Gaussian 09 GINC-KIMIK2020 CBGUSER 000263193 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1253999999999 0 1 AuxInfo=1/0/N:16,17,14,15,8,9,10,11,6,7,12,13,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,13.1,14.1/rA:35OOOO1O1CCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s6;s7;s8;s9s10;s2s4s10;s3s5s11;s2;s3;s14;s15;s6;s7;s8;s8;s9;s9;s10;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18203.inp" -scrdir="/scratch/" chk=000263193.chk nprocshared=4 mem=7GB #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 000263193 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 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 1 1 1 1 1 1 1 1 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 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 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 (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 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 15 16 16 16 17 17 17 6 7 12 14 13 15 12 13 7 8 18 9 19 10 20 21 11 22 23 11 12 24 13 25 16 26 27 17 28 29 30 31 32 33 34 35 1.4626 1.4685 1.3739 1.4721 1.3747 1.4642 1.2067 1.2067 1.5098 1.5087 1.096 1.509 1.0942 1.5409 1.1138 1.1116 1.5404 1.1102 1.1154 1.5418 1.5215 1.1277 1.5231 1.1236 1.5128 1.1041 1.1032 1.5141 1.1051 1.1047 1.0993 1.0967 1.0984 1.0971 1.0964 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 1 1 7 7 8 1 1 6 6 9 6 6 6 10 10 20 7 7 7 11 11 22 8 8 8 11 11 12 9 9 9 10 10 13 2 2 4 3 3 5 2 2 2 16 16 26 3 3 3 17 17 28 14 14 14 30 30 31 15 15 15 33 33 34 2 3 6 6 6 6 6 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 15 8 18 8 18 18 9 19 9 19 19 10 20 21 20 21 21 11 22 23 22 23 23 11 12 24 12 24 24 10 13 25 13 25 25 4 10 10 5 11 11 16 26 27 26 27 27 17 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 116.9192 118.0448 116.8614 112.7897 120.8669 119.8449 114.7651 114.9393 112.8557 120.8079 119.9222 115.6452 113.0862 109.2487 108.7591 109.0379 110.1789 106.3022 112.7501 110.4537 108.0427 109.2075 110.151 106.0138 111.0649 107.2205 109.0384 113.48 108.6705 107.224 110.9733 107.5249 109.8072 111.1728 108.9999 108.3146 121.7761 110.4917 127.6903 122.4073 108.0811 129.4814 103.777 107.5193 107.5568 113.7097 113.8091 109.9192 109.745 100.8094 108.5438 113.3538 112.6352 111.0205 111.2724 111.1917 111.5668 108.0152 106.6194 107.9704 111.5766 111.4616 111.0447 107.9063 107.2394 107.4018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 12 15 15 13 13 13 8 8 18 18 1 1 1 7 7 7 18 18 18 1 1 1 6 6 6 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 12 12 12 24 24 24 8 8 11 11 24 24 9 9 10 10 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 2 2 2 2 2 3 3 3 3 3 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 14 14 14 13 13 15 15 15 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 4 10 16 26 27 5 11 17 28 29 9 19 9 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 11 12 24 11 12 24 11 12 24 10 13 25 10 13 25 10 13 25 9 13 25 9 13 25 9 13 25 2 4 2 4 2 4 3 5 3 5 3 5 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 3.3979 -178.784 178.5167 57.7493 -60.5837 -2.0708 179.7543 -78.2433 161.9345 45.2405 2.569 -155.0393 157.4695 -0.1387 51.6655 -69.9644 174.4029 -16.8541 -138.4839 105.8833 -172.9505 65.4196 -50.2132 -85.5414 151.969 36.4285 -18.3573 -140.8469 103.6126 140.159 17.6694 -97.8711 46.9065 171.4045 -72.8167 168.655 -66.8471 48.9317 -75.0381 49.4599 165.2387 48.4222 170.2037 -72.1519 171.6082 -66.6103 51.0341 -72.3504 49.4311 167.0755 -64.2634 176.1126 56.7875 174.8591 55.2352 -64.09 55.6789 -63.945 176.7298 -94.1506 83.5053 28.8673 -153.4768 148.8725 -33.4716 80.3012 -97.7023 -158.0416 23.9548 -38.308 143.6884 -56.9347 -177.3921 62.0068 59.5655 -60.8919 178.507 -173.529 66.0136 -54.5875 -52.5626 -173.2752 67.0168 59.2777 -61.4348 178.8571 -173.6112 65.6763 -54.0318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 