Gaussian 09 GINC-KIMIK2081 CBGUSER 000254445 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 211.58019999999993 0 1 AuxInfo=1/0/N:13,12,11,9,10,7,8,15,6,4,5,14,1,3,2/CRV:12.3,14.1/rA:36ClOO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s5;s7;s8s9;s6;s6;s11;s2s3;s1s14;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21286.inp" -scrdir="/scratch/" chk=000254445.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254445 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 35 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 34.9688527 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 5 14 14 5 6 7 16 8 17 11 12 18 9 19 20 10 21 22 10 23 24 25 26 13 27 28 29 30 31 32 33 34 15 35 36 1.7662 1.4828 1.3668 1.2055 1.5414 1.5533 1.5417 1.1191 1.5313 1.1148 1.546 1.533 1.1177 1.5336 1.1084 1.108 1.5339 1.1079 1.1077 1.5343 1.1061 1.1064 1.1052 1.109 1.5264 1.1069 1.1105 1.094 1.0967 1.1001 1.0957 1.0958 1.0968 1.5083 1.1115 1.1114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 5 6 6 7 2 2 2 4 4 8 4 4 4 11 11 12 4 4 4 9 9 19 5 5 5 10 10 21 7 7 7 10 10 23 8 8 8 9 9 25 6 6 6 13 13 27 6 6 6 29 29 30 11 11 11 32 32 33 2 2 3 1 1 1 14 14 35 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 15 15 15 15 15 15 14 6 7 16 7 16 16 4 8 17 8 17 17 11 12 18 12 18 18 9 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 3 15 15 14 35 36 35 36 36 118.4845 112.0486 109.4367 106.7168 111.608 108.2319 108.616 107.0259 105.0977 107.945 113.3825 111.7725 111.1597 110.5369 111.2275 107.8191 109.9378 108.7195 108.5189 111.1095 109.2155 110.0263 109.7857 110.2698 106.3135 112.3309 108.846 109.4747 110.1452 109.6707 106.1816 110.7005 109.8578 110.1855 109.8769 110.1348 105.9791 111.41 109.9889 109.0285 110.3286 109.4873 106.4635 112.3361 109.7681 109.9405 109.863 109.1361 105.573 112.2041 110.9629 112.0489 107.1376 107.7237 106.4563 111.1498 111.6903 111.5984 107.5066 107.3709 107.2936 123.7038 107.5693 128.7268 109.0903 109.4479 109.477 110.7081 110.9467 107.1399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 5 5 6 6 6 7 7 7 16 16 16 5 5 5 7 7 7 16 16 16 5 5 5 6 6 6 16 16 16 2 2 2 4 4 4 17 17 17 4 4 4 12 12 12 18 18 18 4 4 4 11 11 11 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 6 6 6 27 27 27 28 28 28 2 2 2 3 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 5 5 5 14 14 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 4 8 17 3 15 2 8 17 2 8 17 2 8 17 11 12 18 11 12 18 11 12 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 13 27 28 13 27 28 13 27 28 29 30 31 29 30 31 29 30 31 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 32 33 34 32 33 34 32 33 34 1 35 36 1 35 36 117.4774 -121.6915 -2.9825 0.485 -179.5415 -62.3882 -177.8037 55.6 61.9615 -53.454 179.9497 179.3121 63.8965 -62.6998 -176.9629 -54.5404 64.3254 59.9043 -177.6731 -58.8074 -59.566 62.8565 -178.2777 57.1724 -64.0806 179.5825 -178.2209 60.5261 -55.8108 -58.978 179.769 63.432 -65.1224 172.6275 56.9669 51.4322 -70.8179 173.5215 178.3511 56.101 -59.5596 -162.4111 75.0415 -40.6711 74.4147 -48.1327 -163.8453 -44.2484 -166.7958 77.4916 -55.4041 -175.2196 65.9333 67.364 -52.4516 -171.2987 -173.8496 66.3348 -52.5122 -59.2763 179.1953 62.7962 61.6417 -59.8866 -176.2858 178.4547 56.9263 -59.4728 -51.7441 -174.4074 69.2042 69.7664 -52.8968 -169.2852 -173.7221 63.6146 -52.7738 55.7723 178.2402 -64.9073 177.2893 -60.2427 56.6097 -66.3299 56.1381 172.9905 -178.9728 60.9612 -59.1412 -56.479 -176.545 63.3526 58.8298 -61.2362 178.6614 -176.7097 62.7932 -56.0271 3.2621 -117.235 123.9447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 45527 LenC2= 8619 LenP2D= 28159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.42D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00238 0.00356 0.00393 0.00474 0.00523 0.00569 0.00643 0.00793 0.01865 0.01904 0.02240 0.03335 0.03474 0.03520 0.03645 0.03856 0.04106 0.04449 0.04486 0.04757 0.04785 0.04818 0.04982 0.05023 0.05251 0.05327 0.05456 0.05501 0.05573 0.05620 0.05687 0.06353 0.06684 0.06699 0.07150 0.07788 0.08004 0.08074 0.08241 0.08359 0.08567 0.08810 0.10137 0.12029 0.12427 0.13079 0.15103 0.15624 0.15847 0.15970 0.15998 0.16010 0.16031 0.16172 0.16441 0.17073 0.17679 0.19753 0.20873 0.21738 0.23211 0.24543 0.24914 0.25318 0.25542 0.26742 0.27599 0.27860 0.28594 0.28793 0.28916 0.29407 0.29597 0.30212 0.30834 0.31599 0.31675 0.31804 0.32131 0.32457 0.32477 0.32674 0.32708 0.32737 0.32815 0.32866 0.32911 0.32979 0.33019 0.33121 0.33359 0.33695 0.34039 0.34121 0.34171 0.34298 0.34550 0.35730 0.40678 0.51884 0.93610 RFO step: Lambda=-4.83442773D-08. 1 2 3 0.00166384 0.00000281 0.00000000 0.00000252 0.00000003 0.00000003 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 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 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 3.51036 2.86929 2.62981 2.35394 2.91818 2.95931 2.93932 2.10678 2.90980 2.08613 2.94407 2.92709 2.09935 2.92396 2.09448 2.08879 2.91873 2.09681 2.08968 2.92100 2.09205 2.09806 2.09115 2.09313 2.91976 2.09870 2.09131 2.09365 2.08679 2.08623 2.08937 2.09117 2.08783 2.88681 2.07992 2.07864 2.04175 1.98646 1.91577 1.82887 1.96589 1.87339 1.88511 1.85825 1.89273 1.86009 1.98198 1.95200 1.91305 1.92920 1.96906 1.87159 1.92003 1.88462 1.88634 1.96174 1.89328 1.92150 1.90796 1.91081 1.86596 1.96385 1.87118 1.90676 1.91239 1.94402 1.86143 1.94027 1.91781 1.90953 1.92303 1.90850 1.86304 1.93418 1.91572 1.90717 1.93060 1.90644 1.86841 1.99674 1.89363 1.91514 1.91179 1.88670 1.85466 1.93811 1.93218 1.96509 1.87624 1.88298 1.86534 1.93546 1.93451 1.95723 1.87967 1.87344 1.88032 2.18425 1.86831 2.23053 1.96250 1.87320 1.87698 1.91856 1.92176 1.90940 2.60308 -1.54127 0.51701 -0.00801 -3.13627 -1.05154 -3.13312 0.97372 1.16986 -0.91172 -3.08807 -3.09291 1.10870 -1.06765 -2.87079 -0.71281 1.36210 1.21725 -2.90795 -0.83304 -0.85545 1.30253 -2.90575 0.94723 -1.16455 3.08238 -3.10310 1.06831 -0.96794 -1.03726 3.13415 1.09790 -1.13974 3.03970 1.02892 0.92203 -1.18171 3.09069 3.11920 1.01546 -0.99533 -2.88819 1.25491 -0.76450 1.20897 -0.93111 -2.95052 -0.84593 -2.98601 1.27776 -0.98965 -3.07243 1.12395 1.17339 -0.90938 -2.99619 -3.05596 1.14445 -0.94235 -0.99064 -3.12412 1.11900 1.11269 -1.02079 -3.06085 -3.13184 1.01787 -1.02220 -0.92667 -3.06422 1.17499 1.15320 -0.98435 -3.02833 -3.07461 1.07102 -0.97296 0.95988 3.08875 -1.14221 3.09034 -1.06398 0.98824 -1.15036 0.97850 3.03073 3.08942 1.00256 -1.09966 -1.06358 3.13275 1.03053 0.95020 -1.13666 3.04431 -3.07893 1.11853 -0.98626 0.07645 -2.00927 2.16912 0.00000 -0.00006 -0.00004 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 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 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00003 -0.00004 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00004 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00016 -0.00005 -0.00004 0.00002 0.00002 0.00002 0.00003 -0.00004 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00010 -0.00006 -0.00003 -0.00001 -0.00001 -0.00001 0.00004 -0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00004 -0.00002 -0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00005 0.00003 -0.00001 -0.00003 -0.00003 -0.00002 -0.00076 -0.00078 -0.00076 0.00014 -0.00003 0.00000 0.00000 -0.00002 -0.00005 -0.00005 -0.00007 -0.00002 -0.00001 -0.00003 -0.00005 -0.00002 -0.00008 0.00003 0.00006 0.00000 -0.00004 -0.00001 -0.00007 0.00003 0.00003 0.00006 -0.00006 -0.00005 -0.00003 0.00000 0.00001 0.00003 0.00009 0.00007 0.00007 0.00005 0.00003 0.00003 0.00007 0.00005 0.00005 0.00035 0.00032 0.00033 0.00035 0.00032 0.00033 0.00037 0.00034 0.00035 0.00018 0.00016 0.00012 0.00027 0.00025 0.00021 0.00025 0.00023 0.00020 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00004 0.00002 0.00003 0.00002 0.00001 0.00002 -0.00005 -0.00003 -0.00005 -0.00004 -0.00002 -0.00004 -0.00005 -0.00002 -0.00004 0.00035 0.00034 0.00036 0.00039 0.00038 0.00040 0.00036 0.00035 0.00037 0.00001 -0.00005 0.00001 -0.00017 -0.00023 -0.00017 -0.00013 -0.00028 -0.00009 0.00007 0.00017 -0.00013 -0.00002 -0.00001 0.00003 0.00001 0.00002 0.00009 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00000 0.00002 0.00008 0.00030 0.00002 -0.00011 -0.00013 0.00000 -0.00009 0.00011 0.00011 -0.00001 -0.00009 0.00004 -0.00015 0.00003 0.00015 0.00008 -0.00013 -0.00009 -0.00004 0.00005 -0.00009 -0.00004 0.00000 0.00008 0.00000 0.00005 -0.00018 0.00002 0.00003 -0.00001 0.00007 -0.00009 0.00000 0.00004 -0.00002 0.00004 0.00004 0.00000 -0.00006 0.00004 -0.00002 0.00005 0.00000 -0.00018 0.00001 0.00009 0.00003 0.00006 0.00000 -0.00003 -0.00003 -0.00005 -0.00001 0.00003 0.00009 0.00004 -0.00001 -0.00011 0.00005 0.00005 -0.00001 0.00001 -0.00004 0.00003 -0.00002 0.00005 -0.00002 -0.00002 -0.00005 0.00006 -0.00037 -0.00035 -0.00047 0.00014 0.00025 0.00019 0.00003 0.00026 0.00026 0.00010 0.00033 0.00010 -0.00006 0.00018 0.00093 0.00089 0.00098 0.00077 0.00073 0.00082 0.00096 0.00092 0.00102 0.00003 0.00006 0.00013 0.00034 0.00037 0.00045 0.00019 0.00022 0.00030 -0.00019 -0.00015 -0.00015 -0.00004 0.00001 0.00000 -0.00016 -0.00012 -0.00012 0.00170 0.00177 0.00172 0.00158 0.00165 0.00160 0.00175 0.00182 0.00177 0.00136 0.00141 0.00135 0.00141 0.00146 0.00139 0.00120 0.00125 0.00119 -0.00008 0.00000 -0.00007 -0.00016 -0.00008 -0.00015 -0.00012 -0.00004 -0.00011 -0.00012 -0.00005 -0.00004 -0.00029 -0.00022 -0.00021 -0.00018 -0.00011 -0.00010 0.00009 0.00000 0.00001 0.00002 -0.00008 -0.00006 0.00008 -0.00001 0.00000 0.00226 0.00218 0.00228 0.00217 0.00210 0.00219 0.00221 0.00214 0.00224 -0.00101 -0.00106 -0.00108 -0.00090 -0.00094 -0.00097 -0.00014 -0.00032 -0.00013 0.00003 0.00018 -0.00016 -0.00002 0.00000 0.00004 0.00002 0.00006 0.00012 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00005 -0.00002 0.00002 0.00024 0.00025 -0.00002 -0.00008 -0.00012 0.00002 -0.00006 0.00007 0.00013 -0.00001 -0.00010 0.00006 -0.00013 0.00013 0.00010 0.00005 -0.00014 -0.00010 -0.00004 0.00008 -0.00011 -0.00002 -0.00001 0.00007 -0.00002 0.00005 -0.00014 0.00001 0.00003 -0.00001 0.00006 -0.00010 0.00000 0.00004 0.00000 0.00004 0.00003 0.00001 -0.00005 0.00004 -0.00002 0.00004 -0.00001 -0.00018 0.00004 0.00009 0.00004 0.00005 -0.00002 -0.00003 0.00000 -0.00007 -0.00001 0.00000 0.00012 0.00006 -0.00001 -0.00012 0.00004 0.00006 -0.00002 -0.00001 -0.00002 0.00003 0.00003 0.00009 -0.00002 -0.00005 -0.00007 0.00003 -0.00113 -0.00113 -0.00122 0.00027 0.00021 0.00018 0.00003 0.00024 0.00020 0.00005 0.00026 0.00008 -0.00007 0.00014 0.00088 0.00086 0.00090 0.00080 0.00079 0.00082 0.00093 0.00091 0.00095 0.00006 0.00009 0.00019 0.00028 0.00032 0.00042 0.00020 0.00023 0.00033 -0.00011 -0.00008 -0.00008 0.00001 0.00004 0.00003 -0.00010 -0.00006 -0.00007 0.00205 0.00209 0.00205 0.00193 0.00198 0.00193 0.00212 0.00216 0.00212 0.00154 0.00158 0.00147 0.00168 0.00171 0.00161 0.00145 0.00149 0.00138 -0.00006 0.00000 -0.00005 -0.00015 -0.00009 -0.00014 -0.00014 -0.00008 -0.00013 -0.00012 -0.00007 -0.00004 -0.00025 -0.00020 -0.00017 -0.00016 -0.00011 -0.00008 0.00004 -0.00002 -0.00003 -0.00003 -0.00009 -0.00010 0.00003 -0.00004 -0.00004 0.00261 0.00253 0.00264 0.00256 0.00247 0.00259 0.00257 0.00249 0.00260 -0.00101 -0.00111 -0.00107 -0.00107 -0.00117 -0.00113 3.51022 2.86897 2.62968 2.35398 2.91836 2.95915 2.93930 2.10678 2.90984 2.08615 2.94412 2.92720 2.09934 2.92396 2.09448 2.08880 2.91872 2.09680 2.08967 2.92100 2.09204 2.09806 2.09115 2.09314 2.91976 2.09868 2.09133 2.09363 2.08678 2.08621 2.08935 2.09115 2.08784 2.88676 2.07991 2.07866 2.04199 1.98671 1.91574 1.82879 1.96577 1.87341 1.88505 1.85833 1.89286 1.86007 1.98188 1.95206 1.91292 1.92933 1.96915 1.87163 1.91989 1.88452 1.88630 1.96183 1.89318 1.92148 1.90794 1.91088 1.86594 1.96390 1.87104 1.90677 1.91241 1.94401 1.86150 1.94017 1.91781 1.90957 1.92303 1.90854 1.86307 1.93419 1.91568 1.90721 1.93058 1.90648 1.86840 1.99656 1.89366 1.91524 1.91183 1.88675 1.85464 1.93808 1.93219 1.96502 1.87623 1.88298 1.86546 1.93552 1.93449 1.95712 1.87971 1.87350 1.88030 2.18425 1.86829 2.23056 1.96253 1.87329 1.87695 1.91852 1.92168 1.90943 2.60195 -1.54240 0.51578 -0.00773 -3.13606 -1.05136 -3.13308 0.97396 1.17006 -0.91167 -3.08781 -3.09283 1.10863 -1.06751 -2.86991 -0.71194 1.36300 1.21805 -2.90716 -0.83222 -0.85453 1.30345 -2.90480 0.94728 -1.16446 3.08258 -3.10282 1.06862 -0.96753 -1.03706 3.13438 1.09823 -1.13985 3.03963 1.02884 0.92204 -1.18167 3.09073 3.11910 1.01539 -0.99539 -2.88615 1.25701 -0.76245 1.21090 -0.92913 -2.94859 -0.84382 -2.98385 1.27988 -0.98811 -3.07085 1.12542 1.17507 -0.90767 -2.99458 -3.05450 1.14594 -0.94097 -0.99071 -3.12412 1.11894 1.11254 -1.02088 -3.06099 -3.13198 1.01779 -1.02233 -0.92679 -3.06428 1.17495 1.15295 -0.98455 -3.02850 -3.07477 1.07092 -0.97304 0.95993 3.08873 -1.14224 3.09031 -1.06407 0.98814 -1.15033 0.97847 3.03069 3.09202 1.00508 -1.09702 -1.06102 3.13522 1.03312 0.95277 -1.13417 3.04691 -3.07994 1.11742 -0.98733 0.07537 -2.01044 2.16799 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000009 0.009324 0.001664 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.884419e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 