1.521991 0.000000 2.265121 3.745107 5.371070 3.622459 2.104707 4.049149 4.170976 4.354277 4.082474 1.099239 2.746588 3.405654 2.874403 2.181320 4.204224 4.526787 3.557343 4.355587 5.794334 0.000000 3.930519 2.086964 7.152993 5.322395 2.096505 4.344955 2.941954 4.058484 5.862902 1.100372 3.385204 2.772061 4.141029 2.203234 5.528715 6.121026 5.286886 2.737048 4.098465 1.782614 0.000000 4.469372 3.853501 7.582385 5.839074 2.792642 4.586610 3.233435 4.262461 6.337151 2.201307 3.831121 3.186594 4.601936 1.104561 5.907075 6.520594 5.754216 3.660880 4.594320 3.107735 2.567385 0.000000 4.039377 4.347651 6.637147 4.601994 3.450859 5.497940 4.558850 5.472298 5.387377 2.168370 4.388341 4.338513 4.705209 1.104004 6.007936 6.254284 5.182734 4.646719 5.687786 2.511064 2.533025 1.788221 0.000000 3.091424 4.947678 5.913819 4.330387 2.795821 4.303806 4.388725 4.546144 4.721287 2.198374 3.273221 3.753231 3.492840 1.103755 4.676804 5.037826 4.203589 4.991326 6.162473 2.531762 3.121220 1.795126 1.783975 0.000000 3.340618 7.328978 5.199216 5.631151 4.359769 2.932206 6.366773 4.324676 4.711574 5.337795 2.962120 4.967675 2.209592 5.986524 1.086981 2.267517 3.320909 7.376188 8.765361 5.062138 6.197088 6.515946 6.842794 5.435671 0.000000 6.291701 3.224068 9.867568 8.526602 3.307747 3.846558 1.024173 2.525717 8.671771 4.102099 4.168671 2.026794 5.593532 4.456917 6.677877 7.856425 7.623294 2.085507 2.563815 5.104458 3.937294 3.789063 5.315233 5.002351 6.757988 0.000000 3.344916 8.775083 2.845281 4.238574 5.890417 5.321239 8.301053 6.680104 2.980672 6.264631 4.730174 6.932531 3.338223 6.733998 2.267069 1.086738 2.208245 9.102551 10.584374 5.574744 7.194802 7.564818 7.257844 6.028424 2.769031 8.879357 0.000000 8.229874 2.731184 11.676333 9.989478 5.372641 6.547063 3.224994 5.326331 10.416210 5.522485 6.550398 4.482215 7.854587 6.127675 9.068164 10.086087 9.605063 2.147095 1.102917 6.385144 4.686361 5.573803 6.526327 7.064917 9.293668 3.338454 11.141247 0.000000 7.917564 2.790741 11.295883 9.441537 5.172486 6.696579 3.164305 5.553965 10.002822 4.996318 6.491715 4.483622 7.733832 5.187109 9.047866 9.955135 9.318819 2.152636 1.104038 5.953515 4.203260 4.486692 5.435872 6.167508 9.405086 3.339583 11.038265 1.775257 0.000000 8.031892 3.363778 11.572183 9.965040 5.046348 5.988300 2.571671 4.667258 10.316909 5.378568 6.152459 3.959284 7.538685 5.646616 8.720856 9.818249 9.418830 2.212531 1.102806 6.400612 4.809609 4.855352 6.200193 6.446540 8.877252 2.218418 10.872183 1.796890 1.792953 0.000000 C10H11N5O4 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 0 254.13809999999984 AuxInfo=1/0/N:14,19,10,15,16,18,13,17,11,12,7,6,8,5,9,2,3,4,1/E:(17,18)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,16.1,17.1,18.1/rA:30OO1O1O1NN2NN2NCC3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;;;;s6;s3s4;s5;s5s6;s5s7s8;s1s11;s10;s13;s15;s1s9s16;s2s7;s18;s10;s10;s14;s14;s14;s15;s7;s16;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8387947 0.1853070 0.1593277 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= 9316 NPrTT= 48637 LenC2= 8032 LenP2D= 26236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.37D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -960.528429887517 -960.557943552888 -0.029513665370 -958.096034185625 2.461909367263 -960.600801538958 -2.504767353334 -960.435135674614 0.165665864344 -960.983289103229 -0.548153428615 -960.988873195415 -0.005584092187 -961.017531684481 -0.028658489066 -961.021745051004 -0.004213366523 -961.022077962897 -0.000332911893 -961.022145668838 -0.000067705941 -961.022154295454 -0.000008626616 -961.022157398842 -0.000003103388 -961.022140426422 0.000016972419 -961.022128261265 0.000012165158 -961.022142059131 -0.000013797866 -961.022142275217 -0.000000216086 -961.022142644849 -0.000000369632 -961.022142711496 -0.000000066647 -961.022142721217 -0.000000009721 -961.022142721647 -0.000000000431 -961.022142721775 -0.000000000127 -961.022142721756 0.000000000018 -961.022142722 23 9.569348885765e+02 -5.049090998874e+03 1.729217856615e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882781. IVT= 156758 IEndB= 156758 NGot= 4160749568 MDV= 3905698480 LenX= 3905698480 LenY= 3905653095 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 4160749052 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735109. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.06D-14 1.08D-09 XBig12= 1.41D+03 3.19D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.06D-14 1.08D-09 XBig12= 9.92D+02 1.27D+01. 90 vectors produced by pass 2 Test12= 1.06D-14 1.08D-09 XBig12= 2.54D+00 1.43D-01. 90 vectors produced by pass 3 Test12= 1.06D-14 1.08D-09 XBig12= 2.54D-03 6.63D-03. 76 vectors produced by pass 4 Test12= 1.06D-14 1.08D-09 XBig12= 6.41D-07 8.19D-05. 18 vectors produced by pass 5 Test12= 1.06D-14 1.08D-09 XBig12= 6.71D-11 1.54D-06. 2 vectors produced by pass 6 Test12= 1.06D-14 1.08D-09 XBig12= 1.56D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 456 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.927 12.865 172.794 5.877 4.340 85.611 662.096 80.921 440.484 25.515 27.718 146.460 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1446.400S 2017-05-13T12:19:59.000+02:00 -18.88209 -18.80264 -18.80112 -18.77357 -14.22070 -14.10393 -14.08263 -14.04616 -14.04333 -10.04601 -10.03367 -10.03203 -10.02194 -10.00616 -9.96281 -9.95591 -9.95210 -9.93223 -9.90955 -1.11528 -1.07240 -1.01813 -0.98771 -0.95538 -0.89941 -0.88123 -0.79415 -0.78829 -0.75757 -0.72053 -0.70883 -0.67659 -0.62115 -0.61651 -0.60370 -0.58196 -0.55404 -0.53680 -0.51297 -0.50683 -0.48802 -0.48532 -0.46923 -0.45282 -0.44780 -0.44539 -0.43333 -0.42379 -0.41785 -0.41201 -0.41100 -0.39278 -0.38045 -0.37672 -0.37262 -0.36164 -0.35018 -0.33149 -0.31133 -0.29784 -0.28958 -0.28275 -0.26997 -0.26696 -0.26064 -0.24256 -0.24179 -0.23323 -0.22252 -0.14754 -0.08994 -0.07375 -0.02697 -0.02052 0.01118 0.02609 0.03144 0.06540 0.06979 0.07557 0.08256 0.08927 0.09194 0.10763 0.10815 0.11162 0.12195 0.12717 0.13146 0.13819 0.14425 0.14660 0.14928 0.16186 0.17007 0.17992 0.19269 0.20425 0.20833 0.21538 0.21776 0.21982 0.22595 0.23840 0.24600 0.24640 0.25643 0.26410 0.27853 0.28903 0.29379 0.29508 0.30270 0.30981 0.31543 0.32854 0.33192 0.33973 0.34808 0.35397 0.36814 0.38327 0.39044 0.39501 0.40260 0.40358 0.42084 0.42770 0.44009 0.45109 0.45889 0.47296 0.47962 0.50616 0.51216 0.52531 0.53168 0.53508 0.55062 0.55939 0.56643 0.57943 0.58434 0.60364 0.61768 0.62795 0.64145 0.66045 0.67181 0.67732 0.72660 0.73588 0.74423 0.74945 0.76043 0.77184 0.78227 0.79612 0.81718 0.83821 0.84529 0.84959 0.87921 0.88579 0.89835 0.91103 0.93942 0.95579 0.95902 0.98785 1.00558 1.03752 1.05425 1.06194 1.07589 1.08441 1.09207 1.11980 1.15190 1.15375 1.19167 1.22568 1.26495 1.31905 1.34072 1.37355 1.40893 1.48954 1.52267 1.56602 1.64921 1.72823 1.74325 22.27643 22.37538 22.39433 22.42959 22.50664 22.52426 22.57812 22.60955 22.63727 22.69216 31.32945 31.40120 31.44394 31.50657 31.53453 41.44815 41.47916 41.51091 41.54385 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 