Gaussian 09 GINC-KIMIK2024 CBGUSER 000051040 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.2121999999998 0 1 AuxInfo=1/0/N:6,7,8,23,12,13,18,19,9,10,20,21,15,11,17,5,22,14,16,4,1,2,3/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:45O1O1OCC3CCCC3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;;s9s11;s10s11;s1s11;s14;s2s15;s16;s17;s17;s18;s19;s3s20s21;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s15;s15;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10440.inp" -scrdir="/scratch/" chk=000051040.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 000051040 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 14 15 15 15 16 17 17 18 18 19 19 20 20 21 21 23 23 23 14 16 22 23 5 6 7 8 9 10 24 25 26 27 28 29 30 31 32 12 33 13 34 12 13 14 35 36 15 16 37 38 17 18 19 20 39 21 40 22 41 22 42 43 44 45 1.2466 1.2284 1.3609 1.4269 1.5377 1.5455 1.5439 1.5442 1.3725 1.3725 1.0964 1.0965 1.0973 1.0966 1.0954 1.0965 1.0953 1.0964 1.0965 1.3948 1.0846 1.3949 1.0824 1.3947 1.3949 1.4544 1.0854 1.0868 1.5372 1.5195 1.0962 1.0957 1.4911 1.3767 1.377 1.3948 1.0851 1.3948 1.0859 1.395 1.0866 1.3949 1.0848 1.0952 1.0954 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 5 5 5 6 6 7 4 4 9 4 4 4 24 24 25 4 4 4 27 27 28 4 4 4 30 30 31 5 5 12 5 5 13 12 12 13 9 9 11 10 10 11 1 1 11 14 14 14 16 16 37 2 2 15 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 3 3 20 3 3 3 43 43 44 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 6 7 8 7 8 8 9 10 10 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 12 33 33 13 34 34 13 14 14 11 35 35 11 36 36 11 15 15 16 37 38 37 38 38 15 17 17 18 19 19 20 39 39 21 40 40 22 41 41 22 42 42 20 21 21 43 44 45 44 45 45 117.075 113.8563 109.6601 109.6637 107.1742 107.1639 109.1977 118.3323 118.342 123.3257 111.999 111.9944 110.7372 108.7524 106.5389 106.5237 111.0923 112.4506 111.0862 107.4731 107.6554 106.8388 112.4526 111.0711 111.0963 106.8408 107.4833 107.6526 118.3401 122.9101 118.7498 118.3311 124.7622 116.9066 120.0089 120.0042 119.987 119.9972 117.3707 122.632 119.9969 118.6077 121.3953 120.4289 119.8152 119.7407 116.9019 106.1582 108.4302 108.1583 106.5446 110.639 122.472 118.9643 118.5478 118.6934 118.6675 122.6391 118.6857 122.7717 118.5335 118.6837 122.0161 119.2994 119.9992 119.6876 120.3127 119.9969 116.1705 123.8325 119.9924 120.0122 119.9953 111.5512 111.5517 107.1723 112.2761 106.9711 106.9639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 22 22 22 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 4 4 9 9 5 5 33 33 5 5 34 34 13 13 14 14 12 12 14 14 12 12 13 13 1 1 1 11 11 11 14 14 37 37 38 38 2 2 15 15 16 16 19 19 16 16 18 18 17 17 39 39 17 17 40 40 18 18 41 41 19 19 42 42 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 23 23 23 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 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 20 21 43 44 45 9 10 9 10 9 10 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 33 12 33 13 34 13 34 11 35 11 35 11 36 11 36 9 35 9 35 10 36 10 36 1 15 1 15 16 37 38 16 37 38 2 17 2 17 2 17 18 19 18 19 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 3 21 3 21 3 20 3 20 -179.9969 -0.0652 63.2797 -63.1748 -179.9433 -179.9497 0.0108 59.9946 -120.045 -59.9046 120.0559 61.2339 -61.254 -179.999 -177.3189 60.1932 -58.5518 -60.2105 177.3015 58.5566 57.7523 -62.751 177.5623 -66.2995 173.1972 53.5106 177.9357 57.4324 -62.2543 62.7742 -177.5456 -57.7464 -173.1784 -53.4982 66.301 -57.4069 62.2733 -177.9276 179.9632 -0.0477 0.0048 179.9939 -179.9596 0.0202 -0.0012 179.9785 -0.0044 179.9279 -179.994 -0.0617 -0.0028 179.9768 -179.9842 -0.0046 0.0006 -179.928 179.9822 0.0536 0.0031 -179.9759 -179.9785 0.0425 -178.5786 0.0005 1.403 179.9821 -2.8099 117.9096 -123.1849 178.6021 -60.6783 58.2272 -31.3668 150.1021 -151.0247 30.4441 90.002 -88.5292 -148.5891 31.4275 29.9946 -149.9889 -179.977 1.1396 0.0058 -178.8777 179.9869 0.323 0.0042 -179.6597 -0.0159 -179.775 178.9154 -0.8437 -0.004 -179.9127 179.6692 -0.2394 179.9479 0.0162 -0.2945 179.7738 -179.9378 -0.0061 -0.0365 179.8952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 270 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 12702 LenP2D= 39528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.32D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00233 0.00255 0.00334 0.00602 0.00705 0.01148 0.01252 0.01575 0.01712 0.01953 0.02006 0.02027 0.02133 0.02152 0.02156 0.02157 0.02165 0.02177 0.02200 0.02202 0.02233 0.02272 0.02294 0.02324 0.02353 0.02423 0.02458 0.03099 0.03646 0.05073 0.05134 0.05266 0.05375 0.05393 0.05526 0.05529 0.05616 0.05644 0.05779 0.06330 0.09753 0.10004 0.10727 0.12176 0.14651 0.14947 0.15503 0.15624 0.15864 0.15943 0.15978 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16008 0.16017 0.16021 0.16054 0.16079 0.16106 0.16212 0.16451 0.18109 0.21587 0.21998 0.22077 0.22437 0.23089 0.23597 0.24278 0.24594 0.24846 0.24993 0.25183 0.25750 0.27850 0.28078 0.28181 0.28356 0.28985 0.29640 0.31865 0.32042 0.33905 0.33976 0.34057 0.34064 0.34076 0.34085 0.34090 0.34110 0.34163 0.34205 0.34215 0.34219 0.34264 0.34319 0.34782 0.35155 0.35221 0.35247 0.35387 0.35403 0.35638 0.35708 0.36278 0.39070 0.40244 0.42059 0.42582 0.42739 0.44288 0.45143 0.46127 0.46452 0.46634 0.47124 0.48941 0.49919 0.50041 0.51509 0.56040 0.84452 0.90104 RFO step: Lambda=-1.72389865D-08. 1 2 0.00115929 0.00000048 0.00000027 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 2.39821 2.40085 2.63672 2.77458 2.92132 2.92936 2.94683 2.94714 2.69017 2.68702 2.08946 2.08948 2.08860 2.08875 2.08714 2.09029 2.08693 2.09047 2.08865 2.65847 2.07078 2.65857 2.06669 2.68912 2.68474 2.82097 2.06971 2.06981 2.91893 2.92195 2.08281 2.08246 2.81194 2.69682 2.68743 2.64991 2.06913 2.65513 2.06958 2.68326 2.06698 2.68699 2.06718 2.09126 2.09124 2.07752 2.06140 1.96382 1.90621 1.90494 1.89074 1.88954 1.90794 2.09108 2.14220 2.04990 1.95125 1.95186 1.91051 1.89245 1.87747 1.87737 1.93516 1.95045 1.92026 1.88297 1.88990 1.88316 1.95120 1.92030 1.93528 1.88280 1.88223 1.89004 2.12586 2.08938 2.06794 2.11622 2.09337 2.07359 2.06889 2.14504 2.06924 2.09712 2.08384 2.10176 2.10835 2.11277 2.06207 2.12078 2.08255 2.07981 1.99169 1.86250 1.92168 1.92186 1.86139 1.90399 2.08096 2.12360 2.07855 2.14610 2.06573 2.07134 2.10318 2.10194 2.07763 2.11825 2.05882 2.10612 2.09519 2.11908 2.06891 2.07922 2.09013 2.11383 2.01118 2.17288 2.09913 1.94056 1.94036 1.83194 1.91661 1.91626 1.91649 3.14150 -0.00040 1.07467 -1.06656 -3.13762 -3.13478 0.00380 1.04813 -2.09648 -1.03687 2.10170 1.06260 -1.06329 