5 14 14 5 6 7 16 8 17 11 12 18 9 19 20 10 21 22 10 23 24 25 26 13 27 28 29 30 31 32 33 34 15 35 36 1.8576 1.5184 1.3916 1.2457 1.5442 1.566 1.5554 1.1149 1.5398 1.1039 1.5579 1.5489 1.1109 1.5473 1.1084 1.1053 1.5445 1.1096 1.1058 1.5457 1.1071 1.1102 1.1066 1.1076 1.5451 1.1106 1.1067 1.1079 1.1043 1.104 1.1056 1.1066 1.1048 1.5276 1.1006 1.1 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 5 6 6 7 2 2 2 4 4 8 4 4 4 11 11 12 4 4 4 9 9 19 5 5 5 10 10 21 7 7 7 10 10 23 8 8 8 9 9 25 6 6 6 13 13 27 6 6 6 29 29 30 11 11 11 32 32 33 2 2 3 1 1 1 14 14 35 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 15 15 15 15 15 15 14 6 7 16 7 16 16 4 8 17 8 17 17 11 12 18 12 18 18 9 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 3 15 15 14 35 36 35 36 36 116.9838 113.8159 109.7653 104.7867 112.6373 107.3373 108.0089 106.4701 108.4455 106.5751 113.5592 111.8414 109.6099 110.5347 112.8187 107.234 110.0098 107.9807 108.0794 112.3997 108.477 110.094 109.3179 109.4813 106.9116 112.5203 107.2107 109.2491 109.5716 111.3842 106.6522 111.1692 109.8823 109.4082 110.1814 109.3492 106.7442 110.8203 109.7628 109.273 110.6155 109.2308 107.052 114.4049 108.4968 109.7297 109.5375 108.1001 106.2642 111.0454 110.7059 112.5914 107.5009 107.887 106.8761 110.8938 110.839 112.1412 107.6969 107.3404 107.7344 125.1486 107.0464 127.8 112.4429 107.3265 107.5428 109.9257 110.1085 109.4004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 5 5 6 6 6 7 7 7 16 16 16 5 5 5 7 7 7 16 16 16 5 5 5 6 6 6 16 16 16 2 2 2 4 4 4 17 17 17 4 4 4 12 12 12 18 18 18 4 4 4 11 11 11 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 6 6 6 27 27 27 28 28 28 2 2 2 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 5 5 5 14 14 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 4 8 17 3 15 2 8 17 2 8 17 2 8 17 11 12 18 11 12 18 11 12 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 13 27 28 13 27 28 13 27 28 29 30 31 29 30 31 29 30 31 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 32 33 34 32 33 34 32 33 34 1 35 36 1 35 149.1453 -88.3084 29.6223 -0.4587 -179.6952 -60.2489 -179.5144 55.7901 67.0278 -52.2377 -176.9332 -177.2109 63.5236 -61.1719 -164.4843 -40.8408 78.0425 69.7434 -166.613 -47.7297 -49.0139 74.6297 -166.487 54.272 -66.724 176.6076 -177.7946 61.2094 -55.4591 -59.4304 179.5736 62.9051 -65.3025 174.1621 58.9529 52.8282 -67.7072 177.0835 178.7167 58.1813 -57.0279 -165.4813 71.9013 -43.8024 69.2689 -53.3485 -169.0522 -48.4685 -171.0859 73.2105 -56.7029 -176.0371 64.3976 67.2304 -52.1037 -171.6691 -175.0934 65.5724 -53.9929 -56.7596 -178.9991 64.1139 63.7526 -58.4869 -175.3738 -179.4411 58.3194 -58.5675 -53.0941 -175.5666 67.3219 66.0733 -56.3992 -173.5107 -176.1623 61.3651 -55.7464 54.9973 176.9724 -65.4438 177.0633 -60.9616 56.6223 -65.9109 56.0642 173.648 177.0106 57.4424 -63.0056 -60.9386 179.4932 59.0451 54.4423 -65.1259 174.426 -176.41 64.087 -56.5084 4.38 -115.123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 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 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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 0.74382 1.22405 0.97375 1.01203 1.08591 0.91612 1.79765 1.78767 1.80321 0.22778 0.22844 0.22719 0.85846 0.73341 0.93048 0.84337 0.62171 0.95598 1.13232 0.85934 0.94157 0.90728 1.15975 1.10576 1.18055 0.36305 0.26445 0.37140 1.13246 0.85919 0.97449 0.83956 1.11952 1.18081 1.10999 0.38074 0.35260 0.24738 1.17433 0.81401 0.72189 0.59166 0.85724 0.88090 0.88207 0.03399 0.02586 0.08115 1.17446 0.81391 0.74080 0.62342 0.84075 0.90389 0.79733 0.02813 0.07765 0.08596 1.17433 0.81406 0.72122 0.57921 0.87089 0.85791 0.88603 0.02018 0.01668 0.05745 1.17426 0.81417 0.72062 0.63806 0.92132 0.86680 0.88265 0.19753 0.08310 0.15318 1.17426 0.81417 0.72277 0.64456 0.91527 0.86312 0.89646 0.21465 0.05767 0.16728 1.17427 0.81423 0.72240 0.62440 0.87095 0.88254 0.91226 0.09009 0.13004 0.18776 1.17427 0.81427 0.72328 0.61801 0.87924 0.89907 0.88856 0.10703 0.15280 0.14180 1.17428 0.81419 0.72234 0.63136 0.86808 0.88869 0.90632 0.10596 0.11965 0.16795 1.17419 0.81423 0.72092 0.72094 0.94132 0.90459 0.88602 0.26180 0.20526 0.17676 1.17422 0.81432 0.72595 0.67727 0.91906 0.89242 0.90932 0.22856 0.16914 0.21083 1.17453 0.81404 0.80964 0.15276 0.78792 0.79892 0.90114 0.09140 0.08267 0.02887 1.17425 0.81412 0.72270 0.84467 0.90984 0.83338 0.93312 0.20648 0.12570 0.18965 0.51059 0.28556 0.50972 0.20720 0.51363 0.29417 0.51187 0.27563 0.51679 0.28812 0.51206 0.27729 0.51302 0.27202 0.51582 0.28140 0.51530 0.28782 0.51605 0.27922 0.51241 0.27663 0.51478 0.28730 0.51698 0.28448 0.51604 0.27367 0.51544 0.26739 0.51246 0.21258 0.51530 0.26520 0.51507 0.27146 0.51556 0.26742 0.50006 0.21300 0.49974 0.21220 1.6723 -3.2119 1.0181 3.7616 -102.6668 -107.3259 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3.595224 5.508324 2.578308 2.974003 3.977198 1.547293 2.544010 0.000000 6.441007 3.035514 4.544993 3.025487 2.564827 4.493814 2.551625 1.544524 1.545729 0.000000 7.949828 4.480300 6.082907 2.567313 3.947436 1.557932 3.176402 5.133166 4.550419 5.455753 0.000000 6.125915 3.342342 4.070039 2.594804 2.961075 1.548947 3.966678 4.444016 5.165591 5.362015 2.545164 0.000000 8.424517 5.445925 6.949253 3.957758 5.207539 2.608363 4.459621 6.518661 5.928558 6.824865 1.545073 3.175090 0.000000 2.819758 1.391634 1.245653 3.685075 2.481848 3.995352 4.363770 3.243201 4.869856 4.032088 5.550453 3.868207 6.366283 0.000000 1.857604 2.348767 2.493574 4.729131 3.782721 4.814892 5.096481 4.492143 5.685985 4.911310 6.309201 4.815114 6.882717 1.527632 0.000000 7.304347 3.394355 4.794985 1.114861 2.122817 2.176190 2.175888 2.787787 2.797590 3.360846 2.683468 2.934304 4.203478 4.511309 5.702204 0.000000 5.259290 2.116702 2.414455 2.207211 1.103935 2.854088 3.513297 2.175002 3.982937 3.513253 4.194317 2.606381 5.368650 2.539880 4.003115 2.482338 0.000000 5.924562 2.776125 4.562394 2.171953 2.973948 1.110926 2.712329 4.350906 4.188197 4.650191 2.174825 2.168276 2.751836 3.763871 4.243999 3.068446 3.384402 0.000000 6.267222 2.640936 4.968197 2.177273 2.812328 2.833350 1.108353 3.362101 2.181102 2.819521 3.606276 4.177263 4.626429 3.991473 4.415930 3.086558 3.830175 2.496329 0.000000 7.853870 3.971295 6.129554 2.196012 3.498585 2.811809 1.105339 3.979724 2.180974 3.505539 2.809171 4.311059 4.010703 5.355459 6.018416 2.529196 4.366791 2.962084 1.778476 0.000000 6.815292 3.427974 4.106243 2.857572 2.147841 4.294171 3.393958 1.109582 2.834529 2.182866 