Gaussian 09 GINC-KIMIK2026 CBGUSER 000082097 EM64L-G09RevD.01 13-Jun-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 207.10096099999993 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:14.1,15.4/rA:42P4OO1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16431.inp" -scrdir="/scratch/" chk=000082097.chk nprocshared=4 mem=7GB #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 000082097 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 31 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 3 4 5 36 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 14 32 33 15 34 35 37 38 39 40 41 42 1.6105 1.4887 1.8065 1.7704 0.9808 1.523 1.0957 1.0956 1.523 1.0957 1.0964 1.5295 1.0964 1.0962 1.5295 1.0965 1.0961 1.53 1.0968 1.0968 1.53 1.0966 1.0967 1.5285 1.0967 1.0969 1.5286 1.0968 1.0969 1.5204 1.0962 1.0962 1.5204 1.0962 1.0962 1.0947 1.0947 1.0944 1.0947 1.0948 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 2 2 3 3 4 1 1 1 1 6 6 16 1 1 1 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 10 10 10 14 14 32 11 11 11 15 15 34 12 12 12 37 37 38 13 13 13 40 40 41 1 1 1 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 5 4 5 5 36 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 37 38 39 38 39 39 40 41 42 41 42 42 114.9838 102.4103 103.8605 113.2086 115.1575 105.8891 119.4525 113.6707 108.7056 107.7086 110.1617 109.2469 107.116 113.6647 109.6527 108.0221 109.9196 108.6832 106.6372 112.1993 109.2335 109.2006 109.6822 109.8659 106.4928 112.1891 109.31 109.2303 109.5907 109.8486 106.5077 111.2457 109.6431 109.4419 109.6446 109.5914 107.1847 111.2444 109.6473 109.4543 109.6391 109.5836 107.1826 111.3251 109.639 109.5057 109.6478 109.493 107.1358 111.3314 109.6376 109.5038 109.6491 109.4924 107.1318 111.4956 109.848 109.8906 109.2258 109.0596 107.2188 111.4938 109.8391 109.8827 109.2349 109.0648 107.2235 111.006 110.9868 110.2656 108.31 108.0757 108.0909 111.011 110.9915 110.2616 108.308 108.0787 108.0838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D107 D108 D109 D110 D111 3 4 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 36 36 36 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 59.3545 -63.8548 -173.9164 71.4758 -51.5997 -167.3398 -52.9194 -175.9949 68.265 179.998 56.9225 -58.8175 -172.5189 64.0117 -51.8306 -45.899 -169.3684 74.7893 80.0003 -43.4691 -159.3113 177.5713 55.7247 -60.3721 -60.1542 177.9992 61.9024 57.2508 -64.5957 179.3075 177.5752 55.7981 -60.3761 -59.1009 179.1219 62.9478 57.2592 -64.518 179.3079 179.0463 -59.5034 57.7978 -59.3637 62.0867 179.3879 57.3693 178.8197 -63.8791 179.0461 -59.5084 57.7999 -59.3372 62.1082 179.4166 57.3504 178.7958 -63.8958 -178.6901 59.8062 -57.4707 59.8605 -61.6433 -178.9201 -57.5291 -179.0328 63.6903 -178.6964 59.795 -57.475 59.8533 -61.6552 -178.9253 -57.5259 -179.0345 63.6955 178.6296 -60.1444 57.5843 -59.8718 61.3543 179.0829 57.4027 178.6288 -63.6426 178.6246 -60.1451 57.5792 -59.8735 61.3568 179.0812 57.3965 178.6269 -63.6488 -60.3373 60.1753 179.9223 178.075 -61.4123 58.3346 61.1915 -178.2958 -58.5489 -60.3342 60.1825 179.9211 178.0843 -61.399 58.3396 61.1872 -178.2962 -58.5576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 252 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 42 42 42 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= 11026 NPrTT= 53045 LenC2= 8979 LenP2D= 27280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.80D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00093 0.00137 0.00308 0.00361 0.00372 0.00379 0.00382 0.00389 0.00407 0.00459 0.00497 0.00498 0.03489 0.03493 0.03508 0.03544 0.03556 0.03562 0.03649 0.03702 0.03943 0.03971 0.04774 0.04825 0.04830 0.04838 0.04863 0.04876 0.04882 0.04898 0.04963 0.05175 0.05400 0.05548 0.05549 0.05617 0.05620 0.06573 0.08246 0.08261 0.08364 0.08394 0.08404 0.08426 0.08431 0.08464 0.08537 0.08627 0.10417 0.11837 0.12140 0.12176 0.12211 0.12219 0.12260 0.12270 0.12275 0.12291 0.12348 0.12495 0.14093 0.15998 0.16000 0.16003 0.16012 0.16023 0.16064 0.17302 0.21786 0.21873 0.21905 0.21915 0.21936 0.21946 0.22065 0.22206 0.22533 0.22706 0.24274 0.27053 0.29426 0.29445 0.29489 0.29554 0.29597 0.29751 0.29966 0.30278 0.30453 0.31935 0.32835 0.34030 0.34033 0.34040 0.34044 0.34046 0.34053 0.34062 0.34065 0.34077 0.34088 0.34098 0.34105 0.34109 0.34117 0.34120 0.34135 0.34153 0.34206 0.34247 0.34269 0.34274 0.34286 0.34291 0.34310 0.34575 0.37703 0.51617 0.63658 RFO step: Lambda=-1.59754320D-08. 