3.14112 -3.11140 1.04589 -1.03288 -1.04417 3.11313 1.03436 1.07743 -1.02400 -3.11558 -1.06710 3.11466 1.02308 -3.12261 1.05914 -1.03244 1.03828 3.12992 -1.06280 -3.10192 -1.01028 1.08018 -1.04565 1.04599 3.13645 -3.13888 0.00646 0.00557 -3.13227 -3.13909 0.00171 -0.00044 3.14035 -0.00476 -3.11361 3.13312 0.02428 -0.00550 3.13628 3.13688 -0.00453 -0.00124 3.10726 -3.13675 -0.02824 0.00630 -3.13547 -3.14111 0.00030 3.06215 -0.09019 -0.07335 3.05750 -1.79340 0.33343 2.39754 1.35870 -2.79766 -0.73354 -1.79922 1.35538 2.39015 -0.73844 0.32659 -2.80201 3.06616 -0.07135 -0.08876 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0.00002 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00072 -0.00077 0.00102 0.00103 0.00101 0.00056 0.00033 0.00048 0.00025 0.00058 0.00035 -0.00063 -0.00065 -0.00064 -0.00059 -0.00061 -0.00060 -0.00061 -0.00063 -0.00061 0.00027 0.00026 0.00027 0.00019 0.00018 0.00019 0.00017 0.00016 0.00017 0.00004 0.00004 0.00003 0.00009 0.00009 0.00008 0.00013 0.00013 0.00012 -0.00007 -0.00007 0.00015 0.00015 0.00009 0.00000 -0.00013 -0.00022 -0.00009 -0.00006 -0.00010 -0.00006 0.00007 -0.00001 0.00016 0.00008 0.00003 -0.00001 0.00005 0.00001 -0.00002 0.00006 -0.00004 0.00004 -0.00051 -0.00035 -0.00049 -0.00033 0.00044 0.00045 0.00048 0.00028 0.00030 0.00032 -0.00018 0.00016 -0.00021 0.00014 -0.00015 0.00020 -0.00036 -0.00030 -0.00072 -0.00066 0.00002 -0.00001 -0.00005 -0.00007 0.00002 0.00002 0.00009 0.00008 -0.00004 -0.00003 -0.00002 -0.00001 -0.00003 0.00002 -0.00003 0.00003 0.00005 0.00010 0.00004 0.00009 -0.00001 -0.00006 -0.00007 -0.00012 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00009 -0.00004 -0.00006 0.00004 0.00002 -0.00005 -0.00004 0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00007 -0.00007 -0.00001 -0.00006 0.00000 0.00005 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00076 -0.00082 0.00106 0.00107 0.00105 0.00042 0.00019 0.00033 0.00011 0.00045 0.00023 -0.00068 -0.00070 -0.00068 -0.00064 -0.00066 -0.00064 -0.00067 -0.00068 -0.00067 0.00032 0.00032 0.00032 0.00021 0.00020 0.00021 0.00019 0.00019 0.00019 0.00002 0.00002 0.00001 0.00010 0.00010 0.00010 0.00013 0.00014 0.00013 -0.00008 -0.00005 0.00014 0.00016 0.00010 0.00000 -0.00012 -0.00022 -0.00009 0.00001 -0.00011 -0.00002 0.00006 -0.00003 0.00015 0.00007 0.00002 -0.00008 0.00008 -0.00002 0.00000 0.00008 -0.00006 0.00002 -0.00051 -0.00042 -0.00045 -0.00036 0.00047 0.00056 0.00054 0.00037 0.00047 0.00044 0.00002 0.00036 -0.00002 0.00032 -0.00001 0.00033 -0.00059 -0.00046 -0.00094 -0.00081 0.00008 0.00002 -0.00005 -0.00011 -0.00002 0.00000 0.00010 0.00013 -0.00006 -0.00006 0.00000 0.00000 -0.00005 0.00004 -0.00008 0.00001 0.00006 0.00012 0.00005 0.00012 0.00000 -0.00006 -0.00008 -0.00015 2.39822 2.40086 2.63673 2.77456 2.92131 2.92940 2.94682 2.94712 2.69017 2.68703 2.08947 2.08947 2.08860 2.08875 2.08715 2.09029 2.08693 2.09048 2.08866 2.65847 2.07079 2.65857 2.06669 2.68911 2.68476 2.82096 2.06972 2.06981 2.91894 2.92196 2.08282 2.08245 2.81192 2.69684 2.68742 2.64990 2.06911 2.65514 2.06958 2.68326 2.06698 2.68698 2.06719 2.09127 2.09124 2.07752 2.06137 1.96391 1.90618 1.90487 1.89078 1.88956 1.90789 2.09105 2.14225 2.04989 1.95124 1.95186 1.91050 1.89247 1.87747 1.87736 1.93517 1.95044 1.92024 1.88297 1.88990 1.88317 1.95120 1.92029 1.93526 1.88281 1.88224 1.89005 2.12587 2.08937 2.06793 2.11623 2.09339 2.07356 2.06889 2.14501 2.06926 2.09712 2.08387 2.10172 2.10834 2.11278 2.06207 2.12081 2.08252 2.07981 1.99172 1.86247 1.92169 1.92193 1.86132 1.90398 2.08090 2.12360 2.07860 2.14609 2.06573 2.07136 2.10317 2.10190 2.07768 2.11823 2.05884 2.10611 2.09518 2.11910 2.06890 2.07922 2.09013 2.11383 2.01118 2.17287 2.09914 1.94055 1.94038 1.83194 1.91660 1.91626 1.91650 3.14074 -0.00122 1.07572 -1.06549 -3.13658 -3.13436 0.00399 1.04846 -2.09638 -1.03642 2.10193 1.06192 -1.06399 3.14044 -3.11204 1.04523 -1.03353 -1.04483 3.11244 1.03368 1.07775 -1.02368 -3.11526 -1.06689 3.11486 1.02328 -3.12242 1.05933 -1.03225 1.03830 3.12994 -1.06279 -3.10182 -1.01017 1.08028 -1.04552 1.04613 3.13658 -3.13895 0.00642 0.00571 -3.13211 -3.13899 0.00171 -0.00056 3.14013 -0.00485 -3.11360 3.13301 0.02426 -0.00544 3.13625 3.13703 -0.00446 -0.00123 3.10718 -3.13667 -0.02826 0.00630 -3.13539 -3.14117 0.00032 3.06164 -0.09061 -0.07380 3.05714 -1.79293 0.33399 2.39808 1.35908 -2.79719 -0.73310 -1.79920 1.35573 2.39014 -0.73812 0.32658 -2.80168 3.06557 -0.07181 -0.08970 3.05610 -3.14143 -0.03166 -0.00405 3.10572 -3.13607 0.00442 0.00955 -3.13315 -0.00517 3.13304 -3.11538 0.02283 -0.00564 3.13654 3.13709 -0.00392 -3.13276 0.00919 0.01212 -3.12912 3.13818 -0.00380 -0.00401 3.13720 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.005904 0.001159 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.217194e-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 R42 R43 R44 R45 R46 1 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 14 15 15 15 16 17 17 18 18 19 19 20 20 21 21 23 23 23 14 16 22 23 5 6 7 8 9 10 24 25 26 27 28 29 30 31 32 12 33 13 34 12 13 14 35 36 15 16 37 38 17 18 19 20 39 21 40 22 41 22 42 43 44 45 1.2691 1.2705 1.3953 1.4682 1.5459 1.5502 1.5594 1.5596 1.4236 1.4219 1.1057 1.1057 1.1052 1.1053 1.1045 1.1061 1.1044 1.1062 1.1053 1.4068 1.0958 1.4069 1.0936 1.423 1.4207 1.4928 1.0952 1.0953 1.5446 1.5462 1.1022 1.102 1.488 1.4271 1.4221 1.4023 1.0949 1.405 1.0952 1.4199 1.0938 1.4219 1.0939 1.1066 1.1066 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 5 5 5 6 6 7 4 4 9 4 4 4 24 24 25 4 4 4 27 27 28 4 4 4 30 30 31 5 5 12 5 5 13 12 12 13 9 9 11 10 10 11 1 1 11 14 14 14 16 16 37 2 2 15 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 3 3 20 3 3 3 43 43 44 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 6 7 8 7 8 8 9 10 10 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 12 33 33 13 34 34 13 14 14 11 35 35 11 36 36 11 15 15 16 37 38 37 38 38 15 17 17 18 19 19 20 39 39 21 40 40 22 41 41 22 42 42 20 21 21 43 44 45 44 45 45 118.1094 112.5187 109.218 109.1449 108.3315 108.2628 109.3169 119.8103 122.7388 117.4507 111.7983 111.8332 109.4639 108.4294 107.5714 107.5653 110.8764 111.7523 110.0227 107.886 108.283 107.8974 111.7956 110.0249 110.8834 107.8766 107.8436 108.2915 121.8029 119.7126 118.4842 121.2506 119.9415 118.8079 118.5385 122.9018 118.5588 120.1563 119.395 120.4218 120.7994 121.0529 118.1477 121.5117 119.3214 119.1641 114.1153 106.7136 110.1044 110.1145 106.6496 109.0904 119.23 121.6734 119.0922 122.9627 118.3577 118.6793 120.5034 120.4323 119.0397 121.3667 117.9616 120.6716 120.0457 121.4141 118.5399 