Gaussian 09 GINC-KIMIK2024 CBGUSER 000102874 EM64L-G09RevD.01 30-Jul-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 240.12479999999988 0 1 AuxInfo=1/0/N:13,14,7,8,9,11,10,12,15,17,16,18,3,5,4,6,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,13.1,14.1,15.1,16.1/rA:28OOO1O1O1O1CCCCCCCCC3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s7;s8s13;s1s3s9;s1s4s10;s2s5s11;s2s6s12;s7;s8;s9;s10;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12501.inp" -scrdir="/scratch/" chk=000102874.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 000102874 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 5 6 7 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 16 17 18 15 16 17 18 9 11 13 19 10 12 14 20 10 15 21 16 22 12 17 23 18 24 14 25 26 27 28 1.3627 1.3632 1.3957 1.3958 1.2213 1.2218 1.2159 1.2159 1.5554 1.5335 1.5512 1.0942 1.5536 1.5312 1.56 1.0942 1.5402 1.4977 1.0981 1.4999 1.0965 1.5169 1.4907 1.1053 1.4905 1.1051 1.5523 1.0971 1.0958 1.0953 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 17 9 9 9 11 11 13 10 10 10 12 12 14 7 7 7 10 10 15 8 8 8 9 9 16 7 7 7 12 12 17 8 8 8 11 11 18 7 7 7 14 14 25 8 8 8 13 13 27 1 1 3 1 1 4 2 2 5 2 2 6 1 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 16 18 11 13 19 13 19 19 12 14 20 14 20 20 10 15 21 15 21 21 9 16 22 16 22 22 12 17 23 17 23 23 11 18 24 18 24 24 14 25 26 25 26 26 13 27 28 27 28 28 3 9 9 4 10 10 5 11 11 6 12 12 111.9546 109.4804 102.0014 108.357 111.8262 111.2946 112.1886 110.8197 111.6057 107.2582 111.6979 102.401 112.4639 110.9182 109.2961 116.2626 110.7822 103.974 109.5078 106.6866 111.0746 113.1311 110.6551 103.1626 110.0974 108.4535 108.2954 130.7201 106.7298 97.8991 111.8841 100.7128 108.2939 130.6954 106.6675 97.8888 111.9469 100.7731 110.5878 109.4463 111.0656 109.8308 109.5353 106.281 109.0214 111.4618 110.6548 110.5052 109.3966 105.7579 124.6585 109.561 125.7535 124.4582 110.1335 125.3857 126.5817 104.3372 128.8227 126.5887 104.3421 128.8156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 16 16 15 15 18 18 17 17 11 11 11 13 13 13 19 19 19 9 9 9 13 13 13 19 19 19 9 9 9 11 11 11 19 19 19 12 12 12 14 14 14 20 20 20 10 10 10 14 14 14 20 20 20 10 10 10 12 12 12 20 20 20 7 7 7 15 15 15 21 21 21 7 7 10 10 21 21 8 8 9 9 22 22 7 7 7 17 17 17 23 23 23 7 7 12 12 23 23 8 8 11 11 24 24 7 7 7 25 25 25 26 26 26 1 1 1 1 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 16 16 17 17 18 18 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 3 9 4 10 5 11 6 12 10 15 21 10 15 21 10 15 21 12 17 23 12 17 23 12 17 23 14 25 26 14 25 26 14 25 26 9 16 22 9 16 22 9 16 22 11 18 24 11 18 24 11 18 24 13 27 28 13 27 28 13 27 28 8 16 22 8 16 22 8 16 22 1 3 1 3 1 3 1 4 1 4 1 4 8 18 24 8 18 24 8 18 24 2 5 2 5 2 5 2 6 2 6 2 6 8 27 28 8 27 28 8 27 28 176.1199 -5.6797 179.945 -1.709 -169.1671 16.2745 -169.0552 16.3365 -51.2611 -168.5231 69.4898 66.2374 -51.0247 -173.0117 -171.3306 71.4074 -50.5796 81.9321 -159.6715 -38.6855 -33.4357 84.9607 -154.0533 -158.2527 -39.8563 81.1297 -49.323 -170.4498 72.5114 62.0523 -59.0745 -176.1133 -172.3661 66.5071 -50.5317 60.5716 176.0384 -62.0313 -50.8303 64.6365 -173.4332 -172.5654 -57.0985 64.8317 -32.7248 85.633 -153.3811 81.7192 -159.923 -38.9371 -159.1703 -40.8125 80.1735 67.492 -54.7613 -172.1518 -50.0951 -172.3484 70.2611 -170.2858 67.4609 -49.9296 -13.7793 -135.2777 109.1455 110.9882 -10.5102 -126.0871 -135.3041 103.1976 -12.3793 130.4333 -51.3908 10.267 -171.557 -105.4446 72.7314 -112.1701 66.1571 7.927 -173.7458 124.6742 -56.9986 -35.9081 -173.5643 81.4082 -173.6013 48.7425 -56.2851 81.449 -56.2072 -161.2347 -163.5172 22.092 -40.998 144.6111 73.158 -101.2328 -163.5221 22.0346 -41.0343 144.5225 73.199 -101.2443 -15.5497 107.2786 -136.6769 105.3489 -131.8228 -15.7784 -138.2802 -15.4519 100.5925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7666 LenP2D= 26649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.41D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00401 0.00572 0.00943 0.01029 0.01085 0.01389 0.01551 0.01747 0.01767 0.01974 0.02717 0.03028 0.03142 0.03454 0.03618 0.03715 0.03967 0.04157 0.04363 0.04413 0.04763 0.04888 0.04946 0.05298 0.05427 0.05740 0.06305 0.06513 0.06857 0.07464 0.07666 0.07802 0.07901 0.08086 0.08283 0.08836 0.10799 0.11745 0.14481 0.15068 0.16244 0.18993 0.19478 0.22147 0.22870 0.23621 0.24137 0.24241 0.24960 0.25002 0.25210 0.25455 0.26389 0.27217 0.27776 0.29283 0.30200 0.30903 0.31384 0.31811 0.33109 0.33137 0.33895 0.33987 0.34020 0.34078 0.34159 0.34213 0.34324 0.34330 0.34867 0.44856 0.45377 0.50597 0.94009 0.94726 0.96335 0.97217 RFO step: Lambda=-1.37859654D-06. 