O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H -0.247250 -0.241332 -0.214187 -0.208998 -0.201156 -0.103710 -0.403877 -0.129701 0.049613 -0.388414 0.141416 0.218445 0.295473 -0.651978 -0.307845 -0.309980 0.285997 0.236476 -0.765447 0.269750 0.297742 0.218859 0.239587 0.232894 0.298736 0.339991 0.295552 0.267538 0.262493 0.223314 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 O O O O N N N N N C C C C C C C C C C -0.247250 -0.241332 -0.214187 -0.208998 -0.201156 -0.103710 -0.063886 -0.129701 0.049613 0.179079 0.141416 0.218445 0.295473 0.039362 -0.009109 -0.014428 0.285997 0.236476 -0.012102 0.00000 2.23228048e+00 3.59296844e-01 8.94589896e-01 3.16927192e+02 1.28647392e+01 1.72794487e+02 5.87727787e+00 4.34024032e+00 8.56105984e+01 -6.5864 -3.3224 -0.0009 -0.0007 -0.0006 3.1214 18.7724 22.8860 29.6926 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7466 22.7797 29.6544 36.2555 52.9103 65.3576 79.2764 115.7374 125.7276 149.9335 179.0242 199.1258 213.4934 261.7713 264.5959 307.5023 341.8697 365.1540 369.0553 431.7111 462.7209 499.4643 551.7390 559.2371 568.4974 587.3008 632.0695 632.9621 649.1316 675.0519 683.4505 717.3162 732.8498 789.0458 818.1495 827.3696 886.5500 912.4598 916.3868 930.0661 958.2469 970.8145 996.8530 1018.1889 1041.5681 1058.2671 1071.9839 1087.5661 1131.9298 1173.5182 1179.4533 1196.9486 1222.7368 1255.8205 1262.9479 1304.4870 1330.4677 1341.1420 1360.6966 1377.7339 1392.0496 1393.6270 1402.2162 1448.6697 1466.7395 1469.4331 1475.8555 1482.3433 1495.1046 1519.1345 1525.8179 1604.8205 1635.8318 2992.8996 3002.3168 3059.0006 3087.7280 3098.5428 3099.4568 3110.6057 3129.7383 3244.1633 3261.1111 3522.4418 3.8268 1.3565 2.3511 5.0632 4.0793 8.0707 6.7639 5.8115 6.0466 5.8690 5.7591 1.0922 7.4346 5.4036 6.5573 3.6889 3.2660 7.4050 5.2672 4.1330 7.6275 4.8191 5.3165 5.7834 4.8392 2.8230 1.9466 3.7418 3.7409 9.9463 6.8489 6.7071 12.7085 1.8375 2.0067 1.3094 8.0687 1.3766 8.0321 5.6239 4.3858 2.4533 1.6826 1.3212 1.6456 5.4346 3.5729 2.1949 6.2165 3.1130 3.7602 1.8303 3.1991 4.1897 7.2694 1.8759 2.3775 6.5114 2.0589 2.7930 1.2160 1.2196 5.0144 1.0466 1.1640 1.0512 1.1081 1.5019 2.1082 4.7536 2.1741 8.3746 6.0453 1.0358 1.0363 1.0639 1.1011 1.0977 1.0982 1.1009 1.1043 1.0951 1.1048 1.0762 0.0008 0.0004 0.0012 0.0039 0.0067 0.0203 0.0250 0.0459 0.0563 0.0777 0.1088 0.0255 0.1997 0.2182 0.2705 0.2055 0.2249 0.5817 0.4227 0.4538 0.9622 0.7083 0.9535 1.0657 0.9215 0.5737 0.4582 0.8833 0.9287 2.6705 1.8849 2.0333 4.0214 0.6740 0.7914 0.5281 3.7365 0.6753 3.9741 2.8663 2.3727 1.3623 0.9851 0.8070 1.0518 3.5860 2.4191 1.5296 4.6928 2.5259 3.0820 1.5450 2.8180 3.8930 6.8316 1.8808 2.4795 6.9004 2.2460 3.1235 1.3883 1.3956 5.8090 1.2941 1.4753 1.3373 1.4221 1.9444 2.7766 6.4635 2.9822 12.7077 9.5311 5.4663 5.5036 5.8658 6.1850 6.2096 6.2162 6.2759 6.3733 6.7906 6.9225 7.8674 3.2085 0.7915 1.7683 1.7982 8.0826 3.1201 10.2632 0.9193 5.3778 9.4467 0.2526 0.7625 6.1609 1.0596 1.3083 0.9618 2.0575 0.4665 1.8790 2.6986 2.8691 5.0594 1.7864 0.9468 19.7085 3.4015 71.5182 15.8782 20.1628 9.3843 2.4562 26.0230 11.2728 0.5636 11.9268 63.1058 10.9558 0.7345 9.0174 2.2445 4.4644 8.0819 40.4763 35.6438 17.9591 68.7627 13.8085 5.2580 159.3201 34.3389 122.5663 61.7367 48.1372 119.4466 357.2997 13.9439 18.1993 100.6014 30.8652 12.0130 92.0004 11.4424 47.5253 18.9913 12.9189 12.3219 9.1946 41.8635 540.3925 166.0377 119.0493 84.9361 113.7193 15.5345 6.8520 9.4597 22.3882 19.6724 7.5891 11.8497 2.7637 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