119.1308 119.7555 121.1137 115.2322 124.4968 120.271 111.1858 111.1746 104.9627 109.8136 109.7938 109.807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 22 22 22 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 4 4 9 9 5 5 33 33 5 5 34 34 13 13 14 14 12 12 14 14 12 12 13 13 1 1 1 11 11 11 14 14 37 37 38 38 2 2 15 15 16 16 19 19 16 16 18 18 17 17 39 39 17 17 40 40 18 18 41 41 19 19 42 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 22 22 23 23 23 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 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 20 21 43 44 45 9 10 9 10 9 10 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 33 12 33 13 34 13 34 11 35 11 35 11 36 11 36 9 35 9 35 10 36 10 36 1 15 1 15 16 37 38 16 37 38 2 17 2 17 2 17 18 19 18 19 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 3 21 3 21 3 20 3 179.9946 -0.0229 61.5739 -61.1091 -179.7726 -179.6094 0.2178 60.0531 -120.1197 -59.4086 120.4186 60.8825 -60.9221 179.9731 -178.2703 59.9251 -59.1798 -59.8263 178.3691 59.2642 61.7322 -58.6708 -178.5098 -61.1401 178.4569 58.6179 -178.9126 60.6844 -59.1546 59.4889 179.3313 -60.8942 -177.7271 -57.8847 61.8897 -59.9115 59.9309 179.7054 -179.8445 0.3704 0.3193 -179.4658 -179.8564 0.098 -0.0254 179.929 -0.273 -178.3966 179.5147 1.3911 -0.3151 179.6955 179.73 -0.2594 -0.0713 178.0329 -179.7224 -1.6182 0.3609 -179.6493 -179.9726 0.0172 175.4483 -5.1674 -4.2027 175.1816 -102.7541 19.1039 137.3691 77.848 -160.2941 -42.0289 -103.0877 77.6573 136.9457 -42.3093 18.712 -160.5431 175.6783 -4.0882 -5.0856 175.148 -179.9953 -1.8151 -0.2296 177.9507 -179.682 0.253 0.5413 -179.5237 -0.2929 179.5131 -178.4982 1.3078 -0.3205 179.7085 179.7462 -0.2248 -179.497 0.5197 0.6915 -179.2918 179.8044 -0.214 -0.225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 288.2121999999998 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AuxInfo=1/0/N:6,7,8,23,12,13,18,19,9,10,20,21,15,11,17,5,22,14,16,4,1,2,3/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:45O1O1OCC3CCCC3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;;s9s11;s10s11;s1s11;s14;s2s15;s16;s17;s17;s18;s19;s3s20s21;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s15;s15;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.462556 0.000000 6.714421 6.464991 0.000000 6.638958 6.918536 11.702737 0.000000 5.117465 5.636871 10.352862 1.545896 0.000000 7.163937 8.158790 12.394977 1.550150 2.574550 0.000000 7.414884 7.421749 12.750815 1.559398 2.531506 2.520960 0.000000 7.384369 6.944040 11.639785 1.559561 2.530492 2.520000 2.544192 0.000000 4.863982 4.423861 9.742743 2.569911 1.423579 3.901373 3.087683 3.080536 0.000000 4.247722 5.888625 9.861052 2.605599 1.421908 2.918119 3.655794 3.657012 2.432006 0.000000 2.412338 3.750693 8.029564 4.417488 2.871976 5.233417 5.134350 5.132994 2.452639 2.458550 0.000000 3.708748 3.300353 8.606538 3.878306 2.473156 5.046489 4.397015 4.393130 1.406800 2.821226 1.423021 0.000000 2.841418 5.101193 8.735058 3.897714 2.465081 4.323533 4.813037 4.811782 2.808662 1.406855 1.420705 2.444405 0.000000 1.269079 3.428113 6.987660 5.909741 4.363952 6.672005 6.583380 6.580841 3.840177 3.807590 1.492794 2.561492 2.504915 0.000000 2.432357 2.433819 6.621534 6.824686 5.321004 7.803998 7.315333 7.352205 4.430770 5.076589 2.619471 3.024592 3.909551 1.544633 0.000000 3.425429 1.270473 5.717472 7.189692 5.766562 8.270597 7.799325 7.394353 4.740280 5.707241 3.368786 3.428675 4.675322 2.593909 1.546231 0.000000 3.742083 2.411140 4.229589 8.216938 6.791637 9.174856 8.997477 8.329813 5.915735 6.557152 4.336295 4.652123 5.442338 3.362951 2.615802 1.488017 0.000000 3.289185 3.711995 3.675814 8.788462 7.305558 9.564157 9.644512 9.049919 6.634758 6.796425 4.651921 5.341438 5.536242 3.422233 3.022319 2.561563 1.427096 0.000000 5.094097 2.836915 3.746834 8.915354 7.598540 9.930437 9.735143 8.792426 6.664262 7.509447 5.443239 5.537486 6.528837 4.671046 3.906469 2.499376 1.422129 2.450920 0.000000 4.406574 4.866786 2.377422 9.914953 8.467996 10.611991 10.868680 10.087051 7.869587 7.896850 5.912237 6.632856 6.659616 4.729427 4.423822 3.837824 2.456527 1.402272 2.821644 0.000000 5.891924 4.241677 2.493171 10.036195 8.731440 10.953071 10.956935 9.863764 7.902497 8.529599 6.564330 6.800418 7.517402 5.710925 5.079086 3.804829 2.465092 2.838845 1.405032 2.464438 0.000000 5.601765 5.081783 1.395292 10.496838 9.123930 11.269570 11.480109 10.468403 8.440442 8.702345 6.762714 7.274831 7.572675 5.731234 5.283857 4.324721 2.837598 2.444668 2.437414 1.419920 1.421896 0.000000 7.996879 7.133769 1.468242 12.509973 11.234782 13.255388 13.570754 12.284430 10.568704 10.862037 9.079806 9.503446 9.824288 8.144466 7.694017 6.596868 5.148136 4.898993 4.298785 3.728623 2.894991 2.456221 0.000000 6.964549 8.165307 11.875541 2.213250 2.860633 1.105695 3.505922 2.778276 4.211831 2.871530 5.223767 5.214547 4.195654 6.593879 7.817962 8.194440 8.942221 9.251487 9.652928 10.195578 10.571526 10.824324 12.718269 0.000000 6.986879 8.457122 12.654387 2.213698 2.861478 1.105707 2.780886 3.505539 4.216232 2.869652 5.224655 5.217352 4.196029 6.595534 7.793757 8.455427 9.387488 9.665734 10.271436 10.746896 11.305376 11.524898 13.609035 1.793921 0.000000 8.263346 9.041249 13.374454 2.183187 3.521927 1.105241 2.738464 2.737918 4.734237 4.016140 6.284264 5.979714 5.422817 7.740549 8.823073 9.239883 10.163997 10.606941 10.858084 11.646423 11.884821 12.254402 14.184874 1.783811 1.783752 0.000000 7.222572 7.704107 12.984474 2.209500 2.798501 2.778933 1.105318 3.516942 3.431693 3.610358 5.094959 4.548352 4.684471 6.475416 7.263790 7.955860 9.182277 9.719155 10.051367 10.978816 11.282538 11.708590 13.897345 3.810126 2.580815 3.108273 0.000000 7.401574 6.826465 12.508269 2.219936 2.786445 3.502657 1.104465 2.813041 2.792581 4.079326 5.043214 4.056972 5.032692 6.430631 6.940675 7.339949 8.616648 9.389426 9.294280 10.649821 10.572643 11.196878 13.278875 4.386764 3.812388 3.755585 1.786459 0.000000 8.482480 8.396720 13.709419 2.199190 3.497400 2.745274 1.106133 2.774871 4.104256 4.578573 6.207133 5.454438 5.819930 7.668762 8.402604 8.831392 10.012816 10.684649 10.690034 11.884840 11.897025 12.454065 14.485909 3.765756 3.101815 2.497231 1.792307 1.787247 0.000000 7.381123 6.295671 11.346359 2.220542 2.792339 3.501990 2.807398 1.104357 2.792378 4.088544 5.052132 4.062079 5.041239 6.438779 6.991210 6.904195 7.904322 8.768641 8.278114 9.835616 9.406696 10.132928 11.927042 3.812948 4.387030 3.751725 3.832391 2.624681 3.135833 0.000000 8.454552 7.981379 12.680046 2.199434 3.496897 2.738055 2.781418 