1 2 0.00103181 0.00000094 0.00000026 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 D107 D108 D109 D110 D111 3.33517 3.03633 3.54674 3.54702 1.87284 2.91522 2.08946 2.09119 2.91765 2.08945 2.08983 2.92184 2.09312 2.09306 2.92215 2.09351 2.09631 2.92045 2.09810 2.09784 2.92028 2.09731 2.09765 2.92146 2.09733 2.09761 2.92113 2.09727 2.09808 2.91762 2.09634 2.09642 2.91763 2.09609 2.09631 2.09085 2.09075 2.08925 2.09091 2.09073 2.08908 1.97616 1.75338 1.77975 2.01820 2.00387 1.90232 1.95122 1.95671 1.86694 1.86791 1.94359 1.93306 1.89216 1.96848 1.87443 1.84807 1.95450 1.93401 1.87873 1.95546 1.90813 1.90481 1.91622 1.91202 1.86495 1.95433 1.90714 1.92230 1.91110 1.90400 1.86269 1.96708 1.91039 1.91168 1.90693 1.90695 1.85759 1.97109 1.90418 1.91343 1.90649 1.90837 1.85678 1.97553 1.90858 1.90829 1.90665 1.90601 1.85490 1.97428 1.90795 1.91023 1.90670 1.90595 1.85493 1.97029 1.90552 1.90534 1.91234 1.91196 1.85481 1.97122 1.90527 1.90601 1.91127 1.91182 1.85460 1.93662 1.93706 1.94659 1.87793 1.88154 1.88133 1.93778 1.93682 1.94592 1.87801 1.88118 1.88135 -0.13239 -2.29513 2.03017 1.26502 -0.87026 -2.89530 -0.86839 -3.00367 1.25447 3.12655 0.99126 -1.03378 3.13321 0.97150 -1.03208 -1.00617 3.11531 1.11173 1.28976 -0.87195 -2.87553 3.07148 0.94314 -1.09098 -1.12063 3.03421 1.00009 0.98641 -1.14193 3.10713 3.03175 0.91133 -1.12951 -1.13460 3.02816 0.98732 0.96339 -1.15703 3.08531 3.12506 -1.03223 0.99823 -1.03442 1.09147 3.12194 1.00849 3.13438 -1.11834 3.13260 -1.02699 0.99995 -1.03245 1.09115 3.11809 1.00019 3.12378 -1.13246 3.13946 1.00949 -1.01479 1.01162 -1.11835 3.14055 -1.01422 3.13900 1.11471 3.13010 1.00138 -1.02367 1.00781 -1.12092 3.13722 -1.01760 3.13686 1.11181 3.13783 -1.01386 1.00696 -1.01431 1.11719 3.13800 1.00762 3.13912 -1.12325 3.14029 -1.01233 1.00847 -1.01348 1.11710 3.13790 1.00848 3.13905 -1.12333 -1.04278 1.04434 -3.14079 3.11275 -1.08332 1.01473 1.08437 -3.11170 -1.01365 -1.04812 1.03971 3.13717 3.10786 -1.08750 1.00997 1.08043 -3.11493 -1.01747 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00136 -0.00119 -0.00132 -0.00135 -0.00118 0.00002 0.00003 0.00003 0.00005 0.00005 0.00006 0.00015 0.00015 0.00015 0.00120 0.00121 0.00120 0.00113 0.00114 0.00114 0.00101 0.00103 0.00102 0.00063 0.00064 0.00060 0.00060 0.00061 0.00057 0.00059 0.00061 0.00056 0.00059 0.00063 0.00061 0.00060 0.00064 0.00062 0.00055 0.00059 0.00057 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 -0.00003 -0.00001 -0.00003 -0.00008 -0.00005 -0.00007 -0.00008 -0.00005 -0.00007 0.00018 0.00017 0.00012 0.00018 0.00017 0.00013 0.00014 0.00013 0.00009 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 0.00026 0.00025 0.00026 0.00029 0.00028 0.00029 0.00029 0.00028 0.00029 -0.00010 -0.00010 -0.00010 -0.00007 -0.00007 -0.00007 -0.00009 -0.00009 -0.00009 3.33505 3.03631 3.54686 3.54697 1.87281 2.91526 2.08944 2.09118 2.91760 2.08946 2.08983 2.92183 2.09312 2.09306 2.92217 2.09352 2.09631 2.92047 2.09810 2.09785 2.92028 2.09732 2.09764 2.92146 2.09734 2.09762 2.92113 2.09728 2.09809 2.91761 2.09634 2.09642 2.91763 2.09609 2.09632 2.09085 2.09075 2.08926 2.09091 2.09073 2.08908 1.97622 1.75346 1.77942 2.01800 2.00421 1.90232 1.95141 1.95657 1.86698 1.86792 1.94368 1.93299 1.89222 1.96878 1.87421 1.84807 1.95449 1.93398 1.87866 1.95548 1.90809 1.90484 1.91623 1.91200 1.86495 1.95428 1.90717 1.92236 1.91110 1.90399 1.86266 1.96712 1.91038 1.91165 1.90692 1.90697 1.85757 1.97110 1.90421 1.91339 1.90649 1.90837 1.85677 1.97552 1.90859 1.90833 1.90665 1.90598 1.85488 1.97427 1.90794 1.91026 1.90669 1.90594 1.85493 1.97033 1.90548 1.90533 1.91234 1.91198 1.85479 1.97120 1.90525 1.90602 1.91128 1.91183 1.85460 1.93662 1.93708 1.94661 1.87791 1.88153 1.88132 1.93779 1.93683 1.94591 1.87801 1.88118 1.88135 -0.13214 -2.29472 2.03065 1.26527 -0.87007 -2.89521 -0.86817 -3.00351 1.25453 3.12646 0.99112 -1.03402 3.13185 0.97011 -1.03330 -1.00750 3.11395 1.11054 1.28844 -0.87329 -2.87670 3.07151 0.94317 -1.09095 -1.12058 3.03427 1.00014 0.98655 -1.14179 3.10728 3.03295 0.91254 -1.12831 -1.13347 3.02931 0.98846 0.96440 -1.15600 3.08633 3.12570 -1.03159 0.99883 -1.03381 1.09209 3.12250 1.00909 3.13499 -1.11778 3.13319 -1.02636 1.00056 -1.03185 1.09178 3.11871 1.00074 3.12437 -1.13189 3.13948 1.00951 -1.01477 1.01163 -1.11834 3.14056 -1.01419 3.13903 1.11474 3.13007 1.00137 -1.02370 1.00773 -1.12097 3.13714 -1.01767 3.13681 1.11174 3.13800 -1.01369 1.00708 -1.01413 1.11736 3.13813 1.00776 3.13925 -1.12316 3.14029 -1.01233 1.00847 -1.01349 1.11707 3.13787 1.00846 3.13903 -1.12336 -1.04252 1.04459 -3.14054 3.11304 -1.08304 1.01502 1.08466 -3.11142 -1.01336 -1.04822 1.03961 3.13707 3.10779 -1.08756 1.00989 1.08033 -3.11502 -1.01756 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000006 0.004132 0.001031 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.262241e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 3 4 5 36 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 14 32 33 15 34 35 37 38 39 40 41 42 1.7649 1.6068 1.8769 1.877 0.9911 1.5427 1.1057 1.1066 1.544 1.1057 1.1059 1.5462 1.1076 1.1076 1.5463 1.1078 1.1093 1.5454 1.1103 1.1101 1.5453 1.1099 1.11 1.546 1.1099 1.11 1.5458 1.1098 1.1103 1.5439 1.1093 1.1094 1.5439 1.1092 1.1093 1.1064 1.1064 1.1056 1.1065 1.1064 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 2 2 3 3 4 1 1 1 1 6 6 16 1 1 1 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 10 10 10 14 14 32 11 11 11 15 15 34 12 12 12 37 37 38 13 13 13 40 40 41 1 1 1 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 5 4 5 5 36 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 37 38 39 38 39 39 40 41 42 41 42 42 113.2257 100.4611 101.972 115.6345 114.8134 108.9951 111.7967 112.1109 106.9676 107.0234 111.3594 110.7561 108.4128 112.7856 107.3967 105.8864 111.9844 110.8109 107.6433 112.0397 109.3281 109.1373 109.7915 109.5507 106.8536 111.9746 109.271 