210 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8827 LenP2D= 28786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.73D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00479 0.00538 0.00577 0.00588 0.00656 0.00772 0.00825 0.01279 0.01887 0.02019 0.02074 0.02189 0.03110 0.03216 0.03672 0.03924 0.04080 0.04677 0.04814 0.05090 0.05263 0.05298 0.05423 0.05525 0.05568 0.05667 0.05691 0.05773 0.05812 0.05832 0.05840 0.06039 0.08297 0.08403 0.08882 0.09179 0.11175 0.11619 0.13449 0.13737 0.13913 0.14338 0.14651 0.14842 0.15308 0.15723 0.15982 0.15996 0.16003 0.16029 0.16139 0.16699 0.17468 0.19905 0.21520 0.22567 0.23566 0.25004 0.25042 0.25256 0.25646 0.26281 0.26768 0.27773 0.27990 0.28590 0.29150 0.30007 0.30537 0.30810 0.30935 0.31204 0.31226 0.31434 0.31784 0.32079 0.32259 0.32402 0.32559 0.32796 0.33127 0.33178 0.33248 0.33331 0.33585 0.33869 0.34001 0.34075 0.34106 0.34117 0.34140 0.34330 0.35803 0.38980 0.50260 0.52744 0.91761 1.01472 RFO step: Lambda=-5.53762825D-07. 1 2 3 0.00171522 0.00000215 0.00000000 0.00000170 0.00000090 0.00000090 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 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 2.85856 2.87792 2.64465 2.82549 2.63985 2.82853 2.36340 2.36656 2.83714 2.86794 2.07674 2.87766 2.07462 2.94425 2.08934 2.09631 2.95228 2.08695 2.09235 2.92292 2.88140 2.08819 2.88051 2.08928 2.88219 2.08779 2.08834 2.89312 2.08212 2.08637 2.08579 2.08879 2.08549 2.08583 2.08981 2.08465 2.02466 2.03655 2.02398 1.97393 2.10749 2.06755 2.01823 2.01382 1.95966 2.11699 2.06173 2.03012 1.96223 1.91284 1.88934 1.90869 1.91243 1.87629 1.97538 1.91661 1.88412 1.89551 1.91802 1.87149 1.91801 1.88083 1.88957 2.00318 1.91303 1.85533 1.93844 1.89793 1.89429 1.95165 1.90695 1.87260 2.14579 1.95505 2.18022 2.15461 1.92195 2.20593 1.86436 1.88488 1.89085 1.96685 1.96658 1.88734 1.92680 1.81037 1.89506 1.95723 1.94339 1.92578 1.93524 1.91650 1.93761 1.89132 1.89142 1.89049 1.93526 1.91541 1.93087 1.89014 1.90317 1.88790 0.06225 3.13686 3.13105 1.01112 -1.02921 -0.02976 -3.13364 -1.52656 2.65673 0.60842 0.02250 -2.69956 2.70209 -0.01996 0.86294 -1.26366 2.97796 -0.35702 -2.48361 1.75800 -3.04896 1.10763 -0.93394 -1.43500 2.72682 0.69188 -0.23124 -2.35261 1.89563 2.49799 0.37662 -1.65832 0.89807 3.09236 -1.19085 3.02703 -1.06187 0.93811 -1.20367 0.99061 2.99059 0.77781 2.93257 -1.31884 2.91100 -1.21743 0.81434 -1.32996 0.82480 2.85658 -1.13127 3.02824 0.95784 3.02917 0.90550 -1.16490 0.94329 -1.18038 3.03240 -1.69183 1.38121 0.45105 -2.75910 2.56877 -0.64137 1.26506 -1.83743 -2.87128 0.30941 -0.78059 2.40010 -1.04724 -3.13681 1.05633 1.01992 -1.06965 3.12349 -3.12158 1.07204 -1.01801 -0.97562 -3.06303 1.13827 1.03372 -1.05369 -3.13557 -3.08196 1.11381 -0.96807 -0.00014 -0.00013 0.00005 -0.00003 0.00007 -0.00013 -0.00002 -0.00008 -0.00005 0.00003 0.00001 0.00000 0.00000 -0.00006 0.00001 -0.00002 -0.00014 0.00003 0.00000 0.00002 0.00004 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00001 0.00003 -0.00001 -0.00002 -0.00013 -0.00023 0.00000 0.00004 -0.00001 0.00005 -0.00004 0.00002 0.00004 0.00000 0.00005 -0.00005 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 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2.82541 2.64009 2.82816 2.36330 2.36637 2.83713 2.86808 2.07677 2.87772 2.07461 2.94387 2.08941 2.09624 2.95157 2.08707 2.09239 2.92297 2.88168 2.08809 2.88076 2.08929 2.88218 2.08778 2.08836 2.89320 2.08206 2.08648 2.08578 2.08874 2.08552 2.08596 2.08978 2.08459 2.02421 2.03573 2.02363 1.97455 2.10747 2.06793 2.01789 2.01415 1.95996 2.11695 2.06217 2.02959 1.96173 1.91248 1.88963 1.90883 1.91280 1.87636 1.97544 1.91619 1.88423 1.89534 1.91864 1.87128 1.91763 1.88116 1.88987 2.00291 1.91347 1.85495 1.93868 1.89798 1.89439 1.95152 1.90700 1.87228 2.14559 1.95505 2.18039 