5.231049 4.664908 6.703704 4.152369 5.502903 2.609554 2.460471 4.890051 4.057503 4.231344 0.000000 5.331849 2.701965 2.918114 3.521892 2.171749 4.773538 3.968419 1.105809 3.514545 2.203150 6.051704 4.994346 7.367348 2.984705 4.226877 3.785194 2.482860 5.050642 4.177855 5.021207 1.776851 0.000000 7.956363 4.355706 6.372885 3.532492 3.983718 4.779516 2.187423 3.506269 1.107063 2.189883 5.210959 6.086086 6.478056 5.621852 6.227386 3.808573 5.033150 4.827337 2.507123 2.507075 3.845811 4.362787 0.000000 8.230350 4.341242 6.037895 2.853851 3.375669 4.284686 2.183677 2.830410 1.110245 2.181541 4.629128 5.387443 6.100745 5.575198 6.559558 2.617839 4.209986 4.737594 3.096043 2.502972 2.669399 3.850322 1.779450 0.000000 7.135824 4.040089 5.255509 4.024586 3.514788 5.540079 3.515670 2.183097 2.195067 1.106588 6.426401 6.364298 7.839261 4.879720 5.747543 4.173124 4.338580 5.747535 3.836839 4.350913 2.493664 2.551116 2.545086 2.502683 0.000000 5.751495 2.741266 4.363490 3.441205 2.866879 4.705097 2.831777 2.177560 2.178070 1.107639 5.791793 5.585309 7.017628 3.642653 4.219286 4.055123 3.857412 4.602725 2.648131 3.827628 3.092751 2.508578 2.496648 3.091905 1.780520 0.000000 8.541114 5.019557 6.363564 2.889597 4.191305 2.181370 3.726099 5.272092 4.882798 5.762157 1.110584 2.711543 2.183654 6.026593 6.972813 2.570788 4.250673 3.082476 4.375323 3.380955 5.141960 6.195328 5.640249 4.719726 6.644090 6.271167 0.000000 8.411037 4.739191 6.611830 2.680524 4.204427 2.194527 2.728624 5.162973 4.032972 5.181159 1.106674 3.498540 2.162042 5.966387 6.664074 2.777825 4.685569 2.595956 3.227929 2.029540 5.261785 6.171262 4.521205 4.095021 6.094320 5.532765 1.773854 0.000000 6.809746 3.937921 4.379583 2.835052 3.155132 2.204366 4.337170 4.452328 5.341537 5.528487 2.861885 1.107912 3.672587 4.432049 5.584953 2.750403 2.575954 3.100279 4.782290 4.651779 4.411712 5.010637 6.343357 5.346648 6.428472 5.942703 2.577293 3.800081 0.000000 6.552551 4.212204 4.850817 3.551214 4.029436 2.197321 4.782013 5.532501 6.100311 6.388849 2.732313 1.104281 2.784110 4.625424 5.353682 3.885344 3.675862 2.548994 4.896241 4.968274 5.765355 6.064476 6.954731 6.336988 7.415478 6.547183 2.942346 3.794585 1.784022 0.000000 5.099801 2.783181 3.083774 2.917055 2.709949 2.220775 4.263745 4.193767 5.337621 5.227396 3.523542 1.103984 4.119712 2.968711 3.932151 3.434448 2.202515 2.502162 4.302791 4.833085 4.573207 4.520256 6.270195 5.687081 6.219106 5.317069 3.773911 4.377378 1.788180 1.773707 0.000000 9.521089 6.446366 8.000809 4.745541 6.105512 3.560770 5.096159 7.321741 6.488110 7.540090 2.197313 4.164254 1.105645 7.426284 7.955016 4.828139 6.291755 3.770014 5.354678 4.447315 7.412008 8.233832 6.954129 6.545489 8.502948 7.799852 2.540056 2.474427 4.495691 3.761539 5.163502 0.000000 8.060863 5.322634 6.968781 4.205265 5.379115 2.858708 4.464331 6.702740 5.993872 6.861262 2.197337 3.584934 1.106598 6.228505 6.506281 4.694952 5.666551 2.549829 4.370332 4.045843 7.052998 7.510717 6.423390 6.347410 7.911927 6.884941 3.109117 2.543811 4.322201 3.185729 4.336074 1.786297 0.000000 8.307768 5.669554 6.838313 4.405189 5.451431 2.920448 5.186437 6.862827 6.645575 7.377939 2.212383 2.910272 1.104830 6.391331 6.929503 4.621832 5.398372 3.125423 5.336870 4.895762 7.029186 7.614793 7.298738 6.805608 8.407597 7.567113 2.546210 3.100150 3.364829 2.189789 3.825826 1.780804 1.786066 0.000000 2.424858 2.641388 3.164323 4.715802 4.079314 4.466051 5.085060 5.055695 5.938492 5.427824 5.867086 4.477885 6.221520 2.165900 1.100649 5.747239 4.300652 3.728695 4.328004 5.868477 6.029754 4.985747 6.452056 6.821866 6.369087 4.764470 6.624625 6.267455 5.393756 4.825410 3.683003 7.294119 5.742348 6.236492 0.000000 2.427428 2.583387 3.210294 4.931107 4.038689 5.227793 4.971415 4.472079 5.379070 4.558113 6.663975 5.508310 7.311481 2.167718 1.099970 5.933232 4.500765 4.597861 4.182927 5.907046 5.558295 4.215374 5.755495 6.345618 5.314686 3.685560 7.386177 6.845862 6.274860 6.111918 4.736907 8.338015 6.865616 7.507247 1.796013 0.000000 0.6336188 0.2945897 0.2295533 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= 193 193 193 193 193 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 45527 LenC2= 8530 LenP2D= 27756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.49D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1079.08909810432 -1079.12483264183 -0.035734537511 -1079.36918490306 -0.244352261228 -1078.35957122147 1.009613681590 -1079.35226203961 -0.992690818141 -1079.47453553016 -0.122273490546 -1079.47548044688 -0.000944916729 -1079.47570829382 -0.000227846933 -1079.47572617734 -0.000017883521 -1079.47579875134 -0.000072573999 -1079.47579907747 -0.000000326128 -1079.47579908502 -0.000000007551 -1079.47579946908 -0.000000384064 -1079.47579953577 -0.000000066689 -1079.47579953704 -0.000000001275 -1079.47579953713 -0.000000000083 -1079.47579953717 -0.000000000037 -1079.47579954 17 1.075679299996e+03 -4.938894210703e+03 1.582436478559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.57924386e-01 -1.26366629e+00 4.00570236e-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 17 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 -0.023599185 0.034298063 0.002294076 0.002188279 -0.011060275 0.013780101 -0.003851655 0.040658697 -0.051675617 0.002359558 0.001928386 0.000900083 0.002322716 -0.003419955 -0.011599365 0.000912967 -0.003815116 -0.002447780 0.004788976 -0.002877140 0.002432284 -0.004189848 -0.002458418 -0.007393052 0.000795615 -0.006068882 0.006339352 -0.004617718 -0.005043796 0.002746482 -0.000070825 -0.005080705 0.004159530 -0.006432654 0.008455159 0.000469145 0.004831340 0.002745031 0.000267200 0.001285456 -0.030971553 0.038826701 0.008762105 -0.023231855 0.015901893 -0.002165020 0.001609142 0.002377572 0.000599102 -0.005551123 0.005184265 0.003302908 -0.001981013 -0.001867206 -0.000576594 -0.000121377 -0.000699583 -0.003467289 -0.002707703 -0.001427605 0.001899938 0.000294110 -0.000065953 0.000656681 0.001489856 -0.000947616 -0.000349180 -0.000936254 0.000877654 0.001109383 0.000378625 -0.002518815 -0.000712621 -0.000869243 -0.001041524 0.001385358 0.000081803 -0.000331859 -0.000410635 0.000386160 -0.002719500 0.001486521 0.005225124 -0.000535435 0.004462328 -0.005037899 -0.006084544 0.002559479 0.004876600 0.001022836 -0.000537722 0.001670862 -0.001048019 0.006532670 0.000111687 0.001824495 -0.004022728 -0.000077913 0.005621761 0.000008880 0.004675560 -0.002783629 -0.002148002 -0.001036264 -0.006070704 0.004901415 0.003461621 -0.003767624 0.051675617 0.010024719 