110.1397 109.4982 109.0913 106.7245 112.7051 109.4571 109.5312 109.2592 109.2601 106.4322 112.9349 109.1013 109.6315 109.2336 109.3414 106.3856 113.1894 109.3536 109.3368 109.2431 109.2065 106.2777 113.1178 109.3174 109.4483 109.246 109.2027 106.2794 112.8893 109.1781 109.1677 109.5691 109.547 106.2725 112.9424 109.1641 109.2061 109.5075 109.5395 106.2605 110.9602 110.9855 111.5314 107.5975 107.8043 107.7922 111.0266 110.9718 111.4928 107.6022 107.7838 107.7934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D106 D107 D108 D109 D110 3 4 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 11 11 11 34 34 34 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 36 36 36 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 -7.5855 -131.5012 116.3199 72.4806 -49.8621 -165.8886 -49.7549 -172.0976 71.876 179.1379 56.7951 -59.2313 179.5199 55.6631 -59.1337 -57.6491 178.4941 63.6973 73.898 -49.9588 -164.7556 175.983 54.0382 -62.5086 -64.2076 173.8475 57.3007 56.5169 -65.428 178.0252 173.7063 52.2151 -64.7164 -65.0079 173.5009 56.5693 55.1982 -66.293 176.7755 179.0528 -59.1426 57.1943 -59.2677 62.5368 178.8738 57.7824 179.5869 -64.0761 179.4846 -58.8423 57.2929 -59.1551 62.5181 178.6533 57.3065 178.9796 -64.8852 179.8778 57.8395 -58.1432 57.9614 -64.0769 179.9404 -58.1106 179.8512 63.8685 179.3417 57.3748 -58.6522 57.7432 -64.2237 179.7493 -58.304 179.729 63.7021 179.7843 -58.0899 57.6943 -58.1157 64.0101 179.7943 57.7324 179.8582 -64.3576 179.9251 -58.0021 57.7813 -58.0679 64.0049 179.7883 57.7816 179.8544 -64.3622 -59.7468 59.8363 -179.9543 178.3473 -62.0696 58.1398 62.1298 -178.2871 -58.0777 -60.0528 59.5709 179.7466 178.0674 -62.3089 57.8668 61.9039 -178.4725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.10096099999993 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2.580694 9.958952 1.545968 10.588991 0.000000 6.788114 7.963140 7.198267 7.448022 5.140971 8.893138 3.960717 9.661223 2.579413 11.124960 1.545797 12.035682 0.000000 7.987070 8.200403 8.207835 6.483464 9.528017 5.148602 9.935846 3.958852 11.377722 2.574980 12.015672 1.543937 13.486099 0.000000 8.001990 9.311374 8.271970 8.529246 6.485371 9.912595 5.152750 10.567986 3.958486 12.002077 2.575635 12.819020 1.543945 14.258593 0.000000 2.440568 2.848598 3.825030 1.105692 3.179830 2.201111 3.945941 2.865077 5.176363 4.288784 6.240493 5.336258 7.543686 6.726905 8.696812 0.000000 2.441981 3.748420 3.263592 1.106608 3.202210 2.194172 3.295171 2.795330 4.700834 4.248087 5.425520 5.268288 6.883225 6.678262 7.829174 1.794461 0.000000 2.446775 2.943282 3.823881 3.130056 1.105688 4.583501 2.210088 5.602143 2.880812 7.016382 4.307373 8.146583 5.354680 9.527531 6.747984 2.859583 3.355211 0.000000 2.425395 2.951118 3.166863 3.963669 1.105890 5.210076 2.195461 6.508472 2.785778 7.779448 4.241156 9.081725 5.251204 10.352723 6.664732 4.090618 4.228315 1.785149 0.000000 2.970421 3.734688 2.934068 2.176639 4.686821 1.107630 5.141188 2.185692 6.679788 2.817642 7.480050 4.258100 8.989217 5.281511 9.934752 3.104557 2.561319 5.072427 5.377970 0.000000 3.043415 2.940339 3.638138 2.174147 4.719189 1.107600 5.606591 2.182567 7.046010 2.802173 8.101213 4.247477 9.515702 5.264181 10.634500 2.514005 3.100092 4.791319 5.338436 1.779043 0.000000 2.970171 4.514402 2.993969 3.957351 2.177182 5.156860 1.107836 6.233901 2.182208 7.523028 2.816709 8.694798 4.252995 9.995855 5.279402 4.511790 3.571749 3.110326 2.567955 5.010258 5.754969 0.000000 3.094743 4.583780 3.797826 3.267221 2.189479 4.677323 1.109321 5.434827 2.178040 6.888479 2.796360 7.865702 4.243831 9.294361 5.262262 3.545850 2.644690 2.536555 3.111281 4.844410 5.390511 1.779101 0.000000 4.526095 5.369550 5.005699 2.798129 5.707829 2.183341 5.845217 1.110264 7.229678 2.180133 7.789590 2.808944 9.247288 4.248763 10.023661 3.219813 2.574609 5.751584 6.680915 2.534690 3.098278 5.994658 5.096669 0.000000 4.565424 4.845243 5.444346 2.783746 5.719455 2.184201 6.241760 1.110130 7.550724 2.180045 8.368752 2.810076 9.739735 4.247256 10.697483 2.637564 3.095468 5.487866 6.635952 3.100986 2.542439 6.615802 5.599800 1.778313 0.000000 4.506386 5.447967 4.952135 5.652467 2.789720 7.061579 2.178563 8.141620 1.109851 9.538729 2.179414 10.686313 2.805117 12.060505 4.245285 5.785713 5.438652 3.227404 2.555808 7.154893 7.463068 2.524836 3.092063 8.005278 8.264770 0.000000 4.582004 5.487894 5.474173 5.191100 2.785756 6.718637 2.185561 7.549896 1.110026 9.049183 2.180941 10.028030 2.811285 11.490150 4.249314 5.062107 4.886050 2.657408 3.081108 7.042107 7.179800 3.099420 2.543549 7.364776 7.476088 1.777359 0.000000 5.487869 5.944082 5.480024 4.239684 7.142412 2.800226 7.522796 2.181057 9.034351 1.109862 9.703038 2.180090 11.219437 2.803232 12.039103 4.821521 4.459593 7.355388 7.902279 2.588172 3.121275 7.436662 7.017786 2.536019 3.096030 9.622018 9.306780 0.000000 5.521943 5.477710 5.884982 4.231106 7.152827 2.802416 7.835298 2.180948 9.293580 1.110009 10.173671 2.179724 11.628489 2.799698 12.605103 4.454810 4.779248 7.152163 7.865779 3.146161 2.573559 7.946286 7.391230 3.096118 2.534372 9.839625 9.395428 1.776101 0.000000 5.490536 6.941247 5.537207 6.218585 4.239016 7.500747 2.800401 