1.106230 4.102793 4.576604 6.206455 5.454450 5.816731 7.666974 8.437151 8.478145 9.417999 10.150396 9.839814 11.172691 10.897937 11.526425 13.285969 3.089437 3.760777 2.489798 3.795070 3.154961 2.552690 1.787003 0.000000 7.158883 6.880540 11.030503 2.209696 2.790389 2.784101 3.516990 1.105269 3.409911 3.607584 5.082233 4.530080 4.674861 6.460111 7.315320 7.246018 8.011276 8.666542 8.409764 9.596901 9.373179 9.930167 11.644188 2.584820 3.813788 3.117432 4.381523 3.833157 3.793601 1.785850 1.792441 0.000000 5.823783 4.598195 10.300873 2.762845 2.184898 4.277167 2.935885 2.918606 1.095811 3.431560 3.435689 2.156456 3.904322 4.715042 5.045409 5.176488 6.413922 7.299270 7.008108 8.531775 8.290286 8.979086 11.022689 4.712349 4.721020 4.914104 3.496975 2.308849 3.826557 2.291270 3.820456 3.461129 0.000000 4.881258 6.937542 10.499693 2.825889 2.184079 2.516589 3.934191 3.938341 3.431308 1.093648 3.439326 3.914716 2.158271 4.662894 6.031693 6.695202 7.444142 7.557998 8.397733 8.574803 9.335345 9.414661 11.521518 2.295551 2.288712 3.599125 3.803809 4.598387 4.693301 4.608841 4.691362 3.810168 4.348810 0.000000 4.064449 2.432664 8.325012 4.735686 3.455900 6.019477 5.086878 5.067074 2.165910 3.916050 2.191558 1.095242 3.444127 2.805722 2.664006 2.826046 4.200372 5.101048 4.988746 6.417743 6.335825 6.950732 9.149942 6.220994 6.233101 6.893646 5.287646 4.539929 6.111272 4.525904 6.099533 5.241972 2.467111 5.009586 0.000000 2.484560 5.712450 8.543803 4.787260 3.461325 4.947097 5.733500 5.731185 3.903819 2.183716 2.164771 3.429298 1.095295 2.673459 4.208721 5.070628 5.619492 5.430593 6.778804 6.443340 7.627904 7.477635 9.722016 4.687165 4.688119 6.049546 5.505507 6.043340 6.703715 6.050998 6.698207 5.495155 4.999366 2.498925 4.341353 0.000000 2.509371 3.233825 6.383446 7.796821 6.274910 8.695454 8.264057 8.398623 5.465654 5.887579 3.479615 4.067563 4.618296 2.140069 1.102177 2.185812 2.790597 2.792341 4.142174 4.117329 5.139967 5.124715 7.548949 8.690498 8.599150 9.738364 8.123485 7.917886 9.362421 8.073292 9.483584 8.345797 6.108359 6.768100 3.738210 4.700532 0.000000 3.233672 2.507724 7.595791 6.587873 5.158573 7.682724 6.853640 7.165025 4.124189 5.133519 2.791639 2.792471 4.142952 2.184136 1.101989 2.140473 3.475478 4.065875 4.613688 5.459494 5.886866 6.236712 8.600270 7.849949 7.651822 8.651020 6.769722 6.369071 7.935192 6.722939 8.209852 7.291593 4.592704 6.143366 2.238867 4.621563 1.795455 0.000000 2.421674 4.068728 4.534720 8.504967 6.981780 9.195494 9.317471 8.949617 6.417193 6.332640 4.199220 5.099321 4.986653 2.819664 2.663483 2.808081 2.195095 1.094935 3.449660 2.157744 3.933434 3.431333 5.853145 8.917361 9.178961 10.270004 9.275957 9.128956 10.382887 8.752373 10.053230 8.618219 7.184684 7.045649 4.993502 4.752505 2.241967 3.738297 0.000000 5.702012 2.474649 4.660408 8.718382 7.496525 9.847167 9.459306 8.468101 6.445200 7.613138 5.615803 5.427977 6.773982 5.062487 4.201746 2.664466 2.163886 3.434017 1.095176 3.916530 2.177939 3.438545 4.975730 9.634669 10.264917 10.712844 9.858427 8.926905 10.370312 7.842066 9.476572 8.146188 6.622010 8.556053 4.750778 7.183764 4.617004 4.691248 4.344408 0.000000 4.627771 5.846958 2.555159 10.498273 9.039609 11.075377 11.483983 10.758835 8.561597 8.322330 6.448036 7.329775 7.041970 5.207734 5.076952 4.739190 3.457059 2.182123 3.915058 1.093799 3.444248 2.167170 4.021237 10.615327 11.137789 12.130607 11.526262 11.339935 12.506734 10.592207 11.841769 10.239721 9.303353 8.904427 7.215117 6.660568 4.628025 6.139832 2.504087 5.010065 0.000000 6.942676 4.882585 2.785586 10.674551 9.446775 11.624586 11.602376 10.362865 8.587022 9.338547 7.455734 7.568169 8.409229 6.702462 6.038539 4.666272 3.450942 3.932714 2.167105 3.461753 1.093906 2.196795 2.592126 11.226765 12.051807 12.509521 12.003894 11.181030 12.498584 9.854439 11.356753 9.846408 8.879626 10.146082 7.055807 8.573255 6.152735 6.772244 5.027300 2.506621 4.352831 0.000000 8.079881 7.012523 2.134201 12.058686 10.865289 12.793188 13.171011 11.717776 10.232940 10.555496 8.927141 9.272851 9.622959 8.148839 7.790731 6.596913 5.209621 5.137438 4.231709 4.101595 2.886609 2.783686 1.106649 12.220057 13.222512 13.677629 13.571615 12.894233 14.037739 11.364918 12.681228 11.029398 10.646050 11.196104 8.954939 9.582466 7.799058 8.680085 6.128036 4.777813 4.518546 2.391735 0.000000 8.362738 7.019296 2.134053 12.844436 11.558928 13.693917 13.815294 12.604317 10.773710 11.281172 9.361748 9.674544 10.233848 8.397564 7.750222 6.584022 5.199027 5.130099 4.223584 4.099274 2.880416 2.780260 1.106638 13.227433 14.054497 14.618079 14.149011 13.439636 14.739597 12.159521 13.609741 12.033228 11.151184 12.014935 9.202320 10.207807 7.581442 8.571506 6.129376 4.770795 4.522640 2.387226 1.810951 0.000000 8.734008 8.188826 2.048871 13.416875 12.139831 14.093322 14.517209 13.208607 11.535123 11.692596 9.965073 10.468399 10.636684 8.993975 8.608965 7.591839 6.121118 5.711059 5.361794 4.425597 3.964955 3.326053 1.099375 13.510888 14.426535 15.029028 14.824407 14.265042 15.431935 12.896505 14.204712 12.529836 12.028493 12.297598 10.158941 10.453277 8.395426 9.548904 6.583232 6.070390 4.475326 3.686477 1.804794 1.804930 0.000000 0.5805940 0.0902909 0.0888003 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= 256 256 256 256 256 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 13212 LenP2D= 41019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.08D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 253 253 253 253 253 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -999.157910886728 -999.122313923286 0.035596963442 -999.443825558743 -0.321511635457 -999.520288990182 -0.076463431439 -999.632173399562 -0.111884409380 -999.638822076124 -0.006648676562 -999.640346521650 -0.001524445527 -999.640490179248 -0.000143657598 -999.640520927920 -0.000030748672 -999.640500849432 0.000020078488 -999.640500785338 0.000000064093 -999.640501240647 -0.000000455309 -999.640501319201 -0.000000078554 -999.640501355361 -0.000000036159 -999.640501357649 -0.000000002289 -999.640501357769 -0.000000000120 -999.640501357828 -0.000000000058 -999.640501357852 -0.000000000025 -999.640501358 18 9.962249707917e+02 -5.805442903102e+03 2.071567310373e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.10161735e-01 -1.96066891e+00 2.72838700e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000459329 0.023874242 0.011747032 0.001861948 0.049290976 -0.009919791 0.005376747 -0.032425795 -0.007884703 -0.011130295 -0.004867954 0.000126594 -0.064874916 -0.022170304 0.003386874 0.001170453 