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1079.48906044745 -1079.48908365512 -0.000023207668 -1079.48908374884 -0.000000093723 -1079.48908377598 -0.000000027137 -1079.48908381979 -0.000000043814 -1079.48908382944 -0.000000009653 -1079.48908382952 -0.000000000079 -1079.48908382953 -0.000000000011 -1079.48908383 8 1.074985985823e+03 -4.878437453371e+03 1.552617751944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.695709 -18.811367 -18.771861 -10.042243 -9.973704 -9.960650 -9.909074 -9.902829 -9.901246 -9.894640 -9.894383 -9.892276 -9.892117 -9.883630 -9.882017 -9.174300 -7.000810 -6.985933 -6.985873 -1.015343 -0.940555 -0.784208 -0.766738 -0.725816 -0.690267 -0.673852 -0.655120 -0.639576 -0.584348 -0.560878 -0.546671 -0.530539 -0.501907 -0.472111 -0.465410 -0.448137 -0.432172 -0.417463 -0.411548 -0.400314 -0.395621 -0.375405 -0.374167 -0.369702 -0.367730 -0.358295 -0.351148 -0.338323 -0.333517 -0.324480 -0.319488 -0.313090 -0.304025 -0.295807 -0.287697 -0.280132 -0.275691 -0.270987 -0.259409 -0.258810 -0.257449 -0.251716 -0.238692 -0.055766 -0.033702 0.054150 0.073047 0.083562 0.087764 0.094274 0.097946 0.104021 0.108055 0.117558 0.121285 0.127533 0.130456 0.142729 0.144109 0.147130 0.150163 0.156114 0.161766 0.164817 0.176448 0.177810 0.183558 0.186631 0.193331 0.199638 0.201511 0.202855 0.206092 0.218819 0.223068 0.229294 0.233330 0.247922 0.259541 0.263461 0.269387 0.276759 0.282944 0.291617 0.295222 0.303862 0.308300 0.315430 0.323625 0.332663 0.349067 0.354523 0.362476 0.367402 0.386713 0.400582 0.414141 0.425631 0.434272 0.439742 0.452960 0.466595 0.476383 0.479459 0.482743 0.494130 0.509308 0.520432 0.524120 0.542234 0.544628 0.570375 0.604166 0.623274 0.639888 0.666203 0.677552 0.712569 0.717828 0.749150 0.764348 0.780446 0.802058 0.845088 0.851865 0.873134 0.881659 0.888332 0.897485 0.934000 0.954940 0.962600 0.985809 1.008023 1.033723 1.045581 1.052101 1.064227 1.079655 1.086405 1.100897 1.106753 1.110781 1.127046 1.136130 1.160036 1.170749 1.174866 1.184275 1.200455 1.219474 1.250737 1.264845 1.308008 1.340520 1.376460 1.401565 1.464295 1.545244 1.695523 1.783880 5.896000 5.905015 5.914853 8.657640 22.362904 22.441625 22.552978 22.563273 22.596112 22.601816 22.629903 22.662274 22.674408 22.680718 22.695249 22.710926 41.527703 41.531631 217.530917 137.017134 29.115607 29.116804 15.957435 15.956063 15.958749 15.957703 15.959205 15.956644 15.958484 15.958039 15.958194 15.957311 15.957518 15.956363 21.398400 20.478853 20.498256 20.498270 2.486297 2.803069 2.300767 1.517099 1.335528 1.697443 1.400344 1.862898 1.529918 1.435411 1.559106 1.503108 1.441742 1.268016 1.528399 1.304093 1.159324 1.187837 1.225167 1.526342 1.102329 1.329833 1.657609 1.233997 1.285171 1.412351 1.361544 1.239625 1.370567 1.139379 1.366548 1.410309 1.434497 1.291758 1.272773 1.169492 1.357103 1.284889 1.731132 2.081790 2.131314 1.724238 2.012394 2.405414 2.285065 2.583180 2.056229 1.318231 1.201189 1.130023 1.034633 1.160334 1.107575 1.190507 1.152782 1.071794 1.190986 1.346197 1.249135 1.321538 1.075933 1.183391 1.270219 1.301715 1.071901 1.484872 1.182718 1.286479 1.446842 1.411650 1.441374 1.371899 1.433311 1.278510 1.260077 1.409432 1.306936 1.299247 1.457466 1.531547 1.493909 1.417755 1.389370 1.512151 1.337160 1.715758 1.686707 1.442814 1.397785 1.469031 2.045834 1.674375 1.672537 1.850035 1.776365 1.939829 2.162949 2.042535 2.229450 2.354861 1.741847 2.300121 2.150456 2.130412 2.600757 2.310365 2.371949 2.524538 2.237216 2.052697 2.371978 2.274117 2.029194 2.948610 2.045991 2.832524 2.210164 2.243423 2.601877 2.618144 2.559159 2.481330 1.974556 2.141937 2.824506 2.890688 3.015732 2.873960 3.008909 2.980990 3.108807 2.973440 3.086473 3.161060 3.039668 2.989351 2.834837 2.899210 2.757242 2.780204 2.730684 2.861209 2.657083 2.769427 2.706776 2.713576 2.750895 2.777415 2.722437 2.708000 2.739936 2.864607 2.677051 2.743101 2.791331 2.976376 2.902886 2.857357 3.014836 3.204472 5.127210 5.122845 16.519065 16.529792 16.559349 34.761469 57.406678 57.420324 57.416730 57.385861 57.410077 57.409899 57.396310 57.374477 57.388928 57.381810 57.392214 57.384118 105.847115 105.841857 561.716161 1.074985985823D+03 PT3182.900S 2018-02-14T07:59:22.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl 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 0.028962 -0.285488 -0.196747 -0.063090 -0.086303 0.002040 -0.451681 -0.470206 -0.408933 -0.398323 -0.398813 -0.806050 -0.721085 0.358086 -0.753903 0.203850 0.283081 0.192194 0.212505 0.195092 0.210651 0.214956 0.202779 0.196881 0.204724 0.210957 0.197921 0.198544 0.210286 0.217170 0.274962 0.219496 0.213471 0.217015 0.286942 0.288057 0.00000 -9.96065 -9.90907 -9.90283 -9.90125 -9.89464 -9.89438 -9.89228 -9.89212 -9.88363 -9.88202 -9.17430 -7.00081 -6.98593 -6.98587 -1.01534 -0.94056 -0.78421 -0.76674 -0.72582 -0.69027 -0.67385 -0.65512 -0.63958 -0.58435 -0.56088 -0.54667 -0.53054 -0.50191 -0.47211 -0.46541 -0.44814 -0.43217 -0.41746 -0.41155 -0.40031 -0.39562 -0.37540 -0.37417 -0.36970 -0.36773 -0.35830 -0.35115 -0.33832 -0.33352 -0.32448 -0.31949 -0.31309 -0.30402 -0.29581 -0.28770 -0.28013 -0.27569 -0.27099 -0.25941 -0.25881 -0.25745 -0.25172 -0.23869 -0.05577 -0.03370 0.05415 0.07305 0.08356 0.08776 0.09427 0.09795 0.10402 0.10806 0.11756 0.12129 0.12753 0.13046 0.14273 0.14411 0.14713 0.15016 0.15611 0.16177 0.16482 0.17645 0.17781 0.18356 0.18663 0.19333 0.19964 0.20151 0.20285 0.20609 0.21882 0.22307 0.22929 0.23333 0.24792 0.25954 0.26346 0.26939 0.27676 0.28294 0.29162 0.29522 0.30386 0.30830 0.31543 0.32363 0.33266 0.34907 0.35452 0.36248 0.36740 0.38671 0.40058 0.41414 0.42563 0.43427 0.43974 0.45296 0.46660 0.47638 0.47946 0.48274 0.49413 0.50931 0.52043 0.52412 0.54223 0.54463 0.57037 0.60417 0.62327 0.63989 0.66620 0.67755 0.71257 0.71783 0.74915 0.76435 0.78045 0.80206 0.84509 0.85187 0.87313 0.88166 0.88833 0.89749 0.93400 0.95494 0.96260 0.98581 1.00802 1.03372 1.04558 1.05210 1.06423 1.07965 1.08641 1.10090 1.10675 1.11078 1.12705 1.13613 1.16004 1.17075 1.17487 1.18427 1.20045 1.21947 1.25074 1.26485 1.30801 1.34052 1.37646 1.40156 1.46429 1.54524 1.69552 1.78388 5.89600 5.90501 5.91485 8.65764 22.36290 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0.41489 0.19243 -0.20207 0.48548 -0.44694 -0.00675 0.31123 0.32630 0.03924 -0.35887 -0.14314 -0.16689 0.07857 -0.25184 0.08325 -0.14752 -0.17026 0.02230 -0.18939 -0.26009 -0.33514 -0.01827 0.53932 -0.13264 -0.17620 -0.10763 0.25224 0.39993 0.19146 -0.13494 -0.27894 0.07949 0.10450 0.15208 0.36170 