8.344984 2.180484 9.699853 1.109829 10.688755 2.179953 12.053910 2.803748 6.608201 5.587005 4.834629 4.455174 7.383939 8.201791 2.583833 3.109821 7.888886 8.642112 2.535780 3.096251 9.626511 10.252687 0.000000 5.560671 6.979625 6.016471 5.811515 4.242546 7.188247 2.812676 7.778415 2.182499 9.228618 1.110259 10.040328 2.179711 11.492996 2.800985 5.993349 5.060284 4.479913 4.780483 7.284252 7.953935 3.154418 2.574142 7.247895 7.900488 3.096684 2.536123 9.321289 9.836734 1.776293 0.000000 6.956027 7.541233 7.284252 5.262922 8.258591 4.247247 8.417931 2.808448 9.786513 2.178857 10.263539 1.109336 11.705543 2.182135 12.373736 5.534268 5.153738 8.249357 9.204869 4.445274 4.781390 8.523647 7.635291 2.579586 3.134748 10.581876 9.888969 2.532698 3.093758 10.335726 9.634805 0.000000 6.980062 7.177218 7.591386 5.252488 8.263910 4.246325 8.694197 2.805198 10.021887 2.178751 10.704902 1.109377 12.093347 2.181881 12.920144 5.213987 5.428571 8.064713 9.170198 4.789959 4.441838 8.967965 7.975389 3.127874 2.577328 10.776001 9.967783 3.093902 2.534458 10.916932 10.129390 1.775113 0.000000 6.943873 8.000770 7.262364 7.853151 5.254689 9.286525 4.243759 10.191819 2.805918 11.631163 2.178428 12.639485 1.109204 14.061989 2.181249 7.970445 7.402429 5.546109 5.129362 9.342382 9.823753 4.433755 4.774178 9.861009 10.299123 2.574185 3.134965 11.692560 12.064469 2.532258 3.093574 12.373614 12.721045 0.000000 6.997261 8.030940 7.632351 7.533641 5.254639 9.034940 4.250217 9.732915 2.804893 11.240802 2.179060 12.096168 1.109322 13.584314 2.181749 7.466945 7.012918 5.236538 5.410620 9.262997 9.616146 4.787687 4.443342 9.356331 9.684564 3.124416 2.579665 11.442392 11.712134 3.094076 2.534955 11.795043 12.051884 1.774824 0.000000 2.322930 0.991064 2.826115 3.552901 3.475398 3.839342 4.840658 5.300810 5.970330 6.073200 7.331615 7.544084 8.521710 8.498548 9.864926 3.754911 4.487355 3.762021 3.355053 4.006710 3.297619 4.935770 5.295762 5.965121 5.511928 5.891476 6.178447 6.179411 5.746166 7.402572 7.639733 8.023077 7.692807 8.462198 8.667144 0.000000 8.099069 8.076240 8.360418 6.696501 9.698335 5.304411 10.265627 4.279881 11.714938 2.840783 12.472143 2.197744 13.934983 1.106430 14.798822 6.866243 7.060462 9.661660 10.454797 5.503152 5.185678 10.353526 9.704625 4.811645 4.467074 12.334522 11.796145 3.165418 2.612123 12.535414 12.015748 3.108253 2.547718 14.454815 14.006171 8.307991 0.000000 8.079488 8.404524 8.082203 6.705853 9.694962 5.306326 10.032467 4.282979 11.514132 2.841848 12.094219 2.198023 13.598817 1.106375 14.322372 7.114964 6.851194 9.818339 10.486639 5.205355 5.482212 9.970013 9.426504 4.473431 4.813017 12.165451 11.730285 2.617206 3.161633 12.030679 11.600327 2.547985 3.108248 14.149288 13.785465 8.617784 1.785618 0.000000 8.930126 9.174430 9.204591 7.338183 10.393630 6.090157 10.739926 4.778700 12.143258 3.538814 12.718803 2.204313 14.165921 1.105583 14.882305 7.514371 7.452903 10.341302 11.261627 6.270628 6.255744 10.836979 10.029568 4.937264 4.936200 12.879699 12.213675 3.819666 3.816553 12.788067 12.126681 2.530544 2.529832 14.797311 14.229956 9.520977 1.787334 1.787151 0.000000 8.134934 9.510543 8.475550 8.418409 6.707762 9.775774 5.316431 10.277865 4.283590 11.711293 2.845106 12.412956 2.198617 13.864834 1.106463 8.561793 7.625144 6.895044 7.056048 9.834231 10.566308 5.511009 5.191638 9.652935 10.376986 4.811990 4.471925 11.779419 12.378870 3.170358 2.617532 11.900521 12.489028 3.108133 2.547112 10.135543 14.460056 13.952767 14.422393 0.000000 8.083904 9.480709 8.136525 8.702027 6.703765 10.004614 5.306594 10.710416 4.280906 12.082877 2.840464 12.940305 2.197850 14.329985 1.106364 9.002228 7.981497 7.130926 6.837964 9.903615 10.751460 5.199266 5.474107 10.139943 10.950930 4.469655 4.813313 12.017929 12.709098 2.615581 3.159951 12.471652 13.134253 2.548351 3.108038 9.955546 14.891796 14.308290 14.979859 1.785688 0.000000 8.940197 10.162539 9.248670 9.511197 7.337324 10.925979 6.092584 11.588670 4.777096 13.041291 3.538833 13.851931 2.203768 15.305619 1.105495 9.618346 8.845788 7.534617 7.433307 10.979856 11.615159 6.265367 6.254487 11.063265 11.673397 4.930989 4.938144 13.105402 13.623877 3.818628 3.818564 13.415149 13.917075 2.527186 2.530447 10.709871 15.833794 15.392819 15.920889 1.787055 1.787085 0.000000 0.7668382 0.1280114 0.1145909 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= 198 198 198 198 198 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 11026 NPrTT= 53045 LenC2= 8800 LenP2D= 26624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.11D-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= 196 197 197 197 197 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -963.537511699181 -963.540359256444 -0.002847557264 -963.984079871578 -0.443720615133 -961.962930613478 2.021149258100 -964.027213269223 -2.064282655745 -964.213323282006 -0.186110012784 -964.215214727447 -0.001891445441 -964.216280836490 -0.001066109043 -964.216297926645 -0.000017090154 -964.216287273639 0.000010653006 -964.216287283313 -0.000000009674 -964.216287436825 -0.000000153511 -964.216287507138 -0.000000070313 -964.216287521454 -0.000000014315 -964.216287521764 -0.000000000311 -964.216287521802 -0.000000000038 -964.216287521814 -0.000000000012 -964.216287522 17 9.613661092938e+02 -4.530773217837e+03 1.470569859682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 939524096 MDV= 684473756 LenX= 684473756 LenY= 684428371 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. 