1 2 3 0.00076398 0.00000124 0.00000000 0.00000169 0.00000101 0.00000101 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.73502 2.73764 2.79591 2.79753 2.32715 2.32608 2.31971 2.32000 2.96209 2.92723 2.94022 2.08325 2.96335 2.92176 2.95634 2.08412 2.95577 2.88987 2.09280 2.89153 2.08667 2.93987 2.87089 2.10360 2.86922 2.10183 2.97622 2.08875 2.08531 2.08796 2.08723 1.92219 1.90928 1.76485 1.89872 1.93686 1.93704 1.97129 1.94635 1.92327 1.88099 1.92248 1.79983 1.97562 1.95645 1.92871 2.00106 1.90089 1.83646 1.93750 1.85787 1.91950 1.93451 1.91690 1.83026 1.97920 1.88171 1.88626 2.26927 1.87331 1.74985 1.87436 1.78116 1.89516 2.28175 1.84777 1.75291 1.86738 1.78680 1.92421 1.90987 1.90812 1.94036 1.92652 1.85331 1.91353 1.92752 1.90864 1.93732 1.92343 1.85254 2.11757 1.90517 2.26038 2.11497 1.91000 2.25783 2.12281 1.80991 2.34921 2.12284 1.80802 2.35114 3.05981 -0.09265 3.13627 -0.03291 -2.92514 0.26289 -2.92376 0.26312 -0.88257 -2.95411 1.25013 1.15765 -0.91389 -2.99284 -2.97795 1.23369 -0.84526 1.41191 -2.75519 -0.60477 -0.59999 1.51610 -2.61667 -2.80058 -0.68449 1.46592 -0.81048 -2.94976 1.31041 1.11644 -1.02284 -3.04585 -2.95236 1.19154 -0.83147 1.09971 3.11553 -1.09021 -0.85218 1.16365 -3.04210 -2.99151 -0.97568 1.10177 -0.60981 1.53348 -2.60980 1.39411 -2.74579 -0.60588 -2.77130 -0.62801 1.51190 1.19694 -0.94316 -2.97558 -0.83723 -2.97732 1.27344 -2.96795 1.17514 -0.85729 -0.27493 -2.35569 1.87898 1.89422 -0.18654 -2.23505 -2.38599 1.81644 -0.23208 2.29808 -0.85555 0.17534 -2.97829 -1.88222 1.24734 -1.93123 1.17983 0.13942 -3.03270 2.25343 -0.91870 -0.61213 -3.04925 1.37501 -3.02570 0.82037 -1.03856 1.40386 -1.03326 -2.89219 -2.83411 0.36302 -0.66447 2.53266 1.26313 -1.82293 -2.86276 0.33310 -0.66552 2.53034 1.25713 -1.83019 -0.31705 1.81722 -2.41875 1.80422 -2.34470 -0.29748 -2.42697 -0.29271 1.75451 -0.00016 -0.00002 0.00002 0.00010 0.00008 0.00008 -0.00001 -0.00003 0.00000 -0.00008 0.00005 -0.00001 0.00001 -0.00005 -0.00001 0.00000 0.00003 0.00001 0.00002 -0.00005 0.00002 0.00015 0.00001 0.00000 0.00000 -0.00002 0.00006 0.00000 0.00000 -0.00001 0.00001 0.00004 0.00005 -0.00004 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00000 0.00001 0.00003 0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00005 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00010 -0.00010 0.00012 0.00008 -0.00001 0.00008 -0.00002 -0.00004 -0.00001 -0.00003 -0.00004 -0.00002 -0.00003 0.00000 0.00002 0.00000 0.00003 0.00005 0.00000 0.00001 0.00004 -0.00002 0.00000 0.00002 -0.00003 0.00004 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00003 0.00002 0.00004 -0.00001 0.00001 0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00001 0.00005 0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00007 0.00003 -0.00007 0.00004 -0.00005 -0.00009 0.00016 -0.00010 0.00014 -0.00010 0.00014 -0.00003 -0.00004 -0.00002 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00005 -0.00006 0.00005 -0.00005 0.00008 -0.00002 0.00005 -0.00007 0.00007 -0.00006 0.00009 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00008 -0.00001 -0.00012 -0.00019 -0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00033 0.00016 -0.00001 -0.00007 0.00005 -0.00005 0.00000 -0.00021 0.00009 -0.00001 0.00030 -0.00002 0.00023 -0.00001 0.00000 0.00004 -0.00003 -0.00031 -0.00001 -0.00003 -0.00003 -0.00005 -0.00009 0.00028 -0.00063 0.00059 0.00005 0.00009 -0.00011 0.00000 0.00004 0.00004 -0.00007 0.00004 0.00001 -0.00005 0.00001 0.00011 0.00002 0.00010 -0.00021 -0.00005 0.00005 -0.00028 0.00013 0.00006 -0.00018 0.00020 -0.00023 0.00015 -0.00019 0.00039 -0.00007 -0.00006 -0.00019 0.00024 -0.00004 0.00032 -0.00002 -0.00035 0.00001 0.00009 -0.00006 -0.00004 -0.00003 0.00002 -0.00017 0.00017 -0.00012 0.00010 -0.00003 0.00005 -0.00008 -0.00003 0.00008 0.00002 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0.00014 -0.00039 -0.00017 -0.00016 -0.00069 -0.00068 -0.00065 -0.00063 -0.00061 -0.00058 -0.00056 -0.00031 -0.00028 -0.00026 0.00002 -0.00002 -0.00002 0.00035 0.00032 0.00031 0.00031 0.00027 0.00027 0.00032 0.00029 -0.00005 0.00016 0.00013 -0.00021 -0.00003 -0.00007 -0.00040 -0.00048 -0.00032 -0.00026 -0.00043 -0.00027 -0.00022 -0.00031 -0.00015 -0.00009 -0.00052 -0.00061 -0.00056 -0.00047 -0.00055 -0.00050 -0.00049 -0.00058 -0.00053 0.00033 -0.00016 0.00034 -0.00015 0.00030 -0.00019 0.00060 0.00139 0.00059 0.00138 0.00062 0.00141 -0.00015 0.00010 -0.00014 -0.00008 0.00016 -0.00008 0.00018 0.00042 0.00019 -0.00011 -0.00077 -0.00005 -0.00071 0.00025 -0.00041 -0.00017 -0.00070 -0.00013 -0.00067 0.00028 -0.00026 0.00061 0.00038 0.00036 0.00062 0.00039 0.00037 0.00052 0.00029 0.00027 -0.00038 -0.00019 -0.00012 0.00000 0.00005 0.00004 -0.00002 -0.00003 -0.00004 -0.00003 0.00009 -0.00002 0.00006 -0.00007 -0.00006 -0.00002 0.00021 -0.00007 0.00003 -0.00016 0.00003 0.00011 -0.00002 0.00000 0.00000 -0.00002 0.00013 -0.00001 0.00002 -0.00001 0.00003 0.00008 0.00027 -0.00030 0.00006 -0.00005 0.00003 0.00005 0.00017 0.00014 0.00000 0.00010 -0.00027 0.00008 -0.00007 0.00005 0.00023 -0.00007 -0.00007 -0.00011 -0.00003 0.00003 -0.00016 0.00008 -0.00002 -0.00010 0.00017 -0.00013 0.00005 -0.00011 0.00038 0.00030 -0.00040 -0.00004 -0.00006 -0.00024 0.00036 0.00033 -0.00024 0.00010 0.00008 -0.00002 -0.00010 -0.00006 0.00000 -0.00004 -0.00003 -0.00001 0.00001 0.00003 0.00005 0.00004 -0.00004 -0.00004 -0.00002 0.00011 0.00008 0.00011 0.00010 -0.00009 0.00008 0.00013 -0.00006 0.00047 -0.00251 -0.00365 0.00300 0.00201 -0.00026 0.00216 -0.00051 -0.00025 -0.00034 -0.00040 -0.00033 -0.00043 -0.00049 -0.00011 -0.00021 -0.00027 0.00054 0.00103 0.00031 0.00061 0.00111 0.00038 0.00032 0.00082 0.00010 0.00007 0.00008 0.00005 -0.00024 -0.00023 -0.00026 -0.00002 -0.00002 -0.00004 -0.00048 -0.00058 -0.00042 -0.00023 -0.00033 -0.00017 -0.00020 -0.00030 -0.00014 0.00064 0.00112 0.00040 0.00056 0.00104 0.00032 0.00034 0.00082 0.00010 -0.00002 0.00001 -0.00002 -0.00005 -0.00002 -0.00005 0.00006 0.00009 0.00006 0.00029 0.00048 0.00034 0.00056 0.00074 0.00060 0.00043 0.00062 0.00048 0.00115 -0.00214 0.00101 -0.00229 0.00118 -0.00211 -0.00219 0.00516 -0.00225 0.00510 -0.00230 0.00505 -0.00076 -0.00093 -0.00089 -0.00101 -0.00117 -0.00114 -0.00080 -0.00097 -0.00094 0.00063 -0.00208 0.00091 -0.00181 0.00123 -0.00148 0.00076 -0.00244 0.00108 -0.00212 0.00147 -0.00173 0.00002 -0.00004 0.00005 0.00012 0.00006 0.00015 0.00002 -0.00004 0.00004 2.73464 2.73745 2.79579 2.79753 2.32720 2.32613 2.31969 2.31997 2.96205 2.92720 2.94030 2.08323 2.96341 2.92169 2.95628 2.08410 2.95598 2.88980 2.09282 2.89137 2.08670 2.93998 2.87087 2.10360 2.86922 2.10181 2.97636 2.08874 2.08533 2.08795 2.08725 1.92227 1.90955 1.76454 1.89878 1.93681 1.93708 1.97134 1.94651 1.92341 1.88098 1.92259 1.79955 1.97570 1.95638 1.92876 2.00129 1.90081 1.83639 1.93739 1.85785 1.91953 1.93435 1.91697 1.83024 1.97909 1.88188 1.88613 2.26932 1.87320 1.75023 1.87466 1.78076 1.89512 2.28170 1.84753 1.75326 1.86771 1.78656 1.92431 1.90995 1.90810 1.94026 1.92646 1.85331 1.91349 1.92749 1.90863 1.93734 1.92345 1.85259 2.11761 1.90513 2.26034 2.11495 1.91010 2.25791 2.12292 1.81001 2.34912 2.12291 1.80814 2.35107 3.06028 -0.09516 3.13262 -0.02992 -2.92313 0.26263 -2.92161 0.26261 -0.88281 -2.95445 1.24972 1.15732 -0.91432 -2.99333 -2.97806 1.23348 -0.84553 1.41244 -2.75415 -0.60447 -0.59938 1.51721 -2.61629 -2.80026 -0.68367 1.46602 -0.81041 -2.94969 1.31046 1.11620 -1.02307 -3.04611 -2.95238 1.19153 -0.83151 1.09923 3.11495 -1.09063 -0.85241 1.16332 -3.04226 -2.99171 -0.97598 1.10163 -0.60917 1.53460 -2.60940 1.39467 -2.74475 -0.60557 -2.77096 -0.62719 1.51199 1.19692 -0.94315 -2.97560 -0.83727 -2.97734 1.27339 -2.96788 1.17523 -0.85722 -0.27464 -2.35521 1.87932 1.89478 -0.18579 -2.23445 -2.38556 1.81706 -0.23160 2.29923 -0.85769 0.17634 -2.98058 -1.88104 1.24523 -1.93342 1.18499 0.13717 -3.02760 2.25113 -0.91364 -0.61289 -3.05018 1.37411 -3.02671 0.81919 -1.03970 1.40306 -1.03423 -2.89312 -2.83347 0.36094 -0.66356 2.53086 1.26436 -1.82441 -2.86200 0.33066 -0.66445 2.52822 1.25860 -1.83192 -0.31703 1.81718 -2.41870 1.80434 -2.34464 -0.29733 -2.42696 -0.29275 1.75456 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000042 0.006144 0.000764 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.286622e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 5 6 7 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 16 17 18 15 16 17 18 9 11 13 19 10 12 14 20 10 15 21 16 22 12 17 23 18 24 14 25 26 27 28 1.4473 1.4487 1.4795 1.4804 1.2315 1.2309 1.2275 1.2277 1.5675 1.549 1.5559 1.1024 1.5681 1.5461 1.5644 1.1029 1.5641 1.5293 1.1075 1.5301 1.1042 1.5557 1.5192 1.1132 1.5183 1.1122 1.5749 1.1053 1.1035 1.1049 1.1045 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 17 9 9 9 11 11 13 10 10 10 12 12 14 7 7 7 10 10 15 8 8 8 9 9 16 7 7 7 12 12 17 8 8 8 11 11 18 7 7 7 14 14 25 8 8 8 13 13 27 1 1 3 1 1 4 2 2 5 2 2 6 1 2 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 16 18 11 13 19 13 19 19 12 14 20 14 20 20 10 15 21 15 21 21 9 16 22 16 22 22 12 17 23 17 23 23 11 18 24 18 24 24 14 25 26 25 26 26 13 27 28 27 28 28 3 9 9 4 10 10 5 11 11 6 12 12 110.1334 109.3937 101.1183 108.7888 110.9738 110.9845 112.9466 111.5174 110.1952 107.7725 110.1501 103.1225 113.1949 112.0965 110.507 114.6521 108.9127 105.2215 111.0105 106.4483 109.9792 110.8394 109.8301 104.866 113.3996 107.8141 108.0749 130.0196 107.3327 100.2589 107.3931 102.0532 108.5849 130.7348 105.8696 100.4341 106.9929 102.3761 110.2493 109.4274 109.3274 111.1744 110.3815 106.187 109.6374 110.4388 109.3571 111.0004 110.2042 106.1426 121.3279 109.1583 129.5102 121.1787 109.4347 129.3638 121.6282 103.7 134.6 121.6296 103.5917 134.7102 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 16 16 15 15 18 18 17 17 11 11 11 13 13 13 19 19 19 9 9 9 13 13 13 19 19 19 9 9 9 11 11 11 19 19 19 12 12 12 14 14 14 20 20 20 10 10 10 14 14 14 20 20 20 10 10 10 12 12 12 20 20 20 7 7 7 15 15 15 21 21 21 7 7 10 10 21 21 8 8 9 9 22 22 7 7 7 17 17 17 23 23 23 7 7 12 12 23 23 8 8 11 11 24 24 7 7 7 25 25 25 26 26 1 1 1 1 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 16 16 17 17 18 18 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 14 14 14 14 14 14 14 14 3 9 4 10 5 11 6 12 10 15 21 10 15 21 10 15 21 12 17 23 12 17 23 12 17 23 14 25 26 14 25 26 14 25 26 9 16 22 9 16 22 9 16 22 11 18 24 11 18 24 11 18 24 13 27 28 13 27 28 13 27 28 8 16 22 8 16 22 8 16 22 1 3 1 3 1 3 1 4 1 4 1 4 8 18 24 8 18 24 8 18 24 2 5 2 5 2 5 2 6 2 6 2 6 8 27 28 8 27 28 8 27 175.3144 -5.3085 179.695 -1.8859 -167.5981 15.0624 -167.5194 15.0758 -50.5673 -169.2578 71.627 66.3284 -52.3621 -171.4773 -170.6241 70.6854 -48.4298 