0.001318018 0.000274673 0.001597077 -0.003324584 0.002631809 0.000485011 -0.000838038 -0.004226666 0.029477329 -0.008566774 -0.007996156 0.020061559 0.030373892 0.007123821 0.007914303 -0.005640337 -0.004700387 -0.003289766 -0.018869477 -0.006150483 -0.009649013 0.012918150 0.006311253 0.023974032 0.010474844 -0.002949047 -0.003950148 -0.003203142 0.004876724 0.001131703 -0.020304440 0.005345103 -0.045865878 0.020040062 -0.002469675 0.012271132 -0.028900918 -0.002459880 0.022621315 0.004781280 0.008030715 -0.005737217 -0.018672062 -0.009330995 -0.002721680 0.024595105 0.006554135 0.001800477 0.010848438 0.004091944 0.019920706 -0.005062880 0.005653072 0.000296199 0.005613276 -0.002986198 0.001809011 0.002673395 0.005449063 -0.003262011 -0.004888141 -0.001150267 0.001710862 0.001797535 0.005565888 0.005010092 -0.003850878 -0.002559817 -0.006286497 -0.001349205 -0.000622059 0.005060896 -0.004073082 -0.001919484 -0.005990054 -0.002122346 0.001460918 0.000142912 0.005014367 -0.003540674 -0.004157663 -0.005488808 -0.001149840 -0.007968385 -0.001573232 0.000743853 0.007318317 0.000027113 -0.001203767 0.007349525 0.004512867 0.000268936 -0.000144357 -0.010155774 -0.002556301 -0.003502774 -0.008111223 -0.005602154 -0.005738878 -0.000844479 -0.001629889 -0.004462284 0.005449382 -0.000848120 0.003607219 -0.005500906 -0.000892894 0.006253436 -0.002122289 0.002087989 -0.001697672 0.006799326 0.005690946 0.000726461 0.008765439 -0.001096487 0.001021437 -0.006240637 -0.001575609 0.064874916 0.012383808 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -999.685954666465 -999.685960040608 -0.000005374143 -999.685960018333 0.000000022275 -999.685960055737 -0.000000037403 -999.685960058987 -0.000000003250 -999.685960060152 -0.000000001166 -999.685960060230 -0.000000000078 -999.685960060245 -0.000000000015 -999.685960060 8 9.946212647533e+02 -5.845289974591e+03 2.092562697943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808023 -18.754550 -18.752305 -9.992921 -9.991666 -9.980994 -9.961578 -9.925863 -9.922887 -9.918490 -9.918063 -9.917766 -9.917447 -9.916133 -9.911789 -9.910907 -9.910460 -9.909741 -9.907386 -9.907232 -9.886920 -9.886870 -9.886452 -0.983925 -0.950195 -0.945454 -0.788472 -0.787284 -0.745633 -0.714744 -0.698171 -0.688678 -0.679806 -0.669385 -0.647341 -0.620426 -0.618519 -0.582022 -0.564170 -0.559828 -0.546081 -0.513442 -0.499302 -0.494260 -0.485391 -0.455457 -0.441640 -0.427770 -0.424747 -0.423149 -0.411969 -0.406543 -0.401092 -0.393715 -0.388849 -0.384938 -0.380056 -0.378376 -0.372051 -0.369900 -0.361833 -0.352604 -0.351283 -0.344722 -0.341559 -0.334075 -0.331021 -0.323662 -0.322158 -0.319333 -0.309243 -0.307372 -0.291849 -0.289221 -0.287961 -0.282355 -0.278786 -0.238895 -0.231956 -0.223821 -0.212391 -0.206958 -0.199686 -0.102364 -0.084522 -0.046521 -0.040812 -0.007157 0.000354 0.032948 0.071591 0.082287 0.090598 0.095318 0.098071 0.102885 0.108839 0.113840 0.118926 0.122130 0.129119 0.131187 0.138626 0.142174 0.146115 0.151545 0.155836 0.159198 0.159426 0.162018 0.162748 0.166162 0.172556 0.173810 0.179206 0.180086 0.189789 0.199511 0.204420 0.207936 0.210734 0.213245 0.220778 0.221677 0.226115 0.233910 0.236392 0.247027 0.258544 0.262702 0.273025 0.275477 0.278760 0.281798 0.284800 0.285906 0.288910 0.292211 0.300355 0.305794 0.312506 0.316430 0.323570 0.331417 0.335566 0.338286 0.348695 0.355894 0.357553 0.365287 0.369131 0.370781 0.374620 0.382205 0.386478 0.387345 0.390654 0.393352 0.397124 0.403278 0.409919 0.412477 0.420967 0.425467 0.426012 0.434063 0.442156 0.445624 0.449377 0.458179 0.462608 0.473708 0.474800 0.486586 0.491515 0.501641 0.511601 0.517192 0.520626 0.543817 0.564234 0.586144 0.591711 0.596590 0.611209 0.615058 0.620185 0.633697 0.642867 0.657007 0.663344 0.687085 0.697458 0.712465 0.735601 0.740665 0.747138 0.772824 0.774640 0.801707 0.808458 0.817079 0.830980 0.844513 0.861950 0.868391 0.877828 0.899259 0.917569 0.919262 0.941794 0.949068 0.953998 0.964483 0.971945 0.979951 1.001044 1.017365 1.032254 1.036299 1.046719 1.054977 1.062421 1.067139 1.077877 1.087307 1.098127 1.117929 1.128063 1.139230 1.142843 1.150269 1.153018 1.164614 1.177528 1.200460 1.212609 1.224121 1.249819 1.256656 1.291269 1.330705 1.344612 1.368231 1.407612 1.467319 1.479786 1.514811 1.692062 1.717633 1.767715 22.278638 22.368314 22.494297 22.501682 22.516618 22.557941 22.562753 22.573408 22.579359 22.618681 22.627574 22.632160 22.644889 22.664203 22.688983 22.708686 22.721450 22.754344 22.778105 22.798052 41.541924 41.549584 41.555488 29.116330 29.117003 29.117078 15.956247 15.956405 15.957004 15.958242 15.960338 15.955302 15.954291 15.953544 15.953976 15.953296 15.954207 15.954043 15.953473 15.953553 15.953837 15.953825 15.953752 15.956477 15.956284 15.956617 2.547011 2.587164 2.639508 1.472662 1.557464 1.427981 1.649857 1.607432 1.621772 1.606306 1.618021 1.642098 1.338206 1.336708 1.623149 1.609370 1.534931 1.488582 1.573742 1.362789 1.199203 1.673700 1.415559 1.332630 1.273109 1.180145 1.306141 1.302139 1.272582 1.218535 0.969511 1.467599 1.274290 1.220013 1.623925 1.308818 1.515370 1.402575 1.040561 1.226443 1.788693 1.421374 1.171088 1.514017 1.528159 1.093836 1.476428 1.407501 1.464837 1.309679 1.784898 1.577773 1.664081 1.417729 1.143502 1.151592 1.392940 2.324365 1.790258 2.365159 1.814728 1.872651 1.400185 1.393102 1.736569 1.855178 1.932345 1.052273 1.198793 1.321887 1.222456 1.490207 1.775805 1.225735 1.198281 1.119160 1.204569 1.266463 1.342422 1.328614 1.519249 1.366051 1.481499 1.277310 1.240160 1.266906 1.146047 1.202007 1.202860 1.125243 1.124324 1.486190 1.479376 1.203653 1.196645 1.284418 1.245798 1.374605 1.304618 1.385849 1.146494 1.657831 1.513362 1.756271 1.420842 1.694692 1.374922 1.543972 1.620287 1.502263 1.379573 1.402974 1.376278 1.229898 1.764164 1.732046 1.240544 1.650207 1.504413 1.550056 1.958427 1.815225 1.584593 1.723948 1.556667 1.914836 1.807269 1.896064 1.729289 1.772907 1.753775 1.943646 1.220191 1.819407 1.737123 1.984525 2.222979 1.857992 2.088828 2.066842 2.297085 1.896428 1.688362 1.957099 1.825947 2.545124 2.042923 2.041319 2.313668 2.352276 1.779694 2.020348 2.071962 1.877292 2.254932 2.420516 1.871145 2.069290 1.912460 2.328298 2.245539 3.055292 2.482237 2.827570 2.724559 2.385051 2.163193 2.133163 2.373498 2.391712 2.184864 2.499201 2.250511 2.424245 2.715036 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0.51504 0.24011 0.51129 0.26183 0.51135 0.26245 0.51254 0.23772 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.230676 -0.238106 -0.255796 0.131149 0.496753 -0.746882 -0.697420 -0.696165 -0.422452 -0.418638 0.311371 -0.391052 -0.389725 0.135237 -0.689137 0.145359 0.305699 -0.326750 -0.363586 -0.382010 -0.360353 0.333349 -0.536723 0.218221 0.217280 0.218530 0.223747 0.218765 0.210340 0.218957 0.209693 0.224787 0.232487 0.252184 0.283159 0.272330 0.259403 0.259936 0.287484 0.274594 0.256968 0.244854 0.226885 0.226202 0.249746 0.00000 1.49906073e-01 8.96810097e-01 -4.93902702e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3810 2.2795 -1.2554 2.6300 -95.5438 -132.8333 -143.7815 10.0757 -5.3170 -0.2767 28.5091 -8.7804 -19.7287 10.0757 -5.3170 -0.2767 161.6545 221.0669 -57.6214 55.7095 173.4188 -58.3276 3.1545 91.4650 -27.7166 -16.4642 -12192.4902 -1553.3578 -1309.1528 248.8773 -371.0288 -288.2285 113.9753 -173.0159 93.9239 -2466.5049 -2529.6569 -529.5843 -38.4985 -49.2594 -96.4927 0 -999.6859601 7.682E-9 7.779E-6 21.195791,-6.528018,-14.6677731,7.4910182,-3.9530781,-0.2057015 C01 [X(C20H22O3)] 0.1499061 0.8968101 -0.4939027 @ 0.000010862 0.000010996 0.000009064 0.000000218 -0.000008065 -0.000011011 -0.000009456 0.000036787 0.000012582 -0.000000406 0.000003166 -0.000002861 -0.000009346 -0.000008741 -0.000014055 -0.000007049 0.000000410 0.000007729 0.000005273 -0.000000075 -0.000001538 0.000002643 -0.000006559 -0.000003317 -0.000004445 0.000010819 0.000002902 0.000001629 -0.000003369 0.000002362 0.000000655 0.000008975 0.000001183 0.000003784 0.000001120 0.000000087 -0.000005717 -0.000005772 0.000006038 -0.000006371 -0.000020823 -0.000015314 -0.000012135 -0.000005601 0.000012988 0.000006227 0.000026158 0.000013475 0.000001188 -0.000006655 -0.000018380 -0.000002103 -0.000004936 0.000018452 -0.000011149 -0.000007588 0.000001413 0.000001104 -0.000006968 0.000005517 0.000004685 0.000003170 0.000006903 0.000003050 -0.000021051 -0.000012935 0.000004006 -0.000026879 0.000003142 0.000003699 0.000001116 0.000003537 -0.000005695 0.000004634 -0.000005819 0.000000741 0.000002524 -0.000002753 -0.000001292 0.000001719 -0.000000990 0.000004383 -0.000000913 -0.000005482 0.000001331 0.000002927 -0.000002083 0.000000056 -0.000000375 -0.000002364 -0.000000799 0.000001136 -0.000001491 0.000001713 0.000002071 -0.000000905 0.000001136 0.000003695 -0.000003205 0.000005125 0.000005998 -0.000001418 0.000002828 -0.000003710 -0.000001230 -0.000000364 0.000000937 0.000001210 0.000002007 -0.000003402 0.000003255 0.000005632 0.000006205 -0.000006776 -0.000000655 0.000003905 -0.000008357 0.000002296 -0.000000321 0.000000832 -0.000000123 0.000001738 0.000001932 0.000000106 0.000001734 0.000002162 0.000000955 0.000004184 0.000005416 -0.000003136 0.000001192 -0.000002159 0.000002907 -0.000005516 0.000002263 288.2121999999998 AuxInfo=1/0/N:6,7,8,23,12,13,18,19,9,10,20,21,15,11,17,5,22,14,16,4,1,2,3/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:45O1O1OCC3CCCC3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;;s9s11;s10s11;s1s11;s14;s2s15;s16;s17;s17;s18;s19;s3s20s21;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s15;s15;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000051040 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:6,7,8,23,12,13,18,19,9,10,20,21,15,11,17,5,22,14,16,4,1,2,3/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:45O1O1OCC3CCCC3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;;s9s11;s10s11;s1s11;s14;s2s15;s16;s17;s17;s18;s19;s3s20s21;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s15;s15;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11608.inp" -scrdir="/scratch/" chk=000051040-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 000051040 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000192 0.000057 0.086738 0.024828 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.427930e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1758.4200557443 274 640 274 83 83 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:6,7,8,23,12,13,18,19,9,10,20,21,15,11,17,5,22,14,16,4,1,2,3/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:45O1O1OCC3CCCC3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;;s9s11;s10s11;s1s11;s14;s2s15;s16;s17;s17;s18;s19;s3s20s21;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s15;s15;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.462555 0.000000 6.714422 6.464991 0.000000 6.638958 6.918537 11.702738 0.000000 5.117465 5.636871 10.352862 1.545896 0.000000 7.163936 8.158790 12.394977 1.550150 2.574550 0.000000 7.414884 7.421749 12.750816 1.559398 2.531507 2.520960 0.000000 7.384369 6.944040 11.639784 1.559561 2.530491 2.520000 2.544193 0.000000 4.863982 4.423861 9.742743 2.569911 1.423579 3.901372 3.087683 3.080536 0.000000 4.247722 5.888626 9.861052 2.605600 1.421908 2.918119 3.655794 3.657012 2.432006 0.000000 2.412337 3.750693 8.029564 4.417488 2.871976 5.233416 5.134350 5.132993 2.452638 2.458551 0.000000 3.708748 3.300353 8.606538 3.878306 2.473156 5.046489 4.397015 4.393130 1.406800 2.821227 1.423021 0.000000 2.841418 5.101193 8.735058 3.897715 2.465082 4.323533 4.813038 4.811782 2.808662 1.406855 1.420705 2.444404 0.000000 1.269079 3.428112 6.987660 5.909741 4.363952 6.672004 6.583380 6.580841 3.840177 3.807591 1.492794 2.561492 2.504915 0.000000 2.432357 2.433819 6.621534 6.824686 5.321005 7.803998 7.315334 7.352205 4.430771 5.076590 2.619472 3.024593 3.909551 1.544632 0.000000 3.425429 1.270473 5.717471 7.189693 5.766562 8.270597 7.799325 7.394353 4.740280 5.707242 3.368787 3.428675 4.675322 2.593909 1.546232 0.000000 3.742083 2.411140 4.229589 8.216939 6.791638 9.174856 8.997478 8.329813 5.915736 6.557152 4.336295 4.652124 5.442338 3.362950 2.615802 1.488017 0.000000 3.289185 3.711994 3.675814 8.788462 7.305558 9.564156 9.644512 9.049918 6.634758 6.796426 4.651922 5.341438 5.536241 3.422233 3.022319 2.561563 1.427096 0.000000 5.094096 2.836915 3.746834 8.915354 7.598540 9.930437 9.735143 8.792425 6.664261 7.509447 5.443239 5.537486 6.528836 4.671046 3.906469 2.499375 1.422128 2.450919 0.000000 4.406574 4.866786 2.377422 9.914953 8.467996 10.611991 10.868681 10.087051 7.869587 7.896850 5.912237 6.632856 6.659616 4.729427 4.423823 3.837824 2.456527 1.402272 2.821644 0.000000 5.891923 4.241678 2.493171 10.036195 8.731440 10.953071 10.956936 9.863764 7.902497 8.529600 6.564331 6.800418 7.517402 5.710924 5.079087 3.804828 2.465092 2.838845 1.405033 2.464438 0.000000 5.601766 5.081783 1.395292 10.496839 9.123930 11.269570 11.480110 10.468403 8.440443 8.702345 6.762715 7.274831 7.572675 5.731234 5.283858 4.324721 2.837598 2.444668 2.437414 1.419920 1.421895 0.000000 7.996879 7.133769 1.468242 12.509973 11.234782 