3.27356309e-01 8.12330537e-01 1.24854119e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 15 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004054372 0.054587946 0.052356276 0.021293303 -0.062466801 0.044131617 -0.000599870 -0.015188011 -0.123938507 0.009826974 0.020397183 0.007924010 -0.031025117 -0.005773899 0.020038237 -0.003485602 0.002541200 -0.002492456 0.001524967 -0.000824225 -0.003103686 0.001507414 -0.008615332 -0.003817712 0.006198844 0.003245376 -0.005602178 -0.004110609 0.007299239 0.005831903 -0.002373136 -0.005640340 0.008110152 0.002393558 -0.003718451 -0.003093193 0.001358934 0.002874413 -0.004322576 0.005087408 0.004095473 0.000720357 -0.006297567 0.002120820 0.001077575 -0.000587104 -0.000187714 0.007223264 -0.002458836 0.006779151 -0.001941793 0.001665705 0.000464568 0.006627387 -0.002863993 -0.006687843 0.001217440 0.000019713 -0.000763289 -0.007210546 0.006915926 -0.006983366 0.003326643 -0.000302881 -0.001350763 -0.006693762 0.001862883 0.008855221 -0.000599732 -0.003403546 0.006562114 -0.002108017 0.000187962 0.001398305 0.008015074 -0.003872269 -0.006813843 0.000404247 -0.000318544 0.001722205 0.008157501 0.000395977 -0.000830227 -0.007657574 0.003431821 -0.006922749 0.001890408 -0.000619110 -0.001348152 -0.007496270 0.003853857 0.006919102 -0.000691046 -0.004352596 0.006653470 -0.001478712 -0.001889548 0.000765559 0.007853003 -0.003074587 -0.007328695 0.001079911 0.001569112 0.000228553 0.007999435 0.000542014 -0.003316802 -0.000841235 0.003660289 -0.006102596 0.001699091 0.001341776 -0.000604853 -0.007137442 0.006648329 0.004718892 0.001002105 0.003060299 0.006671095 -0.000613967 -0.001259402 -0.000595524 -0.007108115 -0.007398374 0.003163587 0.001262884 0.123938507 0.015883713 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -964.253988138155 -964.254037809496 -0.000049671341 -964.254037406339 0.000000403157 -964.254213098832 -0.000175692492 -964.254213261314 -0.000000162482 -964.254213237610 0.000000023704 -964.254213322373 -0.000000084763 -964.254213336288 -0.000000013916 -964.254213336851 -0.000000000563 -964.254213336871 -0.000000000020 -964.254213336859 0.000000000012 -964.254213337 11 9.598119144243e+02 -4.461829942876e+03 1.437199278891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 939524096 MDV= 684473756 LenX= 684473756 LenY= 684428371 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.448478 -18.770179 -18.716268 -9.915414 -9.915098 -9.906424 -9.898869 -9.896644 -9.892735 -9.891309 -9.891080 -9.888678 -9.887385 -9.881278 -9.879020 -6.421915 -4.639874 -4.637331 -4.635870 -0.926250 -0.850077 -0.738718 -0.732710 -0.707336 -0.698830 -0.659592 -0.644262 -0.598980 -0.578689 -0.539341 -0.529090 -0.517630 -0.515015 -0.507958 -0.439581 -0.436031 -0.423730 -0.408666 -0.400819 -0.398143 -0.382219 -0.381311 -0.369750 -0.361330 -0.359238 -0.349745 -0.348423 -0.337906 -0.334495 -0.319685 -0.316364 -0.310110 -0.304448 -0.293564 -0.290177 -0.287577 -0.286805 -0.283851 -0.280573 -0.278139 -0.274931 -0.273917 -0.249109 -0.216732 -0.203904 -0.004388 0.021828 0.056336 0.069234 0.069946 0.079678 0.087806 0.090086 0.093380 0.097037 0.107045 0.113557 0.116070 0.132776 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H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74227 1.22726 0.95494 1.02584 1.01661 0.40732 1.83174 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0.86129 0.88835 0.89965 0.08691 0.12983 0.16799 1.17426 0.81436 0.72495 0.68465 0.87274 0.91566 0.91080 0.14939 0.22712 0.22094 1.17426 0.81436 0.72488 0.68492 0.90569 0.88697 0.90676 0.20750 0.17678 0.21252 0.50516 0.23611 0.50622 0.23457 0.50534 0.24383 0.50510 0.21940 0.51000 0.25817 0.51146 0.26943 0.50986 0.25352 0.51372 0.28493 0.51325 0.29874 0.51334 0.29900 0.51289 0.29290 0.51328 0.29753 0.51314 0.29416 0.51321 0.29729 0.51305 0.29321 0.51329 0.29976 0.51408 0.29107 0.51412 0.29168 0.51397 0.28945 0.51411 0.29148 0.47292 0.14435 0.51086 0.27886 0.51082 0.27791 0.51134 0.27301 0.51088 0.27955 0.51078 0.27753 0.51127 0.27197 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 P O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.125121 -0.694315 -0.661678 -0.753831 -0.743810 -0.320930 -0.337013 -0.351675 -0.349316 -0.353150 -0.353621 -0.355048 -0.354318 -0.694887 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0.000000009 -0.000000815 0.000000337 0.000004236 -0.000001551 -0.000000814 -0.000005226 -0.000004838 -0.000000373 -0.000000783 -0.000001409 0.000000355 0.000002990 0.000000660 0.000001461 0.000005298 0.000000211 -0.000005018 0.000001344 0.000018720 0.000000770 -0.000006415 -0.000002114 0.000002139 -0.000005665 -0.000002911 0.000003966 -0.000004920 -0.000002701 0.000001584 0.000005046 -0.000002467 0.000001405 0.000002703 -0.000002801 0.000000306 0.000004249 -0.000001999 207.10096099999993 