2.15446 1.92176 2.20629 1.86422 1.88519 1.89074 1.96692 1.96656 1.88724 1.92750 1.80975 1.89523 1.95720 1.94352 1.92541 1.93518 1.91633 1.93770 1.89140 1.89144 1.89056 1.93500 1.91548 1.93086 1.89004 1.90329 1.88809 0.06091 3.13508 3.13061 1.01051 -1.02981 -0.02950 -3.13378 -1.52344 2.65990 0.61226 0.02164 -2.69994 2.70120 -0.02037 0.86165 -1.26454 2.97701 -0.35798 -2.48417 1.75738 -3.05007 1.10693 -0.93471 -1.43306 2.72924 0.69471 -0.22932 -2.35021 1.89845 2.49966 0.37878 -1.65575 0.89953 3.09345 -1.18988 3.02780 -1.06147 0.93838 -1.20251 0.99141 2.99127 0.77665 2.93143 -1.32027 2.90921 -1.21919 0.81229 -1.33174 0.82304 2.85453 -1.13195 3.02742 0.95747 3.02854 0.90473 -1.16523 0.94302 -1.18079 3.03244 -1.69064 1.38193 0.45181 -2.75880 2.56965 -0.64097 1.26428 -1.83862 -2.87182 0.30846 -0.78134 2.39894 -1.04667 -3.13618 1.05694 1.02081 -1.06869 3.12442 -3.12077 1.07291 -1.01716 -0.97499 -3.06216 1.13887 1.03400 -1.05318 -3.13533 -3.08209 1.11392 -0.96824 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000225 0.000035 0.009145 0.001715 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.700138e-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 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 15 16 16 16 17 17 17 6 7 12 14 13 15 12 13 7 8 18 9 19 10 20 21 11 22 23 11 12 24 13 25 16 26 27 17 28 29 30 31 32 33 34 35 1.5127 1.5229 1.3995 1.4952 1.3969 1.4968 1.2507 1.2523 1.5014 1.5176 1.099 1.5228 1.0978 1.558 1.1056 1.1093 1.5623 1.1044 1.1072 1.5467 1.5248 1.105 1.5243 1.1056 1.5252 1.1048 1.1051 1.531 1.1018 1.1041 1.1038 1.1053 1.1036 1.1038 1.1059 1.1031 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 12 13 1 1 7 7 8 1 1 6 6 9 6 6 6 10 10 20 7 7 7 11 11 22 8 8 8 11 11 12 9 9 9 10 10 13 2 2 4 3 3 5 2 2 2 16 16 26 3 3 3 17 17 28 14 14 14 30 30 31 15 15 15 33 33 34 2 3 6 6 6 6 6 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 15 8 18 8 18 18 9 19 9 19 19 10 20 21 20 21 21 11 22 23 22 23 23 11 12 24 12 24 24 10 13 25 13 25 25 4 10 10 5 11 11 16 26 27 26 27 27 17 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 116.0045 116.686 115.9652 113.0981 120.7501 118.4621 115.6361 115.3836 112.2801 121.2947 118.1283 116.3173 112.4277 109.5976 108.2512 109.3596 109.5743 107.5032 113.1812 109.8134 107.9521 108.6048 109.8945 107.2283 109.8939 107.7633 108.2642 114.774 109.6084 106.3027 111.0645 108.7433 108.5349 111.8214 109.2604 107.292 122.9448 112.0159 124.9173 123.4502 110.1195 126.3906 106.8198 107.9957 108.338 112.6919 112.6767 108.1365 110.3978 103.7267 108.579 112.141 111.3481 110.3389 110.881 109.8076 111.017 108.3647 108.3706 108.3173 110.882 109.7446 110.6306 108.2972 109.0439 108.1685 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = 0.0|-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 14 14 12 12 12 15 15 13 13 13 8 8 18 18 1 1 1 7 7 7 18 18 18 1 1 1 6 6 6 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 12 12 12 24 24 24 8 8 11 11 24 24 9 9 10 10 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 2 2 2 2 2 3 3 3 3 3 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 12 12 14 14 14 13 13 15 15 15 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 4 10 16 26 27 5 11 17 28 29 9 19 9 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 11 12 24 11 12 24 11 12 24 10 13 25 10 13 25 10 13 25 9 13 25 9 13 25 9 13 25 2 4 2 4 2 4 3 5 3 5 3 5 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 3.5665 179.7288 179.3957 57.933 -58.9694 -1.7053 -179.5442 -87.4656 152.2193 34.8601 1.2889 -154.6731 154.8183 -1.1437 49.4429 -72.4021 170.6244 -20.4556 -142.3006 100.726 -174.6926 63.4624 -53.511 -82.2192 156.2353 39.6416 -13.2493 -134.7948 108.6116 143.1243 21.5788 -95.0149 51.4558 177.1791 -68.2304 173.4359 -60.8407 53.7497 -68.9654 56.758 171.3484 44.5653 168.0238 -75.564 166.7877 -69.7538 46.6584 -76.2009 47.2576 163.6698 -64.8172 173.5055 54.8805 173.5587 51.8814 -66.7436 54.0463 -67.631 173.744 -96.9348 79.1374 25.843 -158.0848 147.1799 -36.7479 72.4829 -105.2772 -164.5123 17.7276 -44.7244 137.5156 -60.0025 -179.7262 60.523 58.4373 -61.2864 178.9628 -178.8532 61.4232 -58.3277 -55.8991 -175.4989 65.2182 59.2278 -60.372 -179.6549 -176.5835 63.8167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1253999999999 AuxInfo=1/0/N:16,17,14,15,8,9,10,11,6,7,12,13,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,13.1,14.1/rA:35OOOO1O1CCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s6;s7;s8;s9s10;s2s4s10;s3s5s11;s2;s3;s14;s15;s6;s7;s8;s8;s9;s9;s10;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.285152 0.000000 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1.098961 2.243748 2.225793 3.582229 3.548616 3.939518 4.707676 5.442887 6.657361 7.636355 7.441229 8.388445 0.000000 2.189141 5.928951 5.052193 6.397349 5.619403 2.239069 1.097841 3.568290 2.237519 4.003448 3.489960 5.474453 4.713066 7.411797 6.428002 7.982300 7.518143 2.542739 0.000000 2.929921 3.750636 5.846874 2.953487 5.029437 2.156685 3.454183 1.105632 4.013698 2.189056 3.496377 2.726061 4.720458 4.817493 7.154471 5.969587 7.622282 2.594744 4.365104 0.000000 3.489168 3.042170 5.021918 3.473366 4.879867 2.142046 3.195584 1.109319 3.582186 2.194573 2.854566 2.696747 4.209310 4.224400 6.419124 4.997938 6.771584 2.515594 3.988128 1.786274 0.000000 3.477300 4.847207 2.759060 5.877734 3.884272 3.430733 2.163005 3.952722 1.104368 3.496269 2.182026 4.754194 2.813297 6.290346 4.064633 6.632478 5.232240 4.219166 2.414342 4.972183 4.254042 0.000000 2.665593 4.843598 3.268442 5.183710 3.225026 3.257027 2.141076 3.681021 1.107223 2.945403 2.200889 4.299006 2.650834 6.270967 4.380352 6.964665 5.616250 4.243158 2.790201 4.452323 4.395694 1.780421 0.000000 2.745711 3.269346 4.175056 2.634436 2.861732 2.853815 3.091149 2.174321 2.751878 1.105021 2.181891 2.119421 2.852364 4.519475 5.274830 5.671035 5.956576 3.884423 4.178876 2.459986 3.089077 3.804555 2.713634 0.000000 3.961611 2.614297 2.512427 4.134325 3.230955 3.165211 2.939857 2.727237 2.182018 2.177830 1.105602 2.892987 2.132534 4.035106 3.962344 4.372054 4.479805 3.975715 3.682731 3.770602 2.592816 2.413156 3.086089 3.088952 0.000000 7.112563 2.115862 5.014271 2.704219 3.868255 6.488294 6.908060 5.098338 6.129770 4.114333 4.597370 2.699226 4.227901 1.104812 5.399709 2.201571 4.780971 7.285151 7.919641 5.272423 4.970559 6.679044 6.428127 4.595167 4.622994 0.000000 6.953822 2.120506 5.793332 2.679208 4.980119 6.034387 6.769014 4.559534 6.335981 4.121899 4.830431 2.712261 5.002175 1.105104 6.510227 2.201608 5.977967 6.611524 7.731402 4.608636 4.149196 6.920306 6.853020 4.823920 4.607822 1.789406 0.000000 7.204812 5.604934 2.058412 7.170882 3.753616 7.137652 6.164208 6.951988 4.691008 5.769871 4.419320 6.143436 3.280027 6.427548 1.101812 6.195064 2.197585 8.058464 6.567805 7.889266 7.056708 4.153909 4.726209 6.063385 4.496337 6.444196 7.467351 0.000000 6.734041 4.999968 2.124238 6.105597 2.435291 6.847791 6.028972 6.470713 4.513531 5.055623 4.038837 5.278556 2.576758 5.756726 1.104059 5.876271 2.189401 7.884308 6.662589 7.241870 6.770406 4.390912 4.270639 5.110887 4.475046 5.511005 6.790641 1.810678 0.000000 7.776064 2.676639 4.185099 4.671225 4.324917 6.953200 7.065643 5.820519 6.108684 4.925308 4.636703 4.000597 4.137648 2.178190 4.426792 1.103751 3.418271 7.692740 7.876943 6.394366 5.384234 6.242642 6.640367 5.709733 4.195665 2.549540 3.115010 5.240093 5.004192 0.000000 8.750989 3.398041 5.893370 4.884844 5.677064 7.810722 8.215297 6.494664 7.460920 5.822874 5.924120 4.588416 5.634925 2.165762 6.176668 1.105339 5.120200 8.434580 9.074302 6.832536 5.951541 7.728584 8.017334 6.602256 5.476194 2.551862 2.552666 7.022289 6.659840 1.791315 0.000000 7.634120 2.682950 