13.255388 13.570755 12.284430 10.568705 10.862037 9.079807 9.503446 9.824287 8.144466 7.694017 6.596868 5.148135 4.898992 4.298785 3.728623 2.894991 2.456220 0.000000 6.964549 8.165308 11.875541 2.213251 2.860633 1.105695 3.505922 2.778276 4.211832 2.871530 5.223768 5.214547 4.195655 6.593879 7.817963 8.194441 8.942221 9.251487 9.652928 10.195578 10.571527 10.824324 12.718269 0.000000 6.986878 8.457122 12.654386 2.213698 2.861477 1.105707 2.780886 3.505539 4.216231 2.869651 5.224654 5.217351 4.196029 6.595534 7.793757 8.455427 9.387488 9.665733 10.271435 10.746896 11.305376 11.524898 13.609034 1.793920 0.000000 8.263347 9.041250 13.374454 2.183187 3.521927 1.105242 2.738464 2.737918 4.734237 4.016140 6.284265 5.979715 5.422818 7.740549 8.823073 9.239884 10.163997 10.606942 10.858085 11.646423 11.884822 12.254403 14.184875 1.783812 1.783753 0.000000 7.222572 7.704107 12.984474 2.209500 2.798501 2.778933 1.105317 3.516942 3.431692 3.610358 5.094958 4.548351 4.684472 6.475416 7.263790 7.955860 9.182277 9.719155 10.051367 10.978816 11.282538 11.708590 13.897345 3.810126 2.580815 3.108273 0.000000 7.401574 6.826466 12.508269 2.219935 2.786445 3.502657 1.104466 2.813041 2.792581 4.079326 5.043213 4.056972 5.032692 6.430631 6.940675 7.339949 8.616648 9.389426 9.294280 10.649821 10.572643 11.196879 13.278875 4.386764 3.812388 3.755585 1.786459 0.000000 8.482480 8.396720 13.709419 2.199190 3.497400 2.745274 1.106132 2.774871 4.104256 4.578573 6.207133 5.454438 5.819930 7.668762 8.402604 8.831392 10.012816 10.684649 10.690034 11.884841 11.897026 12.454065 14.485909 3.765756 3.101815 2.497231 1.792306 1.787247 0.000000 7.381123 6.295671 11.346359 2.220543 2.792340 3.501991 2.807399 1.104357 2.792378 4.088545 5.052132 4.062079 5.041239 6.438779 6.991211 6.904196 7.904322 8.768641 8.278114 9.835616 9.406696 10.132928 11.927042 3.812948 4.387030 3.751725 3.832391 2.624682 3.135834 0.000000 8.454552 7.981379 12.680047 2.199434 3.496897 2.738055 2.781418 1.106230 4.102793 4.576604 6.206455 5.454451 5.816732 7.666975 8.437151 8.478145 9.418000 10.150397 9.839814 11.172691 10.897938 11.526425 13.285970 3.089438 3.760778 2.489798 3.795070 3.154961 2.552690 1.787003 0.000000 7.158883 6.880540 11.030503 2.209696 2.790388 2.784101 3.516990 1.105268 3.409911 3.607584 5.082233 4.530080 4.674861 6.460111 7.315320 7.246018 8.011276 8.666542 8.409763 9.596901 9.373179 9.930167 11.644188 2.584821 3.813788 3.117432 4.381523 3.833157 3.793601 1.785850 1.792441 0.000000 5.823783 4.598195 10.300873 2.762845 2.184898 4.277166 2.935885 2.918606 1.095811 3.431560 3.435689 2.156456 3.904322 4.715042 5.045409 5.176489 6.413922 7.299270 7.008108 8.531775 8.290287 8.979086 11.022689 4.712349 4.721020 4.914103 3.496974 2.308849 3.826557 2.291270 3.820456 3.461129 0.000000 4.881258 6.937542 10.499693 2.825889 2.184079 2.516589 3.934191 3.938342 3.431308 1.093647 3.439326 3.914716 2.158271 4.662894 6.031693 6.695203 7.444142 7.557998 8.397733 8.574804 9.335345 9.414661 11.521518 2.295552 2.288712 3.599126 3.803809 4.598387 4.693302 4.608841 4.691363 3.810168 4.348810 0.000000 4.064449 2.432664 8.325011 4.735687 3.455901 6.019477 5.086879 5.067074 2.165911 3.916051 2.191558 1.095243 3.444128 2.805722 2.664006 2.826046 4.200372 5.101048 4.988746 6.417743 6.335825 6.950732 9.149942 6.220995 6.233101 6.893647 5.287647 4.539929 6.111273 4.525904 6.099533 5.241972 2.467112 5.009587 0.000000 2.484560 5.712450 8.543804 4.787260 3.461325 4.947097 5.733500 5.731185 3.903819 2.183716 2.164771 3.429298 1.095295 2.673460 4.208721 5.070629 5.619493 5.430593 6.778804 6.443341 7.627905 7.477636 9.722017 4.687165 4.688118 6.049546 5.505507 6.043340 6.703715 6.050999 6.698207 5.495155 4.999366 2.498924 4.341353 0.000000 2.509371 3.233824 6.383446 7.796821 6.274910 8.695453 8.264057 8.398622 5.465653 5.887579 3.479615 4.067563 4.618296 2.140069 1.102176 2.185813 2.790597 2.792342 4.142174 4.117329 5.139967 5.124716 7.548949 8.690499 8.599149 9.738364 8.123485 7.917886 9.362421 8.073292 9.483584 8.345797 6.108359 6.768100 3.738210 4.700532 0.000000 3.233672 2.507723 7.595791 6.587874 5.158573 7.682723 6.853640 7.165024 4.124189 5.133520 2.791639 2.792471 4.142952 2.184136 1.101989 2.140473 3.475477 4.065875 4.613687 5.459494 5.886866 6.236712 8.600269 7.849949 7.651821 8.651020 6.769722 6.369071 7.935193 6.722939 8.209852 7.291593 4.592704 6.143367 2.238867 4.621563 1.795455 0.000000 2.421674 4.068727 4.534720 8.504968 6.981780 9.195494 9.317472 8.949616 6.417193 6.332641 4.199220 5.099321 4.986652 2.819664 2.663482 2.808081 2.195094 1.094935 3.449660 2.157744 3.933434 3.431334 5.853145 8.917361 9.178960 10.270005 9.275957 9.128956 10.382888 8.752373 10.053231 8.618219 7.184684 7.045650 4.993502 4.752506 2.241967 3.738296 0.000000 5.702012 2.474649 4.660409 8.718382 7.496525 9.847166 9.459307 8.468100 6.445200 7.613138 5.615803 5.427977 6.773981 5.062487 4.201746 2.664466 2.163887 3.434017 1.095176 3.916530 2.177940 3.438546 4.975730 9.634670 10.264917 10.712845 9.858427 8.926905 10.370312 7.842066 9.476572 8.146188 6.622010 8.556054 4.750778 7.183765 4.617004 4.691248 4.344408 0.000000 4.627771 5.846958 2.555159 10.498273 9.039609 11.075377 11.483984 10.758835 8.561598 8.322330 6.448037 7.329775 7.041970 5.207735 5.076952 4.739190 3.457058 2.182123 3.915058 1.093798 3.444248 2.167170 4.021236 10.615328 11.137789 12.130608 11.526262 11.339936 12.506735 10.592207 11.841770 10.239721 9.303353 8.904427 7.215117 6.660569 4.628025 6.139832 2.504087 5.010065 0.000000 6.942676 4.882585 2.785586 10.674552 9.446776 11.624586 11.602377 10.362865 8.587022 9.338547 7.455735 7.568169 8.409229 6.702462 6.038540 4.666271 3.450942 3.932713 2.167106 3.461753 1.093906 2.196794 2.592125 11.226766 12.051807 12.509522 12.003894 11.181031 12.498585 9.854439 11.356754 9.846408 8.879626 10.146082 7.055807 8.573256 6.152735 6.772244 5.027300 2.506621 4.352831 0.000000 8.079880 7.012524 2.134200 12.058687 10.865290 12.793188 13.171012 11.717776 10.232940 10.555496 8.927141 9.272851 9.622959 8.148838 7.790731 6.596912 5.209622 5.137438 4.231709 4.101595 2.886609 2.783685 1.106649 12.220057 13.222512 13.677630 13.571615 12.894234 14.037739 11.364918 12.681229 11.029398 10.646050 11.196104 8.954939 9.582467 7.799058 8.680085 6.128036 4.777813 4.518546 2.391735 0.000000 8.362738 7.019295 2.134053 12.844436 11.558927 13.693916 13.815294 12.604317 10.773710 11.281172 9.361748 9.674544 10.233847 8.397563 7.750222 6.584022 5.199027 5.130099 4.223585 4.099274 2.880415 2.780259 1.106637 13.227433 14.054496 14.618079 