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:14.1,15.4/rA:42P4OO1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000082097 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C12H27O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.10096099999993 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:14.1,15.4/rA:42P4OO1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23431.inp" -scrdir="/scratch/" chk=000082097-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 000082097 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 31 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000086 0.000025 0.092080 0.026568 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.942043e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1100.5645302822 212 480 212 65 65 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.10096099999993 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:14.1,15.4/rA:42P4OO1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.764893 0.000000 1.606759 2.816576 0.000000 1.876856 2.800054 2.951878 0.000000 1.877004 2.830607 2.938732 3.055984 0.000000 2.842896 3.358350 3.377151 1.542669 4.436278 0.000000 2.855109 4.241901 3.442279 3.646485 1.543956 5.047069 0.000000 4.249054 4.751075 4.827183 2.561365 5.616178 1.546173 6.042277 0.000000 4.254883 5.386364 4.849502 5.067832 2.561585 6.528761 1.546336 7.460495 0.000000 5.413521 5.713768 5.724583 3.944735 6.969892 2.573651 7.444989 1.545437 8.908096 0.000000 5.428256 6.761164 5.791180 6.031662 3.947566 7.431965 2.577141 8.212897 1.545346 9.649030 0.000000 6.780537 7.115649 7.164761 5.142017 8.196571 3.959264 8.556863 2.580695 9.958952 1.545967 10.588991 0.000000 6.788114 7.963140 7.198268 7.448023 5.140971 8.893139 3.960718 9.661223 2.579413 11.124960 1.545797 12.035683 0.000000 7.987070 8.200402 8.207835 6.483464 9.528017 5.148602 9.935846 3.958852 11.377722 2.574980 12.015673 1.543937 13.486100 0.000000 8.001990 9.311374 8.271971 8.529247 6.485371 9.912595 5.152751 10.567986 3.958486 12.002078 2.575635 12.819020 1.543946 14.258593 0.000000 2.440568 2.848598 3.825031 1.105692 3.179830 2.201110 3.945941 2.865077 5.176364 4.288784 6.240493 5.336258 7.543687 6.726905 8.696813 0.000000 2.441980 3.748419 3.263592 1.106608 3.202210 2.194172 3.295170 2.795330 4.700834 4.248087 5.425520 5.268288 6.883226 6.678262 7.829175 1.794461 0.000000 2.446775 2.943282 3.823881 3.130055 1.105688 4.583500 2.210089 5.602143 2.880812 7.016382 4.307373 8.146583 5.354681 9.527530 6.747985 2.859583 3.355210 0.000000 2.425395 2.951117 3.166863 3.963669 1.105890 5.210075 2.195462 6.508472 2.785779 7.779448 4.241157 9.081725 5.251205 10.352723 6.664733 4.090618 4.228315 1.785149 0.000000 2.970421 3.734688 2.934068 2.176639 4.686821 1.107630 5.141188 2.185692 6.679788 2.817642 7.480051 4.258099 8.989217 5.281511 9.934752 3.104557 2.561319 5.072427 5.377970 0.000000 3.043415 2.940338 3.638138 2.174147 4.719189 1.107600 5.606591 2.182568 7.046011 2.802174 8.101213 4.247477 9.515703 5.264181 10.634501 2.514005 3.100093 4.791319 5.338436 1.779043 0.000000 2.970171 4.514401 2.993970 3.957352 2.177181 5.156860 1.107836 6.233901 2.182208 7.523028 2.816709 8.694798 4.252996 9.995856 5.279402 4.511790 3.571749 3.110326 2.567955 5.010258 5.754969 0.000000 3.094743 4.583780 3.797827 3.267222 2.189480 4.677323 1.109320 5.434827 2.178040 6.888479 2.796361 7.865702 4.243831 9.294361 5.262262 3.545851 2.644690 2.536555 3.111282 4.844410 5.390512 1.779102 0.000000 4.526095 5.369550 5.005700 2.798129 5.707830 2.183342 5.845217 1.110265 7.229679 2.180133 7.789591 2.808944 9.247289 4.248763 10.023662 3.219813 2.574610 5.751584 6.680916 2.534690 3.098279 5.994659 5.096669 0.000000 4.565424 4.845243 5.444347 2.783746 5.719456 2.184201 6.241760 1.110131 7.550725 2.180045 8.368753 2.810076 9.739736 4.247255 10.697484 2.637564 3.095468 5.487866 6.635953 3.100986 2.542440 6.615803 5.599800 1.778313 0.000000 4.506385 5.447967 4.952135 5.652468 2.789719 7.061579 2.178564 8.141619 1.109851 9.538729 2.179414 10.686313 2.805117 12.060505 4.245286 5.785713 5.438652 3.227404 2.555808 7.154892 7.463068 2.524836 3.092063 8.005279 8.264770 0.000000 4.582004 5.487894 5.474174 5.191101 2.785756 6.718637 2.185562 7.549896 1.110026 9.049183 2.180940 10.028030 2.811284 11.490150 4.249314 5.062108 4.886050 2.657408 3.081109 7.042106 7.179801 3.099419 2.543549 7.364776 7.476088 1.777358 0.000000 5.487870 5.944082 5.480025 4.239684 7.142412 2.800227 7.522796 2.181057 9.034352 1.109862 9.703039 2.180089 11.219438 2.803232 12.039104 4.821522 4.459594 7.355388 7.902280 2.588173 3.121276 7.436663 7.017787 2.536019 3.096030 9.622018 9.306780 0.000000 5.521943 5.477710 5.884981 4.231106 7.152827 2.802417 7.835297 2.180948 9.293580 1.110010 10.173671 2.179724 11.628489 2.799698 12.605104 4.454810 4.779248 7.152163 7.865779 3.146161 2.573559 7.946286 7.391230 3.096118 2.534372 9.839625 9.395427 1.776101 0.000000 5.490535 6.941246 5.537207 6.218585 4.239016 7.500747 2.800401 8.344984 2.180483 9.699853 1.109830 10.688755 2.179953 12.053910 2.803749 6.608201 5.587005 4.834629 4.455175 7.383939 8.201791 2.583833 3.109821 7.888887 8.642112 2.535781 3.096251 9.626512 10.252687 0.000000 5.560671 