80.8964 -157.8605 -34.6509 -34.3768 86.8663 -149.9241 -160.4615 -39.2184 83.9912 -46.4372 -169.009 75.0809 63.9674 -58.6044 -174.5145 -169.1578 68.2703 -47.6397 63.0085 178.5069 -62.4643 -48.8264 66.6721 -174.2992 -171.4006 -55.9022 63.1265 -34.9394 87.8619 -149.5304 79.8764 -157.3222 -34.7145 -158.7838 -35.9824 86.6253 68.5796 -54.039 -170.4884 -47.9695 -170.5881 72.9625 -170.051 67.3305 -49.1189 -15.7526 -134.9713 107.6574 108.531 -10.6877 -128.059 -136.7071 104.0742 -13.2971 131.67 -49.0196 10.0461 -170.6436 -107.843 71.4674 -110.6513 67.5993 7.9884 -173.7611 129.1119 -52.6375 -35.0725 -174.7094 78.7822 -173.3596 47.0035 -59.505 80.4353 -59.2016 -165.71 -162.3824 20.7997 -38.0712 145.1109 72.3719 -104.446 -164.0243 19.0854 -38.1317 144.978 72.0284 -104.8619 -18.1657 104.1188 -138.5841 103.3741 -134.3415 -17.0443 -139.0554 -16.771 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13230 0.85926 0.95737 0.84848 1.24084 1.02543 1.20804 0.33574 0.07286 0.44281 1.13236 0.85921 0.95801 0.86566 1.21761 1.00416 1.22383 0.34277 0.10611 0.44776 1.13253 0.85910 0.98106 0.85021 1.28518 1.09462 1.00146 0.38808 0.22017 0.34002 1.13253 0.85910 0.98229 0.84511 1.30322 1.08833 0.98815 0.39821 0.21277 0.33374 1.13253 0.85910 0.98300 0.84676 1.29812 1.09787 0.98371 0.37873 0.22141 0.33262 1.13254 0.85910 0.98347 0.84373 1.26440 1.07523 1.03998 0.40134 0.19019 0.34090 1.17430 0.81403 0.72131 0.62593 0.82342 0.93152 0.86825 0.04040 0.17811 -0.01853 1.17430 0.81402 0.72126 0.62482 0.83140 0.94319 0.84918 0.01140 0.20007 0.00201 1.17422 0.81399 0.72061 0.61850 0.87083 0.87366 0.92737 0.11610 0.01645 0.23722 1.17421 0.81401 0.72214 0.59707 0.87634 0.88200 0.91663 0.10789 0.04229 0.17806 1.17417 0.81395 0.72403 0.59560 0.88970 0.88848 0.90847 0.04937 0.09281 0.13692 1.17417 0.81395 0.72375 0.59811 0.89408 0.88162 0.91132 0.12679 0.08150 0.08281 1.17424 0.81417 0.71887 0.64914 0.93970 0.87691 0.86103 0.26851 0.11265 0.10445 1.17426 0.81414 0.71905 0.65522 0.92998 0.85087 0.88972 0.30468 0.07401 0.14700 1.17451 0.81379 0.80734 0.21593 0.90440 0.84026 0.74510 0.15737 0.03352 0.14369 1.17450 0.81380 0.80585 0.22517 0.90048 0.84423 0.74456 0.16235 0.04184 0.15001 1.17453 0.81376 0.80455 0.21238 0.91243 0.83385 0.73251 0.16245 0.04581 0.13667 1.17453 0.81377 0.80508 0.21404 0.85801 0.85877 0.76128 0.16830 0.04115 0.13026 0.51511 0.20036 0.51457 0.19460 0.51387 0.16751 0.51469 0.16766 0.51356 0.19078 0.51087 0.18277 0.51814 0.23207 0.51637 0.22143 0.52115 0.21146 0.51794 0.23082 0.2214 0.7713 -0.8690 1.1828 -140.1640 -125.0966 -91.2229 -0.6593 -3.8530 0.9960 -21.3361 -6.2688 27.6049 -0.6593 -3.8530 0.9960 -0.9847 9.8203 10.8459 1.0958 -6.1185 -11.6996 -1.0780 -0.6147 -6.0562 6.5568 -3588.4140 -1404.0622 -452.6430 -26.2334 -42.1843 1.3146 7.6429 -12.1676 5.0014 -965.1416 -550.9297 -274.4162 4.4917 -6.3325 2.3569 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 0 240.12479999999988 AuxInfo=1/0/N:13,14,7,8,9,11,10,12,15,17,16,18,3,5,4,6,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,13.1,14.1,15.1,16.1/rA:28OOO1O1O1O1CCCCCCCCC3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s7;s8s13;s1s3s9;s1s4s10;s2s5s11;s2s6s12;s7;s8;s9;s10;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.769776 0.000000 2.337656 6.938639 0.000000 2.336713 6.734700 4.625838 0.000000 7.015433 2.366578 6.375832 7.726722 0.000000 6.572494 2.367494 7.512601 5.723135 4.667928 0.000000 3.681507 3.864748 3.155514 4.856252 3.411495 4.870698 0.000000 3.468642 3.866653 4.539889 3.196857 4.866790 3.420601 2.679549 0.000000 2.426116 4.665245 2.500287 3.661560 4.681036 5.080223 1.567470 2.565472 0.000000 2.432111 4.507376 3.664307 2.499116 5.264935 4.173957 2.573175 1.568135 1.564124 0.000000 4.648841 2.358326 4.581648 5.193455 2.536476 3.519116 1.549024 2.518721 2.406838 2.730525 0.000000 4.711966 2.356545 5.262017 4.637512 3.516880 2.536791 2.512978 1.546129 3.046382 2.554126 1.555711 0.000000 3.772760 4.499182 3.431129 4.863211 4.161929 5.264287 1.555896 2.565924 2.539442 3.070736 2.558610 2.730113 0.000000 3.402372 4.691429 4.039371 3.785932 5.101615 4.707335 2.568561 1.564429 2.855462 2.530638 3.074429 2.436443 1.574949 0.000000 1.447311 6.132678 1.231476 3.534871 5.960881 6.441598 2.606766 3.462488 1.529252 2.457866 3.829260 4.317026 2.987630 3.247940 0.000000 1.448697 6.004130 3.535164 1.230909 6.720530 5.406140 3.700109 2.550994 2.452723 1.530133 4.200716 3.911769 3.846201 3.047173 2.374202 0.000000 6.160431 1.479532 5.888748 6.632333 1.227537 3.567911 2.781013 3.756683 3.877243 4.201931 1.519209 2.360100 3.575601 4.228409 5.269751 5.694227 0.000000 5.952139 1.480391 6.590006 5.531219 3.568006 1.227689 3.757564 2.785611 4.203550 3.583165 2.362439 1.518326 4.199192 3.904341 5.607956 4.973193 2.415611 0.000000 4.280124 4.371561 3.118044 5.763387 3.296990 5.730626 1.102409 3.781941 2.215695 3.532955 2.224032 3.479463 2.212319 3.533918 2.967246 4.559223 3.048039 4.572772 0.000000 3.941240 4.371719 5.398583 2.971413 5.729329 3.299071 3.782287 1.102867 3.522114 2.206102 3.481554 2.224866 3.538850 2.227510 4.273514 2.769285 