0.18713 -0.23678 0.43971 0.18238 -0.54582 -0.00106 0.07951 0.15140 -0.27920 0.48529 -1.35504 -0.40240 -0.41344 -0.13639 0.21850 0.21311 -0.01135 -0.46899 0.14686 0.44053 0.24930 1.41481 -1.48065 0.44178 -0.58917 -0.35545 0.04883 0.39854 0.11093 0.19965 -0.98741 -0.48548 0.05553 0.35649 -0.30240 0.33722 -0.06543 -0.03679 -0.18645 0.18080 0.03889 0.04060 -0.02167 -0.04972 -0.21474 0.01670 -0.18802 -0.00712 -0.05697 -0.02649 -0.12202 -0.00627 -0.01993 -0.13546 0.01843 0.01706 0.00700 0.00306 -0.00045 -0.00909 0.00651 -0.00843 -0.00709 -0.01557 -0.00433 1 Cl 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 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 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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 0.74384 1.22403 0.97408 1.01213 1.08697 0.92238 1.78799 1.79651 1.80271 0.22883 0.22817 0.22753 0.73205 0.84025 0.92052 0.67780 0.84590 0.96412 1.13240 0.85928 0.94583 0.92104 1.08522 1.15358 1.17421 0.27991 0.36524 0.38204 1.13255 0.85911 0.97946 0.85642 1.17642 1.11209 1.08273 0.39795 0.39023 0.22815 1.17434 0.81401 0.72054 0.61223 0.85678 0.87583 0.88082 0.01480 0.02890 0.09030 1.17451 0.81388 0.74231 0.64211 0.83133 0.89072 0.80076 0.00977 0.07257 0.09106 1.17436 0.81409 0.72197 0.58404 0.86096 0.84736 0.89395 0.02313 -0.00073 0.09226 1.17428 0.81418 0.72133 0.63774 0.91879 0.86124 0.88061 0.19867 0.08838 0.16181 1.17427 0.81416 0.72194 0.65360 0.92119 0.85631 0.89208 0.22059 0.05767 0.15643 1.17430 0.81424 0.72209 0.63030 0.86601 0.87831 0.90985 0.09158 0.13406 0.18201 1.17429 0.81428 0.72301 0.62337 0.87703 0.89550 0.88569 0.11062 0.14304 0.13503 1.17431 0.81421 0.72348 0.62767 0.85807 0.88602 0.90592 0.09075 0.13431 0.17464 1.17424 0.81426 0.72134 0.72769 0.92160 0.89566 0.89146 0.24317 0.19870 0.19938 1.17425 0.81435 0.72411 0.68950 0.90783 0.88949 0.90419 0.21503 0.17931 0.21332 1.17463 0.81407 0.80915 0.19481 0.78331 0.75934 0.89758 0.07378 0.10445 0.03034 1.17435 0.81410 0.72400 0.84944 0.80476 0.90466 0.91811 0.13272 0.20030 0.18598 0.51223 0.29317 0.51540 0.20729 0.51504 0.28245 0.51193 0.27448 0.51693 0.28439 0.51087 0.28179 0.51270 0.25080 0.51491 0.28239 0.51370 0.29287 0.51485 0.28143 0.51292 0.28068 0.51341 0.29262 0.51739 0.27929 0.51052 0.28020 0.51216 0.26640 0.51458 0.24209 0.51097 0.27231 0.51050 0.27860 0.51259 0.27231 0.50377 0.20735 0.50403 0.20901 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 Cl 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 -0.015809 -0.298757 -0.215113 -0.068540 -0.069020 -0.011389 -0.457044 -0.468231 -0.402748 -0.381856 -0.389395 -0.787506 -0.711386 0.358548 -0.708431 0.194603 0.277311 0.202511 0.213581 0.198678 0.207342 0.236506 0.202703 0.193421 0.203722 0.206396 0.193970 0.203316 0.209282 0.221440 0.243331 0.216720 0.210904 0.215100 0.288884 0.286957 0.00000 1.29518664e+00 -9.44881288e-01 5.69136656e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2920 -2.4016 1.4466 4.3241 -110.5876 -101.5250 -99.5162 8.2045 -5.9202 3.9231 -6.7113 2.3512 4.3601 8.2045 -5.9202 3.9231 92.6832 -68.5686 -12.8756 29.8358 -52.6386 3.1775 19.3490 -24.7959 -4.7877 -4.7252 -4022.1228 -2100.7892 -561.5493 392.9271 25.7111 321.5137 -91.7794 6.7538 -82.9987 -1057.9839 -756.5320 -444.7891 -39.0842 11.3032 105.3404 0 -1079.4890838 8.632E-9 1.378E-5 -4.9897111,1.7480853,3.2416258,6.099881,-4.4014882,2.9167101 C01 [X(C12H21Cl1O2)] 1.2951866 -0.9448813 0.5691367 @ -0.000007221 -0.000006260 -0.000000525 0.000025602 0.000022953 -0.000059246 0.000002180 -0.000005775 -0.000015913 0.000010414 0.000028806 0.000011356 -0.000057245 -0.000005573 0.000041004 -0.000013858 -0.000033027 0.000006527 -0.000002261 -0.000003077 -0.000006119 -0.000000819 -0.000014764 -0.000016338 0.000012898 -0.000011062 0.000002437 0.000006845 0.000005539 0.000003442 0.000004302 0.000019705 -0.000004559 0.000014393 0.000033086 -0.000001417 -0.000001686 0.000003373 0.000012501 0.000023373 -0.000036190 0.000027034 -0.000005691 0.000009758 -0.000009039 -0.000001827 -0.000002483 0.000007561 -0.000010043 -0.000011350 0.000000662 0.000001741 0.000006189 -0.000005804 0.000002075 0.000003375 -0.000003588 0.000010002 0.000012977 0.000005121 0.000008355 -0.000001016 0.000001300 0.000003495 -0.000008369 -0.000001170 0.000004168 0.000001418 0.000002028 0.000005659 -0.000000691 0.000003075 0.000005549 -0.000003357 0.000000972 0.000002083 -0.000004778 -0.000000016 0.000003722 -0.000000300 0.000009308 -0.000005916 -0.000009238 0.000003673 -0.000008293 0.000002814 -0.000000609 0.000002978 0.000001336 -0.000005542 -0.000005643 -0.000000219 0.000004846 -0.000001149 0.000014333 -0.000004908 0.000000074 0.000001369 0.000000609 -0.000019312 0.000010845 -0.000000249 -0.000003723 -0.000013740 -0.000002798 -0.000005220 -0.000006607 -0.000005616 211.58019999999993 AuxInfo=1/0/N:13,12,11,9,10,7,8,15,6,4,5,14,1,3,2/CRV:12.3,14.1/rA:36ClOO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s5;s7;s8s9;s6;s6;s11;s2s3;s1s14;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000254445 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H21ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.58019999999993 0 1 AuxInfo=1/0/N:13,12,11,9,10,7,8,15,6,4,5,14,1,3,2/CRV:12.3,14.1/rA:36ClOO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s5;s7;s8s9;s6;s6;s11;s2s3;s1s14;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22006.inp" -scrdir="/scratch/" chk=000254445-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000254445 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 35 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 34.9688527 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000292 0.000074 0.096110 0.022950 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.208598e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1171.3446452248 200 456 200 63 63 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 36 36 36 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 0 211.58019999999993 AuxInfo=1/0/N:13,12,11,9,10,7,8,15,6,4,5,14,1,3,2/CRV:12.3,14.1/rA:36ClOO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s5;s7;s8s9;s6;s6;s11;s2s3;s1s14;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.033908 0.000000 3.090023 2.341845 0.000000 6.415110 2.453488 4.199634 0.000000 5.299569 1.518363 2.817639 1.544234 0.000000 6.439160 2.983130 4.550123 1.566001 2.605764 0.000000 6.910177 2.975340 5.134137 1.555424 2.535452 2.597451 0.000000 5.871872 2.481107 3.414586 2.580009 1.539800 3.985506 2.969392 0.000000 7.400774 3.595224 5.508324 2.578308 