6.979625 6.016471 5.811516 4.242546 7.188247 2.812676 7.778415 2.182499 9.228618 1.110260 10.040328 2.179711 11.492996 2.800985 5.993350 5.060284 4.479914 4.780484 7.284252 7.953936 3.154419 2.574142 7.247896 7.900488 3.096685 2.536123 9.321290 9.836734 1.776293 0.000000 6.956027 7.541233 7.284252 5.262922 8.258591 4.247248 8.417931 2.808449 9.786513 2.178857 10.263540 1.109336 11.705544 2.182135 12.373737 5.534268 5.153739 8.249357 9.204870 4.445274 4.781391 8.523648 7.635291 2.579585 3.134748 10.581876 9.888970 2.532698 3.093758 10.335726 9.634805 0.000000 6.980061 7.177217 7.591385 5.252487 8.263910 4.246325 8.694196 2.805197 10.021887 2.178751 10.704902 1.109377 12.093346 2.181880 12.920144 5.213986 5.428570 8.064712 9.170197 4.789958 4.441837 8.967965 7.975388 3.127873 2.577327 10.776000 9.967782 3.093901 2.534458 10.916932 10.129389 1.775113 0.000000 6.943873 8.000770 7.262364 7.853152 5.254689 9.286525 4.243760 10.191820 2.805917 11.631163 2.178427 12.639485 1.109204 14.061989 2.181250 7.970446 7.402429 5.546109 5.129362 9.342382 9.823753 4.433755 4.774178 9.861009 10.299124 2.574186 3.134964 11.692561 12.064469 2.532258 3.093574 12.373614 12.721044 0.000000 6.997260 8.030940 7.632351 7.533641 5.254639 9.034939 4.250217 9.732915 2.804892 11.240802 2.179059 12.096168 1.109321 13.584314 2.181749 7.466945 7.012918 5.236538 5.410620 9.262997 9.616146 4.787686 4.443342 9.356331 9.684564 3.124416 2.579665 11.442392 11.712134 3.094076 2.534954 11.795043 12.051883 1.774824 0.000000 2.322931 0.991065 2.826115 3.552901 3.475399 3.839342 4.840658 5.300810 5.970331 6.073200 7.331616 7.544083 8.521710 8.498548 9.864927 3.754911 4.487354 3.762021 3.355053 4.006710 3.297619 4.935770 5.295763 5.965121 5.511929 5.891476 6.178447 6.179411 5.746166 7.402572 7.639733 8.023077 7.692806 8.462198 8.667144 0.000000 8.099070 8.076240 8.360418 6.696501 9.698336 5.304412 10.265627 4.279881 11.714939 2.840784 12.472144 2.197745 13.934984 1.106430 14.798823 6.866243 7.060462 9.661660 10.454798 5.503152 5.185678 10.353527 9.704626 4.811645 4.467074 12.334522 11.796145 3.165418 2.612124 12.535415 12.015748 3.108253 2.547719 14.454816 14.006171 8.307991 0.000000 8.079488 8.404524 8.082202 6.705853 9.694962 5.306326 10.032466 4.282978 11.514132 2.841848 12.094219 2.198023 13.598817 1.106376 14.322372 7.114963 6.851194 9.818339 10.486639 5.205355 5.482212 9.970013 9.426504 4.473431 4.813017 12.165451 11.730284 2.617205 3.161633 12.030679 11.600327 2.547985 3.108248 14.149288 13.785464 8.617784 1.785618 0.000000 8.930126 9.174430 9.204591 7.338182 10.393630 6.090157 10.739925 4.778700 12.143258 3.538814 12.718803 2.204313 14.165921 1.105583 14.882305 7.514370 7.452903 10.341301 11.261627 6.270628 6.255744 10.836979 10.029568 4.937264 4.936200 12.879698 12.213675 3.819665 3.816553 12.788066 12.126681 2.530543 2.529832 14.797311 14.229955 9.520976 1.787334 1.787152 0.000000 8.134933 9.510543 8.475551 8.418409 6.707761 9.775774 5.316430 10.277864 4.283590 11.711292 2.845106 12.412956 2.198618 13.864834 1.106462 8.561793 7.625143 6.895044 7.056049 9.834230 10.566308 5.511009 5.191638 9.652935 10.376986 4.811990 4.471924 11.779419 12.378870 3.170358 2.617532 11.900520 12.489027 3.108134 2.547112 10.135543 14.460056 13.952767 14.422392 0.000000 8.083904 9.480709 8.136525 8.702027 6.703765 10.004613 5.306594 10.710416 4.280905 12.082876 2.840464 12.940305 2.197850 14.329985 1.106364 9.002228 7.981496 7.130926 6.837964 9.903614 10.751460 5.199266 5.474107 10.139943 10.950930 4.469655 4.813313 12.017929 12.709098 2.615581 3.159950 12.471652 13.134252 2.548352 3.108038 9.955546 14.891796 14.308290 14.979858 1.785688 0.000000 8.940197 10.162539 9.248671 9.511197 7.337323 10.925979 6.092584 11.588670 4.777095 13.041291 3.538833 13.851931 2.203768 15.305619 1.105494 9.618346 8.845788 7.534617 7.433307 10.979856 11.615160 6.265367 6.254487 11.063266 11.673397 4.930989 4.938144 13.105402 13.623877 3.818628 3.818564 13.415149 13.917074 2.527186 2.530447 10.709871 15.833795 15.392818 15.920889 1.787055 1.787085 0.000000 C12H27O2P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.10096099999993 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:14.1,15.4/rA:42P4OO1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7668383 0.1280114 0.1145909 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= 11026 NPrTT= 53045 LenC2= 8800 LenP2D= 26624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.11D-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= 196 197 197 197 197 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -963.593350824523 -963.419146127028 0.174204697496 -963.850918420445 -0.431772293417 -962.510604987158 1.340313433287 -964.193157752623 -1.682552765464 -964.250297441343 -0.057139688720 -964.253238345936 -0.002940904593 -964.254024902907 -0.000786556971 -964.254068140667 -0.000043237761 -964.254189432722 -0.000121292055 -964.254185685308 0.000003747414 -964.254189956089 -0.000004270781 -964.254190029428 -0.000000073339 -964.254190048748 -0.000000019319 -964.254190052348 -0.000000003601 -964.254190052421 -0.000000000073 -964.254190052463 -0.000000000042 -964.254190052 17 9.598120004785e+02 -4.461830066624e+03 1.437199345811e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882393. IVT= 156370 IEndB= 156370 NGot= 939524096 MDV= 684473396 LenX= 684473396 LenY= 684428011 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259738272. 