4.572162 3.048343 4.884636 0.000000 3.042918 4.809244 2.878689 4.226833 4.732182 5.344171 2.192885 3.419604 1.107460 2.216997 2.712054 3.647749 3.494659 3.928482 2.127006 3.088659 4.015226 4.517637 2.472489 4.314499 0.000000 3.210289 4.349355 4.480123 2.794973 5.406703 3.754527 3.255236 2.202988 2.244464 1.104219 2.973620 2.814942 4.011767 3.497949 3.290610 2.143457 4.289692 3.382345 4.134884 2.563852 2.411486 0.000000 4.636860 2.592735 4.716161 5.060222 3.042140 3.477366 2.160108 2.903284 2.360290 2.609967 1.113176 2.166735 3.443013 3.799588 3.884687 4.102621 2.062389 2.532643 2.696689 3.753264 2.244052 2.472294 0.000000 5.304886 2.591423 5.675879 5.329434 3.470327 3.048657 2.875158 2.137307 3.763160 3.427038 2.160718 1.112242 2.586809 2.377005 4.864661 4.630874 2.525981 2.065500 3.739168 2.695206 4.483832 3.860426 3.057690 0.000000 4.874952 4.280116 4.392938 5.835494 3.719682 5.331902 2.187823 3.191498 3.496094 3.979910 2.783772 2.909874 1.105319 2.227059 4.061137 4.874644 3.334476 4.217145 2.601123 4.082203 4.343620 4.819579 3.839906 2.378055 0.000000 3.633811 5.556115 2.861920 5.128339 4.958573 6.341020 2.185179 3.423278 2.894143 3.660505 3.507726 3.809419 1.103497 2.215563 2.780488 4.097299 4.523451 5.288664 2.470782 4.337683 3.824282 4.684213 4.288488 3.669306 1.766207 0.000000 2.766456 5.728205 3.690925 3.264063 6.096462 5.561625 3.197909 2.208048 3.070255 2.717667 3.966629 3.422154 2.224529 1.104900 2.948915 2.633924 5.238260 4.859954 4.075096 2.625730 4.166852 3.766673 4.547307 3.469390 3.038125 2.374424 0.000000 4.405595 4.858879 5.042698 4.507955 5.382577 4.783995 3.420420 2.193820 3.926582 3.491343 3.689781 2.763908 2.214042 1.104513 4.327753 3.970640 4.561085 4.067250 4.327867 2.497416 4.975771 4.352659 4.532560 2.293400 2.375505 2.831112 1.766169 0.000000 0.7667587 0.3391921 0.2696931 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= 197 197 197 197 197 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7631 LenP2D= 26422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.55D-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= 196 197 197 197 197 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -913.019192948849 -913.107355091125 -0.088162142276 -913.311635567400 -0.204280476275 -912.115344227977 1.196291339424 -913.377991329113 -1.262647101136 -913.468096440758 -0.090105111645 -913.486083089600 -0.017986648842 -913.486963791155 -0.000880701556 -913.486994110392 -0.000030319236 -913.486752350118 0.000241760274 -913.486748809230 0.000003540888 -913.486753360683 -0.000004551453 -913.486753312208 0.000000048475 -913.486753399212 -0.000000087004 -913.486753401220 -0.000000002008 -913.486753402132 -0.000000000912 -913.486753402146 -0.000000000014 -913.486753402195 -0.000000000049 -913.486753402 18 9.108078008002e+02 -4.942795790259e+03 1.714978749286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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. 8.71050280e-02 3.03440810e-01 -3.41872272e-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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.058089615 -0.001484582 -0.009508946 0.052561297 -0.005280562 0.011529649 -0.017745842 0.019536217 -0.004023786 -0.017009323 -0.019219176 -0.003033881 0.024934030 0.018971916 -0.003301172 0.017032571 -0.023647847 0.012775412 -0.003257581 0.011171768 -0.002261959 -0.002956782 -0.004519260 -0.009867080 0.017306931 -0.001863777 -0.000373229 0.016497705 0.000640085 0.009648128 -0.011292142 0.014756359 -0.004556496 -0.014068425 -0.013324629 0.002964999 0.003994193 0.003070356 -0.000394576 -0.000512445 -0.002945100 0.001098377 0.026285340 0.034386121 0.007849433 0.029433511 -0.035339220 -0.001658207 -0.026805060 0.034057199 0.006129294 -0.027297621 -0.028021778 -0.017948832 -0.001282373 0.005648338 0.001911517 -0.002187639 -0.006333618 0.001200840 0.002114361 0.004814594 0.004782933 0.001655770 -0.007610239 0.001098792 -0.004140679 -0.008678261 0.003345802 -0.002567895 0.009003448 -0.004271577 0.004020787 0.004008468 -0.001622422 -0.002730548 0.005330911 0.001524059 -0.006223998 -0.003170938 0.000031154 0.002331473 -0.003956792 -0.003068228 0.058089615 0.015382954 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -913.514999181728 -913.515041321607 -0.000042139879 -913.515034137838 0.000007183769 -913.515042457998 -0.000008320160 -913.515042586632 -0.000000128634 -913.515042636449 -0.000000049817 -913.515042639153 -0.000000002704 -913.515042639251 -0.000000000098 -913.515042639295 -0.000000000044 -913.515042639274 0.000000000021 -913.515042639 10 9.094715367675e+02 -4.887326069173e+03 1.688249186663e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13253 0.85908 0.96634 0.89347 1.18977 0.99366 1.20019 0.35271 0.14303 0.46118 1.13258 0.85905 0.96789 0.89860 1.17412 0.97661 1.21162 0.36368 0.16727 0.46690 1.13257 0.85907 0.98466 0.85270 1.25993 1.10165 1.00566 0.37550 0.23286 0.34453 1.13257 0.85906 0.98592 0.84748 1.27935 1.09300 0.99385 0.38575 0.22189 0.34020 1.13258 0.85907 0.98678 0.84978 1.26177 1.11483 0.98796 0.35640 0.24226 0.33866 1.13258 0.85906 