14.149011 13.439636 14.739597 12.159521 13.609741 12.033227 11.151184 12.014935 9.202319 10.207807 7.581442 8.571506 6.129375 4.770795 4.522640 2.387226 1.810950 0.000000 8.734009 8.188826 2.048871 13.416875 12.139832 14.093322 14.517210 13.208607 11.535123 11.692596 9.965074 10.468399 10.636684 8.993975 8.608966 7.591838 6.121118 5.711059 5.361794 4.425598 3.964955 3.326053 1.099375 13.510888 14.426535 15.029029 14.824407 14.265043 15.431935 12.896505 14.204713 12.529836 12.028494 12.297598 10.158941 10.453278 8.395427 9.548904 6.583232 6.070390 4.475326 3.686477 1.804793 1.804930 0.000000 C20H22O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:6,7,8,23,12,13,18,19,9,10,20,21,15,11,17,5,22,14,16,4,1,2,3/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:45O1O1OCC3CCCC3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;;s9s11;s10s11;s1s11;s14;s2s15;s16;s17;s17;s18;s19;s3s20s21;s3;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s15;s15;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5805941 0.0902909 0.0888003 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= 16653 NPrTT= 84804 LenC2= 13212 LenP2D= 41019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.08D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 252 253 253 253 253 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -999.247936202293 -999.392351953160 -0.144415750867 -999.505884423051 -0.113532469892 -998.780536560416 0.725347862635 -999.625355959784 -0.844819399368 -999.681113546187 -0.055757586404 -999.685664281226 -0.004550735039 -999.685993152625 -0.000328871399 -999.686056883897 -0.000063731273 -999.686068479805 -0.000011595908 -999.685969570850 0.000098908956 -999.685969404377 0.000000166473 -999.685970124652 -0.000000720276 -999.685970388904 -0.000000264252 -999.685970441047 -0.000000052143 -999.685970442402 -0.000000001355 -999.685970442740 -0.000000000338 -999.685970442810 -0.000000000070 -999.685970442811 0.000000000000 -999.685970443 19 9.946212411600e+02 -5.845290165191e+03 2.092562897844e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367562. IVT= 247612 IEndB= 247612 NGot= 939524096 MDV= 229554835 LenX= 229554835 LenY= 229479318 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= 37675 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133322. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 7.56D+02 1.28D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 2.53D+02 2.83D+00. 135 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 6.97D-01 6.72D-02. 135 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 2.98D-04 1.83D-03. 87 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 4.03D-08 1.71D-05. 6 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.30D-12 1.01D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.27D-15 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 636 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.941 4.813 194.453 -23.293 -21.768 185.861 565.154 45.055 397.190 -89.912 -105.235 399.150 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4290S 2017-05-16T08:19:29.000+02:00 -18.80801 -18.75455 -18.75232 -9.99293 -9.99167 -9.98099 -9.96157 -9.92586 -9.92288 -9.91849 -9.91806 -9.91776 -9.91745 -9.91613 -9.91178 -9.91091 -9.91046 -9.90974 -9.90739 -9.90722 -9.88693 -9.88688 -9.88645 -0.98392 -0.95020 -0.94546 -0.78847 -0.78728 -0.74563 -0.71474 -0.69817 -0.68867 -0.67980 -0.66938 -0.64734 -0.62043 -0.61852 -0.58202 -0.56417 -0.55982 -0.54608 -0.51344 -0.49930 -0.49426 -0.48539 -0.45546 -0.44163 -0.42777 -0.42474 -0.42315 -0.41197 -0.40654 -0.40109 -0.39372 -0.38885 -0.38494 -0.38005 -0.37838 -0.37205 -0.36990 -0.36183 -0.35260 -0.35128 -0.34472 -0.34156 -0.33408 -0.33102 -0.32366 -0.32216 -0.31933 -0.30924 -0.30737 -0.29185 -0.28922 -0.28796 -0.28235 -0.27879 -0.23889 -0.23196 -0.22382 -0.21239 -0.20696 -0.19969 -0.10237 -0.08452 -0.04652 -0.04080 -0.00716 0.00035 0.03296 0.07159 0.08229 0.09060 0.09531 0.09807 0.10288 0.10883 0.11383 0.11892 0.12213 0.12912 0.13119 0.13862 0.14218 0.14611 0.15155 0.15584 0.15920 0.15943 0.16202 0.16276 0.16616 0.17257 0.17381 0.17921 0.18009 0.18978 0.19951 0.20443 0.20794 0.21073 0.21325 0.22078 0.22170 0.22611 0.23391 0.23638 0.24701 0.25854 0.26267 0.27302 0.27548 0.27877 0.28183 0.28480 0.28591 0.28892 0.29222 0.30037 0.30583 0.31250 0.31644 0.32354 0.33141 0.33556 0.33830 0.34870 0.35588 0.35753 0.36530 0.36916 0.37080 0.37463 0.38222 0.38647 0.38734 0.39067 0.39336 0.39711 0.40327 0.40993 0.41247 0.42096 0.42547 0.42606 0.43406 0.44216 0.44561 0.44938 0.45821 0.46262 0.47372 0.47480 0.48658 0.49152 0.50165 0.51159 0.51719 0.52061 0.54380 0.56424 0.58614 0.59170 0.59660 0.61121 0.61505 0.62017 0.63370 0.64284 0.65697 0.66334 0.68709 0.69746 0.71247 0.73561 0.74067 0.74717 0.77283 0.77465 0.80171 0.80844 0.81707 0.83097 0.84454 0.86196 0.86840 0.87782 0.89925 0.91759 0.91926 0.94180 0.94907 0.95399 0.96450 0.97195 0.97996 1.00104 1.01737 1.03225 1.03630 1.04672 1.05496 1.06241 1.06715 1.07788 1.08731 1.09812 1.11793 1.12806 1.13923 1.14285 1.15027 1.15303 1.16459 1.17753 1.20046 1.21261 1.22413 1.24982 1.25665 1.29126 1.33070 1.34463 1.36823 1.40761 1.46731 1.47980 1.51479 1.69207 1.71762 1.76772 22.27864 22.36832 22.49430 22.50169 22.51662 22.55794 22.56276 22.57341 22.57936 22.61868 22.62757 22.63216 22.64488 22.66420 22.68898 22.70868 22.72146 22.75434 22.77811 22.79805 41.54194 41.54958 41.55548 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.230644 -0.238060 -0.255810 0.130716 0.497002 -0.746750 -0.697432 -0.695996 -0.422446 -0.418690 0.311331 -0.390946 -0.389696 0.135062 -0.688907 0.145181 0.305896 -0.326799 -0.363664 -0.382039 -0.360380 0.333405 -0.536666 0.218214 0.217287 0.218487 0.223771 0.218785 0.210372 0.218933 0.209659 0.224787 0.232468 0.252201 0.283088 0.272324 0.259355 0.259892 0.287474 0.274620 0.256972 0.244857 0.226866 0.226176 0.249744 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C C C C C C C C C C C C C -0.230644 -0.238060 -0.255810 0.130716 0.497002 -0.092762 -0.044503 -0.042616 -0.189978 -0.166488 0.311331 -0.107858 -0.117371 0.135062 -0.169660 0.145181 0.305896 -0.039325 -0.089044 -0.125067 -0.115523 0.333405 0.166119 0.00000 1.80302166e-01 -1.00384804e+00 -1.73265541e-01 3.56940634e+02 4.81276149e+00 1.94453070e+02 -2.32925682e+01 -2.17681986e+01 1.85861285e+02 -8.9011 -2.0638 -0.0003 0.0003 0.0009 4.2808 11.4220 30.0090 44.7592 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1729 29.7778 44.7458 50.5351 65.8226 72.7632 85.9552 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