5.094949 4.659056 5.345055 6.534556 6.932698 5.357710 6.318505 4.934560 4.870805 4.012052 4.928777 2.179783 5.730960 1.103593 4.957319 7.060851 7.690519 5.861770 4.639402 6.502886 7.055418 5.898293 4.181771 3.115975 2.550783 6.458706 6.388167 1.789965 1.790652 0.000000 7.970226 4.515359 2.718978 6.507727 4.068196 7.474687 6.942525 6.853783 5.613843 5.738300 4.667312 5.538393 3.645856 4.856051 2.183320 4.159427 1.103776 8.324916 7.517078 7.720063 6.640783 5.284105 5.976632 6.339734 4.352166 4.978600 5.914709 2.549938 3.106428 3.097164 4.820946 4.449487 0.000000 8.740778 5.515379 3.442367 7.113910 4.183344 8.506360 7.872797 7.885267 6.413224 6.554029 5.575173 6.317172 4.216546 5.739594 2.170435 5.258984 1.105878 9.460981 8.492018 8.669323 7.868571 6.152864 6.479763 6.903906 5.573309 5.517925 6.843236 2.540919 2.552673 4.178333 5.756161 5.818163 1.791010 0.000000 7.577321 3.808388 2.789273 5.370325 2.930554 7.236927 6.850739 6.413327 5.490348 5.067286 4.348172 4.620510 3.063876 4.000816 2.179671 3.743099 1.103150 8.195827 7.623071 7.107280 6.388520 5.489074 5.639922 5.476258 4.374427 3.765064 5.105252 3.109100 2.511838 2.757533 4.346014 4.416182 1.797183 1.789049 0.000000 0.5526043 0.3653954 0.2531871 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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8779 LenP2D= 28492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.78D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 203 204 204 204 204 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -842.737087318834 -842.855293174335 -0.118205855500 -842.941232545483 -0.085939371148 -842.368540889368 0.572691656114 -843.055827263975 -0.687286374607 -843.091701299213 -0.035874035238 -843.106999568904 -0.015298269691 -843.107369814119 -0.000370245215 -843.107380568713 -0.000010754594 -843.107383766846 -0.000003198133 -843.107542162370 -0.000158395523 -843.107542603547 -0.000000441178 -843.107542555110 0.000000048437 -843.107542619121 -0.000000064010 -843.107542623578 -0.000000004457 -843.107542623877 -0.000000000299 -843.107542623942 -0.000000000065 -843.107542623939 0.000000000003 -843.107542624 18 8.400123449224e+02 -4.620363306861e+03 1.613192353193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.44881130e-01 3.60137489e-01 1.84570369e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 1 1 1 1 1 1 1 1 -0.020104021 0.003478988 -0.033067134 0.002860968 0.011006523 0.015455009 -0.005844955 0.002906792 0.019915484 -0.002940401 -0.045089323 -0.052775882 0.013273134 -0.009511558 -0.068693493 0.002815718 -0.007219758 0.014681403 0.003820869 0.005369764 0.014035574 -0.003992965 -0.010520312 -0.000401023 0.001688259 0.012771825 -0.001302252 -0.002831818 0.005212097 -0.016459235 0.004662015 -0.007973188 0.004846404 -0.007979615 0.040974708 0.031601585 -0.018189587 -0.001313356 0.058234267 -0.000468423 0.000689157 0.000922115 -0.000530378 0.010033145 0.003698463 0.006975742 -0.000943181 0.005444989 0.006922781 -0.006598278 -0.004636716 -0.000298155 0.000685257 0.004098697 -0.001595096 -0.001034163 0.003802223 0.001176832 0.002779963 0.002495051 -0.000301247 0.002712802 -0.000427332 -0.000905725 -0.003574255 -0.000549686 0.000191379 -0.002723001 0.003303932 0.004143478 -0.005006263 0.011239799 -0.002377569 0.004726784 -0.011013786 0.001953157 -0.003292330 0.000035112 0.003613875 -0.002562208 -0.001270711 0.005693636 0.001736634 -0.004804780 0.003079987 0.001032303 -0.000323132 0.000896344 0.002641813 -0.002647201 0.004522330 -0.003597798 -0.000197105 -0.003042939 -0.002233978 0.002022611 -0.000229371 0.000096450 0.005681137 0.004389225 0.004112260 -0.000800577 -0.001047465 0.000225684 -0.002143811 0.068693493 0.014069011 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -843.122418656826 -843.122649071735 -0.000230414909 -843.122645773619 0.000003298116 -843.122650183819 -0.000004410201 -843.122636579123 0.000013604696 -843.122636424120 0.000000155003 -843.122636967029 -0.000000542909 -843.122637130207 -0.000000163178 -843.122637200927 -0.000000070720 -843.122637202141 -0.000000001214 -843.122637202201 -0.000000000060 -843.122637202232 -0.000000000031 -843.122637202 12 8.391960353311e+02 -4.580136150669e+03 1.593713964464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806885 -18.803395 -18.769179 -18.762475 -18.755337 -10.029353 -10.024024 -9.960297 -9.959766 -9.959613 -9.956484 -9.929963 -9.925773 -9.916914 -9.916584 -9.898730 -9.898614 -1.008620 -1.002786 -0.959786 -0.931727 -0.925921 -0.770843 -0.716399 -0.703527 -0.695150 -0.658304 -0.620068 -0.587607 -0.571700 -0.561407 -0.512481 -0.507827 -0.495839 -0.476629 -0.456484 -0.438674 -0.431642 -0.421996 -0.416368 -0.409462 -0.398784 -0.396527 -0.391398 -0.372671 -0.367879 -0.363824 -0.357231 -0.354601 -0.352520 -0.339125 -0.331935 -0.331487 -0.321963 -0.317690 -0.305920 -0.300764 -0.295482 -0.291138 -0.262601 -0.258477 -0.253055 -0.231481 -0.221683 -0.213189 -0.048506 -0.040623 0.030105 0.035826 0.047356 0.054369 0.068243 0.084888 0.090244 0.098988 0.101897 0.110061 0.113636 0.122659 0.124296 0.130237 0.138975 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13275 0.85894 0.97746 0.96704 1.25273 1.02169 1.02865 0.43681 0.28652 0.34020 1.13241 0.85927 0.95008 0.90230 1.04880 1.18088 1.18405 0.23557 0.39550 0.39413 1.13241 0.85926 0.95020 0.90629 1.08466 1.13556 1.19256 0.28923 0.32943 0.39477 1.13253 0.85914 0.97653 0.85646 1.22571 1.08448 1.06679 0.42801 0.29733 0.30727 1.13253 0.85915 0.97533 0.86025 1.19283 1.13491 1.05079 0.39253 0.39942 0.23576 1.17443 0.81405 0.76027 0.55508 0.90416 0.86835 0.78572 0.13437 0.00481 0.09320 1.17443 0.81405 0.75943 0.55351 0.87390 0.89900 0.78279 0.09291 0.04446 0.09239 1.17427 0.81414 0.72569 0.64974 0.86206 0.90031 0.91158 0.11246 0.15312 0.17876 1.17426 0.81414 0.72451 0.65436 0.84672 0.88659 0.94166 0.06831 0.14585 0.23750 1.17426 0.81401 0.72149 0.63787 0.86440 0.85126 0.93075 0.06943 0.01625 0.13086 1.17427 0.81399 0.72256 0.62334 0.85469 0.86537 0.92265 0.02971 0.04436 0.15258 1.17466 0.81378 0.80595 0.27458 0.81001 0.84774 0.76839 0.07514 0.09269 0.11439 1.17466 0.81380 0.80609 0.27038 0.84486 0.75748 0.82344 0.10546 0.10878 0.07123 1.17444 0.81422 0.75045 0.59849 0.78710 0.83450 0.95344 0.06296 0.11528 0.12413 1.17444 0.81419 0.75047 0.60722 0.73470 0.88145 0.95759 0.03938 0.13810 0.16642 1.17422 0.81434 0.72540 0.68920 0.89866 0.92812 0.89354 0.17385 0.21625 0.16806 1.17423 0.81440 0.72783 0.67588 0.87697 0.91042 0.93019 0.13826 0.19334 0.21916 0.51635 0.25516 0.51678 0.25838 0.50920 0.23658 0.50898 0.27482 0.51068 0.25541 0.50763 0.24384 0.50609 0.19009 0.51030 0.20868 0.51240 0.25278 0.51315 0.26051 0.51607 0.26078 0.51019 0.25378 0.50961 0.25726 0.50727 0.27904 0.50900 0.26368 0.50859 0.26624 0.50693 0.27553 0.50871 0.24536 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 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 H H H H H H H H -0.302786 -0.282987 -0.274368 -0.234250 -0.233499 -0.094461 -0.086879 -0.482127 -0.493912 -0.210600 -0.203518 0.222669 0.223812 -0.214997 -0.263943 -0.681627 -0.660674 0.228489 0.224847 0.254222 0.216203 0.233904 0.248534 0.303813 0.281016 0.234824 0.226341 0.223150 0.236024 0.233129 0.213695 0.227316 0.225167 0.217537 0.245938 0.00000 1.01945513e+00 5.48809165e-01 1.95349966e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5912 1.3949 4.9653 5.7719 -94.6770 -93.9468 -107.8714 1.2552 -6.2518 -5.7105 4.1547 4.8849 -9.0396 1.2552 -6.2518 -5.7105 51.5057 36.5930 0.9396 17.4881 -4.1912 28.7929 -16.2938 10.7857 15.6383 -4.3773 -3389.9226 -1981.6119 -498.3939 79.4248 -150.2211 -4.6208 -77.2807 -20.0911 -31.1075 -753.9099 -625.3772 -451.6182 8.9974 -17.0014 -10.3061 