0.98727 0.84697 1.24649 1.08272 1.03519 0.39008 0.20449 0.34250 1.17434 0.81404 0.72085 0.63671 0.81628 0.92370 0.86740 0.05059 0.17061 -0.01186 1.17434 0.81402 0.72057 0.63584 0.82413 0.93797 0.84465 0.01991 0.19969 0.00911 1.17430 0.81401 0.72022 0.63367 0.85307 0.86114 0.92302 0.10063 0.02351 0.21874 1.17429 0.81403 0.72156 0.61813 0.86020 0.86954 0.91031 0.10983 0.05351 0.16178 1.17427 0.81397 0.72239 0.61661 0.86959 0.87019 0.90535 0.04188 0.08612 0.13435 1.17427 0.81397 0.72211 0.61753 0.87893 0.86073 0.90795 0.10045 0.07510 0.08976 1.17427 0.81419 0.71815 0.66048 0.93479 0.86982 0.85551 0.26199 0.11826 0.09757 1.17429 0.81416 0.71822 0.66654 0.92675 0.84086 0.88626 0.28921 0.07672 0.14764 1.17467 0.81376 0.80658 0.28026 0.88082 0.82026 0.72195 0.14883 0.03430 0.15367 1.17467 0.81377 0.80518 0.28500 0.87710 0.82630 0.71967 0.15285 0.04030 0.15889 1.17469 0.81374 0.80381 0.27930 0.89351 0.81234 0.70885 0.15314 0.04673 0.14964 1.17470 0.81375 0.80430 0.28051 0.84078 0.83814 0.73508 0.16187 0.04061 0.14304 0.51124 0.20737 0.51082 0.20087 0.50909 0.18109 0.51069 0.17807 0.50997 0.20447 0.50712 0.19859 0.51434 0.23984 0.51274 0.22628 0.51595 0.21629 0.51420 0.23812 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 O O O O O O C C C C C C C C C C C C H H H H H H H H H H -0.191952 -0.218331 -0.149126 -0.139059 -0.130090 -0.127350 -0.162649 -0.180226 -0.322308 -0.293164 -0.234735 -0.240783 -0.505035 -0.540646 0.164887 0.146268 0.164241 0.167208 0.281381 0.288307 0.309828 0.311236 0.285559 0.294295 0.245828 0.260981 0.267763 0.247673 0.00000 -3.66807428e-02 3.61475699e-01 -3.62206364e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0932 0.9188 -0.9206 1.3040 -146.4659 -123.0602 -91.8646 -0.3626 -4.3937 1.1824 -26.0023 -2.5966 28.5989 -0.3626 -4.3937 1.1824 -9.8765 12.6634 10.6192 -0.7472 -3.4307 -13.1210 -2.1795 -0.0243 -5.3279 4.3093 -3829.9412 -1459.6895 -456.3049 -25.3176 -59.1375 -0.5617 9.9235 -20.8528 7.4547 -1001.5383 -577.4041 -282.1741 7.2129 -11.8761 1.0888 0 -913.5150426 6.592E-9 1.347E-4 -19.3320916,-1.9305126,21.2626042,-0.2695648,-3.2665747,0.8790516 C01 [X(C12H10O6)] -0.0366807 0.3614757 -0.3622064 @ 0.000062024 0.000096820 0.000266813 -0.000007308 0.000084456 0.000045436 -0.000076986 0.000056846 0.000070049 -0.000089389 -0.000092572 0.000265090 -0.000015321 0.000009945 -0.000098178 -0.000045218 0.000055092 0.000148742 0.000003398 0.000046912 -0.000029409 -0.000004931 -0.000029320 -0.000036963 0.000032788 0.000062432 0.000119011 -0.000125467 -0.000090923 0.000272938 -0.000116418 0.000034879 -0.000046701 -0.000104995 0.000047787 0.000058113 0.000063326 0.000017548 -0.000022489 0.000005964 -0.000047321 -0.000030622 -0.000017367 -0.000241446 -0.000275745 0.000203847 0.000113631 -0.000754981 0.000013691 0.000085553 0.000398282 0.000122167 -0.000159353 -0.000381977 -0.000009622 -0.000013896 0.000011035 0.000010852 0.000005625 -0.000005727 0.000007713 -0.000016695 0.000012783 0.000046567 0.000014562 0.000011745 -0.000009524 0.000071895 0.000030193 -0.000002896 -0.000067686 0.000004863 -0.000000430 -0.000013557 -0.000014908 -0.000003379 -0.000007909 -0.000011136 0.000022877 -0.000012241 -0.000007342 0.000034038 -0.000011064 0.000001083 240.12479999999988 AuxInfo=1/0/N:13,14,7,8,9,11,10,12,15,17,16,18,3,5,4,6,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,13.1,14.1,15.1,16.1/rA:28OOO1O1O1O1CCCCCCCCC3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s7;s8s13;s1s3s9;s1s4s10;s2s5s11;s2s6s12;s7;s8;s9;s10;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000102874 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H10O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.12479999999988 0 1 AuxInfo=1/0/N:13,14,7,8,9,11,10,12,15,17,16,18,3,5,4,6,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,13.1,14.1,15.1,16.1/rA:28OOO1O1O1O1CCCCCCCCC3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s7;s8s13;s1s3s9;s1s4s10;s2s5s11;s2s6s12;s7;s8;s9;s10;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13008.inp" -scrdir="/scratch/" chk=000102874-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 000102874 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 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 (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| 0.000736 0.000132 0.009277 0.001821 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.430306e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1376.0902877967 200 472 200 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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 0 240.12479999999988 AuxInfo=1/0/N:13,14,7,8,9,11,10,12,15,17,16,18,3,5,4,6,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,13.1,14.1,15.1,16.1/rA:28OOO1O1O1O1CCCCCCCCC3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s7;s8s13;s1s3s9;s1s4s10;s2s5s11;s2s6s12;s7;s8;s9;s10;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.769776 0.000000 2.337657 6.938639 0.000000 2.336713 6.734700 4.625839 0.000000 7.015433 2.366579 6.375831 7.726722 0.000000 6.572494 2.367493 7.512601 5.723135 4.667928 0.000000 3.681508 