2.974003 3.977198 1.547294 2.544010 0.000000 6.441007 3.035514 4.544992 3.025487 2.564826 4.493814 2.551626 1.544524 1.545729 0.000000 7.949827 4.480300 6.082906 2.567313 3.947436 1.557931 3.176401 5.133166 4.550419 5.455753 0.000000 6.125915 3.342343 4.070039 2.594804 2.961075 1.548947 3.966678 4.444015 5.165591 5.362015 2.545164 0.000000 8.424516 5.445925 6.949253 3.957758 5.207539 2.608363 4.459620 6.518660 5.928558 6.824865 1.545073 3.175090 0.000000 2.819758 1.391634 1.245653 3.685075 2.481848 3.995352 4.363771 3.243202 4.869856 4.032088 5.550453 3.868207 6.366282 0.000000 1.857604 2.348767 2.493574 4.729131 3.782721 4.814892 5.096481 4.492143 5.685985 4.911310 6.309201 4.815114 6.882717 1.527632 0.000000 7.304347 3.394355 4.794985 1.114861 2.122817 2.176190 2.175888 2.787787 2.797589 3.360845 2.683468 2.934304 4.203478 4.511309 5.702204 0.000000 5.259289 2.116702 2.414455 2.207211 1.103934 2.854088 3.513297 2.175002 3.982937 3.513253 4.194316 2.606380 5.368649 2.539880 4.003115 2.482337 0.000000 5.924562 2.776126 4.562394 2.171953 2.973948 1.110927 2.712329 4.350906 4.188198 4.650192 2.174825 2.168276 2.751836 3.763871 4.243999 3.068446 3.384402 0.000000 6.267222 2.640937 4.968198 2.177273 2.812329 2.833350 1.108353 3.362102 2.181103 2.819522 3.606275 4.177263 4.626429 3.991474 4.415930 3.086558 3.830175 2.496329 0.000000 7.853870 3.971295 6.129554 2.196012 3.498585 2.811809 1.105339 3.979723 2.180973 3.505539 2.809171 4.311059 4.010703 5.355459 6.018416 2.529196 4.366790 2.962085 1.778476 0.000000 6.815291 3.427974 4.106243 2.857572 2.147840 4.294172 3.393958 1.109582 2.834529 2.182866 5.231048 4.664908 6.703704 4.152370 5.502902 2.609554 2.460471 4.890051 4.057503 4.231344 0.000000 5.331848 2.701965 2.918113 3.521891 2.171748 4.773537 3.968419 1.105808 3.514545 2.203150 6.051703 4.994345 7.367347 2.984705 4.226876 3.785194 2.482859 5.050642 4.177855 5.021207 1.776851 0.000000 7.956362 4.355706 6.372885 3.532492 3.983718 4.779515 2.187423 3.506269 1.107064 2.189884 5.210958 6.086086 6.478056 5.621852 6.227386 3.808572 5.033150 4.827337 2.507123 2.507074 3.845811 4.362787 0.000000 8.230349 4.341242 6.037895 2.853850 3.375669 4.284685 2.183677 2.830410 1.110244 2.181541 4.629128 5.387443 6.100745 5.575199 6.559558 2.617839 4.209986 4.737594 3.096043 2.502970 2.669400 3.850322 1.779450 0.000000 7.135824 4.040089 5.255509 4.024586 3.514788 5.540079 3.515670 2.183098 2.195067 1.106588 6.426400 6.364297 7.839260 4.879720 5.747543 4.173124 4.338580 5.747536 3.836840 4.350913 2.493664 2.551116 2.545087 2.502683 0.000000 5.751495 2.741266 4.363490 3.441205 2.866879 4.705098 2.831778 2.177561 2.178071 1.107639 5.791793 5.585309 7.017628 3.642654 4.219286 4.055123 3.857413 4.602727 2.648132 3.827628 3.092752 2.508578 2.496648 3.091905 1.780520 0.000000 8.541114 5.019557 6.363564 2.889597 4.191305 2.181370 3.726099 5.272091 4.882798 5.762157 1.110583 2.711544 2.183654 6.026593 6.972813 2.570788 4.250673 3.082476 4.375322 3.380955 5.141960 6.195327 5.640248 4.719725 6.644090 6.271167 0.000000 8.411038 4.739192 6.611830 2.680525 4.204428 2.194527 2.728624 5.162973 4.032972 5.181159 1.106674 3.498541 2.162043 5.966387 6.664075 2.777826 4.685569 2.595956 3.227929 2.029540 5.261785 6.171262 4.521205 4.095020 6.094320 5.532766 1.773854 0.000000 6.809746 3.937922 4.379583 2.835052 3.155132 2.204366 4.337171 4.452327 5.341537 5.528487 2.861884 1.107912 3.672586 4.432049 5.584953 2.750404 2.575954 3.100279 4.782290 4.651779 4.411712 5.010636 6.343356 5.346648 6.428472 5.942703 2.577294 3.800082 0.000000 6.552551 4.212204 4.850817 3.551213 4.029436 2.197321 4.782013 5.532500 6.100311 6.388849 2.732312 1.104281 2.784109 4.625424 5.353683 3.885344 3.675862 2.548994 4.896241 4.968274 5.765355 6.064476 6.954731 6.336987 7.415478 6.547183 2.942345 3.794586 1.784022 0.000000 5.099802 2.783181 3.083774 2.917055 2.709949 2.220775 4.263745 4.193766 5.337621 5.227396 3.523541 1.103983 4.119712 2.968711 3.932151 3.434448 2.202515 2.502162 4.302791 4.833085 4.573206 4.520256 6.270195 5.687081 6.219106 5.317070 3.773911 4.377378 1.788179 1.773707 0.000000 9.521090 6.446367 8.000809 4.745542 6.105512 3.560770 5.096159 7.321741 6.488110 7.540090 2.197314 4.164255 1.105646 7.426284 7.955016 4.828140 6.291754 3.770014 5.354678 4.447316 7.412008 8.233832 6.954128 6.545489 8.502949 7.799853 2.540056 2.474427 4.495691 3.761539 5.163502 0.000000 8.060862 5.322634 6.968781 4.205265 5.379115 2.858707 4.464330 6.702740 5.993872 6.861262 2.197337 3.584934 1.106597 6.228505 6.506281 4.694952 5.666550 2.549828 4.370332 4.045844 7.052997 7.510716 6.423389 6.347409 7.911927 6.884942 3.109116 2.543811 4.322201 3.185729 4.336073 1.786297 0.000000 8.307767 5.669554 6.838313 4.405188 5.451430 2.920447 5.186436 6.862826 6.645574 7.377938 2.212382 2.910272 1.104830 6.391331 6.929503 4.621831 5.398370 3.125423 5.336869 4.895762 7.029186 7.614792 7.298737 6.805607 8.407597 7.567113 2.546209 3.100149 3.364828 2.189788 3.825826 1.780805 1.786065 0.000000 2.424858 2.641388 3.164323 4.715802 4.079314 4.466051 5.085060 5.055695 5.938493 5.427824 5.867086 4.477884 6.221519 2.165899 1.100650 5.747239 4.300652 3.728694 4.328004 5.868477 6.029753 4.985746 6.452057 6.821866 6.369088 4.764471 6.624625 6.267456 5.393755 4.825409 3.683003 7.294119 5.742348 6.236491 0.000000 2.427428 2.583387 3.210293 4.931107 4.038689 5.227793 4.971415 4.472079 5.379070 4.558113 6.663975 5.508310 7.311481 2.167718 1.099970 5.933232 4.500765 4.597861 4.182928 5.907047 5.558294 4.215374 5.755495 6.345618 5.314686 3.685560 7.386177 6.845863 6.274860 6.111918 4.736907 8.338015 6.865616 7.507246 1.796014 0.000000 C12H21ClO2 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 0 211.58019999999993 AuxInfo=1/0/N:13,12,11,9,10,7,8,15,6,4,5,14,1,3,2/CRV:12.3,14.1/rA:36ClOO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s5;s7;s8s9;s6;s6;s11;s2s3;s1s14;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6336188 0.2945897 0.2295533 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 45527 LenC2= 8530 LenP2D= 27756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.49D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1079.10992375137 -1079.10818049395 0.001743257420 -1079.33238921765 -0.224208723704 -1078.43085923949 0.901529978161 -1079.39614722162 -0.965287982124 -1079.48706966468 -0.090922443059 -1079.48861338755 -0.001543722873 -1079.48888035509 -0.000266967537 -1079.48890497452 -0.000024619429 -1079.48911398858 -0.000209014068 -1079.48911369439 0.000000294193 -1079.48911437841 -0.000000684014 -1079.48911460952 -0.000000231110 -1079.48911471771 -0.000000108195 -1079.48911472010 -0.000000002393 -1079.48911472026 -0.000000000159 -1079.48911472028 -0.000000000016 -1079.48911472 17 1.074985960730e+03 -4.878437580206e+03 1.552617859531e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 402653184 MDV= 200496777 LenX= 200496777 LenY= 200456336 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= 20100 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085743. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.63D-15 1.00D-09 XBig12= 1.53D+02 3.59D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.63D-15 1.00D-09 XBig12= 3.37D+01 1.40D+00. 108 vectors produced by pass 2 Test12= 8.63D-15 1.00D-09 XBig12= 1.50D-01 7.57D-02. 108 vectors produced by pass 3 Test12= 8.63D-15 1.00D-09 XBig12= 1.14D-04 1.74D-03. 50 vectors produced by pass 4 Test12= 8.63D-15 1.00D-09 XBig12= 7.53D-09 6.96D-06. 4 vectors produced by pass 5 Test12= 8.63D-15 1.00D-09 XBig12= 3.86D-13 1.03D-07. 2 vectors produced by pass 6 Test12= 8.63D-15 1.00D-09 XBig12= 2.21D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 488 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.694 4.286 138.785 -6.264 -0.730 120.432 247.867 17.069 196.328 -16.810 -1.157 225.182 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2240.800S 2018-02-14T08:08:50.000+01:00 -100.69571 -18.81135 -18.77185 -10.04224 -9.97370 -9.96065 -9.90908 -9.90284 -9.90124 -9.89464 -9.89438 -9.89228 -9.89211 -9.88363 -9.88202 -9.17430 -7.00081 -6.98593 -6.98587 -1.01534 -0.94055 -0.78421 -0.76674 -0.72582 -0.69027 -0.67385 -0.65512 -0.63958 -0.58435 -0.56088 -0.54667 -0.53054 -0.50191 -0.47211 -0.46540 -0.44813 -0.43217 -0.41746 -0.41155 -0.40031 -0.39562 -0.37540 -0.37417 -0.36970 -0.36773 -0.35830 -0.35115 -0.33832 -0.33352 -0.32448 -0.31949 -0.31309 -0.30403 -0.29581 -0.28770 -0.28013 -0.27569 -0.27099 -0.25941 -0.25881 -0.25745 -0.25171 -0.23869 -0.05577 -0.03369 0.05415 0.07305 0.08357 0.08777 0.09428 0.09795 0.10403 0.10805 0.11755 0.12128 0.12753 0.13045 0.14273 0.14411 0.14713 0.15016 0.15612 0.16177 0.16482 0.17645 0.17781 0.18356 0.18663 0.19333 0.19964 0.20151 0.20285 0.20609 0.21882 0.22306 0.22930 0.23334 0.24793 0.25955 0.26347 0.26939 0.27677 0.28295 0.29162 0.29522 0.30387 0.30830 0.31543 0.32362 0.33267 0.34908 0.35454 0.36247 0.36739 0.38671 0.40059 0.41414 0.42564 0.43427 0.43974 0.45295 0.46660 0.47638 0.47947 0.48274 0.49415 0.50931 0.52045 0.52410 0.54225 0.54463 0.57038 0.60415 0.62327 0.63988 0.66620 0.67754 0.71256 0.71781 0.74913 0.76432 0.78044 0.80205 0.84510 0.85187 0.87314 0.88165 0.88834 0.89749 0.93400 0.95494 0.96260 0.98582 1.00802 1.03372 1.04558 1.05210 1.06422 1.07965 1.08640 1.10089 1.10675 1.11078 1.12705 1.13614 1.16004 1.17075 1.17487 1.18427 1.20045 1.21948 1.25073 1.26484 1.30803 1.34051 1.37645 1.40157 1.46429 1.54523 1.69552 1.78387 5.89600 5.90500 5.91483 8.65764 22.36291 22.44162 22.55298 22.56328 22.59611 22.60182 22.62990 22.66227 22.67441 22.68072 22.69525 22.71092 41.52771 41.53164 217.53092 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 Cl 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 -0.015792 -0.298739 -0.215126 -0.068955 -0.068908 -0.011466 -0.456688 -0.467935 -0.402601 -0.382234 -0.389402 -0.787530 -0.711424 0.358531 -0.708432 0.194690 0.277275 0.202548 0.213494 0.198618 0.207273 0.236473 0.202695 0.193384 0.203754 0.206463 0.193976 0.203334 0.209329 0.221454 0.243344 0.216729 0.210916 0.215115 0.288891 0.286944 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 Cl O O C C C C C C C C C C C C -0.015792 -0.298739 -0.215126 0.125735 0.208367 0.191082 -0.044575 -0.024189 -0.006522 0.027983 0.007908 -0.113403 -0.068664 0.358531 -0.132596 0.00000 1.49693720e+00 4.46719334e-01 -6.73891028e-01 1.63693859e+02 4.28631847e+00 1.38785331e+02 -6.26427285e+00 -7.29819022e-01 1.20431830e+02 -7.6978 -6.0348 -3.4102 -0.0022 -0.0009 0.0007 16.7791 32.2955 45.1601 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.2935 32.2351 45.1192 52.8217 58.7311 78.8231 104.5200 141.2883 177.4948 194.1221 216.1200 234.4383 249.4463 273.0042 296.9690 303.8931 328.6969 357.3087 407.2363 431.4940 456.3702 499.8914 536.2629 554.2470 619.1796 657.5859 726.2902 762.0820 782.1387 796.4033 825.5854 851.9810 856.3045 899.1404 905.8682 914.6058 917.2290 938.0171 961.5319 981.9382 1000.9858 1040.4713 1050.9145 1064.8659 1079.9692 1097.1749 1117.1984 1130.9091 1139.2524 1149.0426 1151.5280 1159.6836 1201.7310 1225.2592 1245.9243 1258.0270 1272.1803 1279.7473 1297.3419 1306.1341 1318.7453 1325.4401 1326.6868 1336.0388 1340.6527 1346.6001 1354.8835 1370.0447 1386.4926 1394.2665 1423.3202 1457.5695 1460.5854 1464.7244 1466.9886 1473.4785 1475.0569 1479.1047 1487.2734 1498.7699 1663.6461 2928.2985 2958.7350 2963.4895 2970.7965 2975.7344 2977.2961 2977.8446 2984.7094 2986.0578 3026.2288 3030.6253 3040.8262 3048.3845 3050.0085 3054.7050 3057.9572 3066.6810 3069.5730 3075.8019 3082.4002 3133.5429 4.6260 4.2645 4.3902 1.9550 2.8176 3.5891 3.1218 4.9270 2.3023 2.5637 1.5737 1.6243 4.7239 3.1483 1.6390 2.6564 3.0726 2.4944 2.7078 2.4041 2.2697 2.9786 2.4599 3.3102 3.2428 5.6474 5.0806 1.3398 1.7767 2.8973 2.2561 2.0808 2.3295 1.9307 2.7217 1.8149 2.4200 2.3134 1.2626 1.9632 1.6384 2.0042 1.7051 2.0179 1.8979 1.5921 3.1519 1.5405 2.2187 1.1493 2.1552 1.8761 1.5064 1.3537 1.3303 1.2465 1.2183 1.4048 1.2875 1.2233 1.4979 1.3883 1.5596 1.5187 1.4405 1.4078 1.4320 1.4475 1.2221 1.1994 1.0876 1.0851 1.0856 1.0703 1.0804 1.0903 1.0445 1.0669 1.0538 1.0465 10.6066 1.0807 1.0724 1.0637 1.0625 1.0441 1.0527 1.0521 1.0634 1.0622 1.0968 1.0956 1.0975 1.0919 1.0952 1.1005 1.0574 1.0966 1.0988 1.0992 1.0980 1.1074 0.0001 0.0026 0.0053 0.0032 0.0057 0.0131 0.0201 0.0579 0.0427 0.0569 0.0433 0.0526 0.1732 0.1382 0.0852 0.1445 0.1956 0.1876 0.2646 0.2637 0.2785 0.4385 0.4168 0.5991 0.7325 1.4388 1.5790 0.4585 0.6404 1.0827 0.9060 0.8899 1.0064 0.9196 1.3159 0.8945 1.1996 1.1993 0.6878 1.1153 0.9672 1.2784 1.1095 1.3482 1.3042 1.1292 2.3178 1.1608 1.6967 0.8940 1.6838 1.4866 1.2818 1.1974 1.2167 1.1623 1.1617 1.3555 1.2767 1.2296 1.5348 1.4370 1.6174 1.5972 1.5254 1.5041 1.5488 1.6008 1.3841 1.3737 1.2981 1.3583 1.3645 1.3529 1.3698 1.3947 1.3390 1.3752 1.3733 1.3850 17.2961 5.4600 5.5309 5.5038 5.5251 5.4472 5.4978 5.4968 5.5816 5.5800 5.9181 5.9290 5.9789 5.9783 6.0027 6.0502 5.8255 6.0765 6.1000 6.1270 6.1465 6.4067 3.2418 0.0398 2.8478 0.1441 2.7913 1.1802 0.3388 1.7511 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