0 -843.1226372 9.677E-9 7.21E-5 3.0889307,3.631823,-6.7207537,0.933179,-4.6480443,-4.2455966 C01[X(C12H18O5)] 1.0194551 0.5488092 1.9534997 @ 0.000154722 -0.000040686 0.000216164 0.000078159 0.000026744 0.000091708 0.000049442 0.000202050 0.000117688 0.000029059 0.000005887 0.000025717 0.000024463 0.000024014 0.000089313 -0.000111056 0.000187766 -0.000101917 -0.000138482 -0.000112631 -0.000125062 0.000135735 -0.000018326 0.000033147 0.000150700 -0.000118795 -0.000061152 -0.000161939 0.000024778 -0.000003179 -0.000157928 0.000065516 0.000114751 -0.000010187 -0.000032206 -0.000102237 0.000013073 -0.000063966 -0.000234290 -0.000015490 0.000003066 -0.000057220 -0.000069034 -0.000192674 0.000005213 -0.000000553 0.000023555 0.000025856 0.000065594 -0.000036311 -0.000088298 0.000031427 -0.000053605 0.000028922 0.000042969 0.000045883 -0.000004383 -0.000027850 0.000000991 0.000007995 -0.000007097 0.000005930 -0.000004413 -0.000000697 0.000003618 0.000039367 -0.000015795 0.000042126 0.000019931 0.000026108 -0.000039189 0.000008881 0.000021039 0.000008274 0.000004818 0.000001860 -0.000028347 -0.000001593 -0.000012940 -0.000000205 0.000002059 -0.000034200 -0.000017077 -0.000008514 -0.000015044 0.000038906 -0.000031048 -0.000006701 0.000001472 -0.000009091 -0.000017198 0.000003388 -0.000027872 0.000004681 -0.000004144 0.000004227 -0.000002650 0.000014550 0.000025209 -0.000012877 0.000012551 0.000003936 -0.000011314 0.000017098 -0.000004632 224.1253999999999 AuxInfo=1/0/N:16,17,14,15,8,9,10,11,6,7,12,13,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,13.1,14.1/rA:35OOOO1O1CCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s6;s7;s8;s9s10;s2s4s10;s3s5s11;s2;s3;s14;s15;s6;s7;s8;s8;s9;s9;s10;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000263193 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H18O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1253999999999 0 1 AuxInfo=1/0/N:16,17,14,15,8,9,10,11,6,7,12,13,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,13.1,14.1/rA:35OOOO1O1CCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s6;s7;s8;s9s10;s2s4s10;s3s5s11;s2;s3;s14;s15;s6;s7;s8;s8;s9;s9;s10;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18871.inp" -scrdir="/scratch/" chk=000263193-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 000263193 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 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 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000333 0.000080 0.032908 0.007559 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.259711e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1304.1035152922 206 480 206 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 35 35 35 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 0 224.1253999999999 AuxInfo=1/0/N:16,17,14,15,8,9,10,11,6,7,12,13,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,13.1,14.1/rA:35OOOO1O1CCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s6;s7;s8;s9s10;s2s4s10;s3s5s11;s2;s3;s14;s15;s6;s7;s8;s8;s9;s9;s10;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.375199 0.000000 5.444756 3.770490 0.000000 5.039676 2.329467 5.315177 0.000000 5.053358 3.174300 2.334186 3.750096 0.000000 1.512688 4.570085 5.220165 4.585417 5.102666 0.000000 1.522928 4.968165 4.451391 5.317046 4.701948 1.501350 0.000000 2.569382 3.274746 4.909603 3.171150 4.436601 1.517646 2.624365 0.000000 2.574196 4.312555 3.004206 4.985759 3.414667 2.635921 1.522792 3.068454 0.000000 3.012261 2.425559 3.750705 2.464170 2.898066 2.556352 2.923945 1.558032 2.563231 0.000000 3.347848 2.766330 2.395801 3.747179 2.481311 2.938387 2.575377 2.541640 1.562278 1.546741 0.000000 4.453390 1.399488 4.204773 1.250655 3.016469 3.862290 4.415449 2.490371 3.949734 1.524772 2.587255 0.000000 4.557603 2.941795 1.396947 4.055930 1.252331 4.409237 