3.864748 3.155514 4.856252 3.411495 4.870698 0.000000 3.468643 3.866653 4.539889 3.196857 4.866790 3.420601 2.679549 0.000000 2.426116 4.665245 2.500287 3.661561 4.681036 5.080223 1.567470 2.565472 0.000000 2.432112 4.507376 3.664307 2.499116 5.264934 4.173956 2.573174 1.568136 1.564124 0.000000 4.648841 2.358326 4.581648 5.193456 2.536476 3.519116 1.549024 2.518721 2.406837 2.730524 0.000000 4.711966 2.356545 5.262017 4.637512 3.516880 2.536791 2.512978 1.546129 3.046382 2.554126 1.555711 0.000000 3.772760 4.499182 3.431128 4.863212 4.161929 5.264287 1.555895 2.565924 2.539442 3.070735 2.558610 2.730114 0.000000 3.402372 4.691429 4.039371 3.785932 5.101615 4.707335 2.568561 1.564428 2.855462 2.530638 3.074429 2.436443 1.574950 0.000000 1.447311 6.132678 1.231476 3.534872 5.960881 6.441599 2.606766 3.462489 1.529252 2.457867 3.829260 4.317026 2.987629 3.247940 0.000000 1.448696 6.004130 3.535164 1.230909 6.720530 5.406141 3.700109 2.550994 2.452723 1.530134 4.200715 3.911770 3.846201 3.047173 2.374202 0.000000 6.160431 1.479533 5.888748 6.632332 1.227537 3.567910 2.781013 3.756683 3.877243 4.201930 1.519209 2.360100 3.575600 4.228408 5.269751 5.694227 0.000000 5.952139 1.480391 6.590006 5.531219 3.568006 1.227690 3.757564 2.785611 4.203550 3.583164 2.362439 1.518326 4.199191 3.904341 5.607955 4.973193 2.415611 0.000000 4.280124 4.371561 3.118044 5.763387 3.296990 5.730626 1.102409 3.781941 2.215694 3.532955 2.224032 3.479463 2.212318 3.533918 2.967246 4.559223 3.048039 4.572771 0.000000 3.941240 4.371719 5.398583 2.971413 5.729330 3.299072 3.782287 1.102867 3.522114 2.206102 3.481554 2.224867 3.538850 2.227510 4.273514 2.769285 4.572162 3.048343 4.884636 0.000000 3.042918 4.809244 2.878689 4.226833 4.732182 5.344170 2.192885 3.419604 1.107460 2.216997 2.712053 3.647748 3.494658 3.928481 2.127006 3.088658 4.015225 4.517636 2.472489 4.314499 0.000000 3.210289 4.349355 4.480124 2.794973 5.406703 3.754526 3.255236 2.202988 2.244465 1.104219 2.973620 2.814942 4.011768 3.497948 3.290611 2.143457 4.289692 3.382344 4.134884 2.563852 2.411486 0.000000 4.636860 2.592734 4.716161 5.060222 3.042140 3.477365 2.160107 2.903284 2.360290 2.609967 1.113175 2.166735 3.443012 3.799588 3.884687 4.102621 2.062388 2.532642 2.696689 3.753263 2.244052 2.472294 0.000000 5.304886 2.591424 5.675879 5.329434 3.470328 3.048657 2.875157 2.137306 3.763160 3.427038 2.160719 1.112242 2.586809 2.377004 4.864661 4.630874 2.525981 2.065500 3.739168 2.695206 4.483831 3.860426 3.057690 0.000000 4.874952 4.280116 4.392938 5.835495 3.719682 5.331902 2.187823 3.191499 3.496094 3.979910 2.783772 2.909874 1.105320 2.227059 4.061137 4.874644 3.334475 4.217145 2.601123 4.082204 4.343620 4.819580 3.839905 2.378055 0.000000 3.633812 5.556115 2.861920 5.128340 4.958573 6.341020 2.185179 3.423278 2.894143 3.660505 3.507726 3.809419 1.103497 2.215563 2.780488 4.097299 4.523451 5.288663 2.470782 4.337683 3.824282 4.684214 4.288489 3.669306 1.766207 0.000000 2.766457 5.728205 3.690926 3.264063 6.096462 5.561625 3.197909 2.208047 3.070256 2.717668 3.966629 3.422154 2.224529 1.104900 2.948915 2.633924 5.238259 4.859954 4.075096 2.625730 4.166852 3.766673 4.547307 3.469389 3.038126 2.374424 0.000000 4.405596 4.858879 5.042698 4.507955 5.382577 4.783995 3.420420 2.193820 3.926582 3.491343 3.689781 2.763909 2.214042 1.104513 4.327753 3.970640 4.561084 4.067249 4.327867 2.497416 4.975771 4.352659 4.532559 2.293400 2.375506 2.831112 1.766168 0.000000 C12H10O6 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 0 240.12479999999988 AuxInfo=1/0/N:13,14,7,8,9,11,10,12,15,17,16,18,3,5,4,6,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,13.1,14.1,15.1,16.1/rA:28OOO1O1O1O1CCCCCCCCC3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s7;s8s13;s1s3s9;s1s4s10;s2s5s11;s2s6s12;s7;s8;s9;s10;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7667586 0.3391921 0.2696931 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= 8256 NPrTT= 43186 LenC2= 7631 LenP2D= 26422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.55D-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= 196 197 197 197 197 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -913.058958737365 -913.128855409887 -0.069896672522 -913.290388215128 -0.161532805241 -912.104657832180 1.185730382948 -913.416619019478 -1.311961187298 -913.459540640564 -0.042921621086 -913.468432952952 -0.008892312388 -913.514944275851 -0.046511322900 -913.515257612083 -0.000313336231 -913.515294502358 -0.000036890276 -913.515297623257 -0.000003120899 -913.515016745059 0.000280878198 -913.515016055598 0.000000689461 -913.515017192891 -0.000001137292 -913.515017599134 -0.000000406243 -913.515017635930 -0.000000036796 -913.515017637856 -0.000000001926 -913.515017638250 -0.000000000394 -913.515017638345 -0.000000000095 -913.515017638339 0.000000000005 -913.515017638 20 9.094716319532e+02 -4.887326165820e+03 1.688249228432e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083688. 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.01D-14 1.15D-09 XBig12= 2.82D+02 7.27D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.01D-14 1.15D-09 XBig12= 1.51D+02 1.81D+00. 