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 9.56D-15 1.00D-09 XBig12= 1.65D+02 4.56D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 9.56D-15 1.00D-09 XBig12= 5.17D+01 1.73D+00. 126 vectors produced by pass 2 Test12= 9.56D-15 1.00D-09 XBig12= 5.34D-02 5.80D-02. 124 vectors produced by pass 3 Test12= 9.56D-15 1.00D-09 XBig12= 1.71D-05 4.41D-04. 48 vectors produced by pass 4 Test12= 9.56D-15 1.00D-09 XBig12= 7.52D-10 3.47D-06. 3 vectors produced by pass 5 Test12= 9.56D-15 1.00D-09 XBig12= 6.36D-14 4.01D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 553 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.324 1.425 149.826 1.167 0.669 136.913 247.588 1.589 239.639 -1.996 2.051 269.589 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2076.800S 2017-06-13T01:38:40.000+02:00 -76.44847 -18.77018 -18.71627 -9.91541 -9.91509 -9.90643 -9.89887 -9.89664 -9.89273 -9.89131 -9.89108 -9.88868 -9.88738 -9.88128 -9.87902 -6.42191 -4.63987 -4.63733 -4.63587 -0.92625 -0.85008 -0.73872 -0.73271 -0.70734 -0.69883 -0.65959 -0.64426 -0.59898 -0.57869 -0.53934 -0.52909 -0.51763 -0.51501 -0.50796 -0.43958 -0.43603 -0.42373 -0.40866 -0.40082 -0.39814 -0.38222 -0.38131 -0.36975 -0.36133 -0.35924 -0.34975 -0.34842 -0.33791 -0.33449 -0.31968 -0.31636 -0.31011 -0.30445 -0.29356 -0.29018 -0.28758 -0.28680 -0.28385 -0.28057 -0.27814 -0.27493 -0.27392 -0.24911 -0.21673 -0.20390 -0.00439 0.02183 0.05634 0.06923 0.06994 0.07968 0.08781 0.09008 0.09338 0.09704 0.10704 0.11355 0.11607 0.13278 0.13715 0.13878 0.14490 0.14702 0.15001 0.15111 0.16453 0.16569 0.16849 0.17655 0.17810 0.18015 0.18220 0.18592 0.18814 0.19062 0.19444 0.19891 0.20758 0.21059 0.21965 0.23043 0.23360 0.23793 0.24313 0.24767 0.25079 0.25236 0.25320 0.27640 0.27859 0.28475 0.29581 0.30050 0.30340 0.31121 0.31259 0.31596 0.32922 0.33767 0.34328 0.35291 0.35684 0.35901 0.37161 0.37768 0.40009 0.41661 0.42548 0.43555 0.43939 0.44692 0.45924 0.47067 0.48345 0.48866 0.49186 0.51013 0.51334 0.52344 0.54186 0.55304 0.55793 0.61613 0.62640 0.66369 0.69440 0.72896 0.74578 0.77833 0.79451 0.80761 0.84289 0.85349 0.86126 0.86285 0.87324 0.90961 0.92246 0.93749 0.94938 0.95592 0.98584 0.99212 0.99385 0.99621 1.00292 1.00833 1.01548 1.03944 1.07105 1.08023 1.08302 1.08497 1.09161 1.10669 1.12986 1.14204 1.15213 1.15536 1.16129 1.17373 1.18723 1.18971 1.21665 1.22044 1.22492 1.24657 1.32372 1.35972 1.45395 1.49758 1.51363 1.64836 4.72165 4.75684 4.83245 6.36350 22.48891 22.49433 22.56653 22.57046 22.60646 22.61451 22.64201 22.64794 22.66563 22.67304 22.67772 22.68289 41.44917 41.54318 166.74577 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 P O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.125073 -0.694292 -0.661663 -0.753815 -0.743863 -0.320861 -0.336999 -0.351660 -0.349327 -0.353134 -0.353615 -0.355027 -0.354301 -0.694878 -0.694664 0.258722 0.259206 0.250843 0.275507 0.231793 0.219093 0.236623 0.201356 0.188000 0.187657 0.194207 0.189198 0.192695 0.189485 0.193749 0.186947 0.194841 0.194194 0.196566 0.194403 0.382725 0.210276 0.211264 0.215646 0.209566 0.211703 0.216759 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 P O O C C C C C C C C C C C C 1.125073 -0.311567 -0.661663 -0.235887 -0.217514 0.130025 0.100981 0.023998 0.034078 0.029047 0.027081 0.034008 0.036669 -0.057691 -0.056636 0.00000 -2.68006842e-01 -6.37443504e-01 -9.87444379e-01 2.03324224e+02 1.42489416e+00 1.49825846e+02 1.16690400e+00 6.68549220e-01 1.36912661e+02 -9.0990 -6.5983 -0.0013 -0.0011 -0.0010 5.7967 18.0217 20.6283 32.4534 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8158 19.5710 32.2989 45.7091 48.3014 64.0105 68.1986 75.4319 107.1461 110.5328 120.5948 128.2123 135.9445 141.1356 153.9292 193.5625 209.6496 226.2992 237.0624 249.8324 266.9875 278.1533 312.7829 345.8766 413.1586 421.7605 432.3792 482.5002 635.1791 689.9313 722.1368 725.9013 727.1312 739.6806 748.6114 778.3295 783.2380 862.1532 862.4021 889.3560 890.3810 957.1096 963.9591 970.7221 1002.6532 1007.0533 1020.2356 1024.6105 1030.8477 1058.3164 1067.1290 1069.2357 1077.6852 1080.7212 1097.8253 1113.6561 1116.4224 1190.1166 1193.0236 1216.6911 1218.0107 1237.0564 1241.9837 1263.6629 1264.5267 1279.6526 1282.4159 1286.0080 1286.9302 1299.0105 1300.5968 1316.6704 1318.0774 1348.7299 1352.3397 1353.0525 1356.2335 1389.2859 1389.7077 1415.4562 1420.4457 1462.2023 1464.1211 1464.9180 1467.7478 1472.9070 1475.8707 1476.2427 1478.2162 1481.3393 1484.1027 1487.9932 1489.8498 2953.9303 2954.1813 2958.0739 2958.7891 2967.7430 2968.6606 2972.6376 2972.6962 2974.9528 2986.2168 2991.3130 2991.6438 3002.2190 3005.9621 3006.6449 3007.2725 3027.0133 3030.5745 3042.9423 3047.6207 3069.2789 3069.3866 3071.6083 3072.1773 3076.3032 3078.6129 3592.9302 4.1116 2.8835 1.6011 1.9488 3.7794 3.6827 2.4019 3.1255 1.9252 1.8565 3.3533 2.5507 2.2874 2.2885 2.5962 3.0051 3.6576 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