84 vectors produced by pass 2 Test12= 1.01D-14 1.15D-09 XBig12= 5.77D-01 7.41D-02. 84 vectors produced by pass 3 Test12= 1.01D-14 1.15D-09 XBig12= 6.30D-04 2.39D-03. 72 vectors produced by pass 4 Test12= 1.01D-14 1.15D-09 XBig12= 1.86D-07 2.63D-05. 14 vectors produced by pass 5 Test12= 1.01D-14 1.15D-09 XBig12= 1.09D-11 2.14D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.15D-09 XBig12= 1.85D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 424 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.577 -1.946 153.701 -2.939 0.220 94.376 223.530 -6.721 346.323 -7.644 -1.302 161.133 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2063.400S 2017-07-30T11:38:39.000+02:00 -18.85577 -18.84458 -18.81770 -18.81760 -18.81407 -18.81331 -10.07680 -10.07653 -10.07650 -10.07607 -9.98194 -9.98097 -9.98063 -9.97991 -9.97287 -9.97191 -9.94366 -9.94135 -1.06583 -1.05558 -1.02426 -1.02259 -0.98144 -0.97639 -0.86120 -0.78110 -0.75748 -0.73883 -0.67842 -0.64663 -0.63401 -0.60384 -0.59014 -0.55288 -0.53771 -0.52963 -0.52008 -0.49609 -0.45913 -0.45407 -0.44687 -0.44324 -0.43945 -0.42858 -0.42408 -0.41722 -0.41524 -0.40624 -0.40159 -0.39634 -0.38795 -0.38350 -0.37323 -0.36768 -0.36626 -0.34710 -0.33246 -0.32795 -0.31368 -0.31118 -0.30879 -0.28575 -0.27736 -0.26879 -0.26279 -0.11429 -0.11187 -0.08691 -0.08192 0.01015 0.02150 0.02548 0.04557 0.04823 0.05576 0.05855 0.06745 0.07302 0.08056 0.09063 0.09853 0.10261 0.12023 0.12347 0.13233 0.14463 0.15269 0.16134 0.16594 0.17226 0.18720 0.19300 0.19934 0.20571 0.21112 0.22304 0.22494 0.24124 0.24382 0.25087 0.25151 0.25575 0.26684 0.27759 0.28449 0.30565 0.30720 0.32955 0.33284 0.34336 0.35538 0.36565 0.36994 0.37488 0.38179 0.38977 0.39692 0.41155 0.41693 0.42334 0.43585 0.43849 0.45397 0.46370 0.47831 0.48398 0.49107 0.49657 0.50199 0.51709 0.53871 0.54024 0.56076 0.58690 0.60883 0.65211 0.66867 0.67697 0.68554 0.71818 0.72204 0.74317 0.75419 0.75783 0.76420 0.78402 0.80967 0.81491 0.82106 0.84485 0.85301 0.86069 0.86656 0.87666 0.89630 0.91084 0.94132 0.96035 0.97501 0.99972 1.02418 1.03629 1.04626 1.06952 1.09926 1.10609 1.11258 1.11830 1.17727 1.20172 1.24881 1.26128 1.30419 1.37875 1.41341 1.59289 1.60436 1.62777 1.64054 1.67973 1.68262 1.68965 22.31049 22.40278 22.42034 22.44007 22.48980 22.56041 22.57015 22.59651 22.60526 22.63854 22.64093 22.67133 41.45720 41.46187 41.47133 41.49398 41.50120 41.50538 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 O O O O O O C C C C C C C C C C C C H H H H H H H H H H -0.191949 -0.218327 -0.149127 -0.139062 -0.130092 -0.127353 -0.162650 -0.180235 -0.322296 -0.293155 -0.234783 -0.240706 -0.504994 -0.540683 0.164885 0.146261 0.164237 0.167220 0.281383 0.288302 0.309819 0.311232 0.285571 0.294277 0.245808 0.260977 0.267770 0.247672 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 O O O O O O C C C C C C C C C C C C -0.191949 -0.218327 -0.149127 -0.139062 -0.130092 -0.127353 0.118734 0.108066 -0.012477 0.018077 0.050788 0.053571 0.001791 -0.025242 0.164885 0.146261 0.164237 0.167220 0.00000 -4.03874345e-02 -3.65818933e-01 3.57426027e-01 1.41576893e+02 -1.94559186e+00 1.53701090e+02 -2.93913017e+00 2.20284674e-01 9.43760754e+01 -14.0721 0.0005 0.0008 0.0009 5.9131 12.2783 53.1797 84.4227 103.5366 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.1668 84.4177 103.5235 132.5794 138.6634 157.6418 184.7433 218.5495 254.6858 282.3494 333.1914 380.1099 412.4556 420.7478 472.5789 497.9168 504.1356 548.7558 573.6822 595.2881 616.8797 638.6705 653.5661 673.7438 680.0465 697.1336 737.0589 776.0778 802.4145 819.2499 831.2949 841.4303 861.6231 867.6845 901.3449 931.6882 978.8208 1031.3040 1035.1285 1048.0777 1052.3480 1076.7182 1083.3028 1111.9011 1123.2022 1139.1447 1161.7037 1186.1435 1208.0371 1217.2544 1227.4783 1235.9910 1269.0848 1272.1397 1280.7885 1293.4430 1305.3304 1320.6026 1327.3705 1337.4889 1374.7859 1391.9327 1487.2464 1500.5520 1700.5020 1736.8881 1768.3731 1790.5066 2932.8990 2952.0745 3001.7804 3007.2473 3016.6564 3039.5094 3057.9160 3064.6954 3070.9994 3079.0978 12.2351 8.3129 7.1561 13.6853 11.6764 7.8715 6.6083 8.4875 4.6804 2.2385 7.7420 6.0221 5.7308 5.5072 5.5187 6.3299 5.1196 5.9553 11.8155 8.3481 6.3398 5.7991 4.8422 6.5400 6.0639 8.3742 9.7675 5.3354 2.6737 9.1612 3.3829 2.0171 3.4501 3.3215 3.4111 3.8145 4.1333 2.4492 2.6609 2.8499 2.7572 1.7188 3.2299 2.6595 1.5918 1.6015 2.3076 1.7919 1.4650 1.3956 1.4634 1.3111 1.3675 1.4834 1.5505 1.4826 1.4481 1.7181 1.4073 1.4061 1.2875 1.3470 1.0720 1.0857 12.9406 12.5498 12.8161 12.5755 1.0794 1.0812 1.0834 1.0611 1.0650 1.0853 1.1007 1.0880 1.0895 1.1021 0.0204 0.0349 0.0452 0.1417 0.1323 0.1153 0.1329 0.2389 0.1789 0.1051 0.5064 0.5126 0.5744 0.5744 0.7262 0.9246 0.7666 1.0566 2.2911 1.7430 1.4214 1.3937 1.2186 1.7491 1.6523 2.3979 3.1264 1.8933 1.0143 3.6227 1.3774 0.8414 1.5091 1.4733 1.6328 1.9509 2.3332 1.5348 1.6798 1.8444 1.7990 1.1740 2.2332 1.9372 1.1832 1.2245 1.8349 1.4854 1.2596 1.2183 1.2991 1.1801 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