3.876463 3.905985 2.508907 2.543359 1.524299 3.012562 0.000000 6.779541 1.495183 4.850428 2.751961 4.120517 5.952797 6.451468 4.558446 5.792715 3.808191 4.236734 2.455404 4.153015 0.000000 6.762458 4.686937 1.496795 6.174050 2.775136 6.662375 5.855194 6.286822 4.357434 4.991098 3.793602 5.205646 2.463725 5.459540 0.000000 7.728545 2.425185 4.906312 4.241844 4.806487 6.789800 7.135416 5.529573 6.374017 4.836884 4.847990 3.726794 4.633009 1.525190 5.351722 0.000000 7.761068 4.506534 2.486295 6.212444 3.382319 7.449447 6.871911 6.814978 5.449725 5.527366 4.529304 5.331690 3.243815 4.879325 1.530976 4.468170 0.000000 2.190952 5.349384 6.165824 5.350089 6.179426 1.098962 2.243748 2.225793 3.582230 3.548616 3.939518 4.707677 5.442888 6.657361 7.636355 7.441228 8.388446 0.000000 2.189140 5.928951 5.052193 6.397349 5.619403 2.239069 1.097840 3.568291 2.237519 4.003448 3.489960 5.474453 4.713066 7.411797 6.428002 7.982300 7.518143 2.542740 0.000000 2.929921 3.750636 5.846874 2.953487 5.029437 2.156685 3.454183 1.105632 4.013698 2.189056 3.496377 2.726062 4.720458 4.817493 7.154472 5.969588 7.622283 2.594744 4.365104 0.000000 3.489168 3.042171 5.021919 3.473366 4.879868 2.142046 3.195584 1.109319 3.582186 2.194573 2.854567 2.696748 4.209311 4.224401 6.419124 4.997938 6.771585 2.515593 3.988128 1.786274 0.000000 3.477300 4.847206 2.759060 5.877734 3.884272 3.430732 2.163005 3.952722 1.104368 3.496269 2.182026 4.754193 2.813298 6.290345 4.064633 6.632478 5.232240 4.219166 2.414342 4.972183 4.254042 0.000000 2.665593 4.843597 3.268442 5.183710 3.225026 3.257027 2.141077 3.681021 1.107223 2.945403 2.200889 4.299006 2.650834 6.270967 4.380352 6.964665 5.616250 4.243159 2.790201 4.452323 4.395695 1.780422 0.000000 2.745712 3.269345 4.175056 2.634436 2.861732 2.853815 3.091150 2.174321 2.751878 1.105021 2.181892 2.119421 2.852364 4.519474 5.274830 5.671035 5.956576 3.884423 4.178876 2.459986 3.089077 3.804555 2.713634 0.000000 3.961611 2.614298 2.512427 4.134325 3.230955 3.165210 2.939857 2.727237 2.182017 2.177829 1.105602 2.892986 2.132535 4.035106 3.962345 4.372054 4.479806 3.975715 3.682730 3.770602 2.592817 2.413155 3.086089 3.088952 0.000000 7.112562 2.115862 5.014272 2.704219 3.868255 6.488294 6.908061 5.098338 6.129769 4.114333 4.597370 2.699226 4.227901 1.104812 5.399710 2.201571 4.780972 7.285150 7.919641 5.272423 4.970559 6.679044 6.428127 4.595166 4.622995 0.000000 6.953821 2.120506 5.793332 2.679208 4.980119 6.034387 6.769014 4.559534 6.335980 4.121899 4.830432 2.712260 5.002174 1.105104 6.510227 2.201608 5.977967 6.611524 7.731402 4.608636 4.149196 6.920305 6.853020 4.823920 4.607822 1.789405 0.000000 7.204812 5.604934 2.058411 7.170883 3.753616 7.137651 6.164209 6.951989 4.691008 5.769871 4.419321 6.143436 3.280027 6.427548 1.101812 6.195063 2.197585 8.058465 6.567806 7.889267 7.056709 4.153909 4.726209 6.063385 4.496337 6.444197 7.467351 0.000000 6.734041 4.999968 2.124239 6.105597 2.435292 6.847791 6.028972 6.470713 4.513531 5.055624 4.038837 5.278556 2.576759 5.756726 1.104059 5.876270 2.189401 7.884309 6.662590 7.241871 6.770407 4.390913 4.270639 5.110888 4.475047 5.511005 6.790641 1.810679 0.000000 7.776063 2.676639 4.185099 4.671225 4.324917 6.953199 7.065643 5.820519 6.108684 4.925308 4.636704 4.000596 4.137647 2.178189 4.426792 1.103750 3.418271 7.692740 7.876943 6.394366 5.384234 6.242642 6.640367 5.709733 4.195665 2.549541 3.115009 5.240093 5.004192 0.000000 8.750988 3.398041 5.893370 4.884843 5.677064 7.810721 8.215297 6.494663 7.460919 5.822874 5.924119 4.588415 5.634924 2.165762 6.176668 1.105339 5.120200 8.434579 9.074302 6.832535 5.951541 7.728584 8.017333 6.602255 5.476194 2.551862 2.552665 7.022288 6.659840 1.791315 0.000000 7.634120 2.682950 5.094950 4.659056 5.345054 6.534556 6.932698 5.357711 6.318505 4.934560 4.870805 4.012052 4.928777 2.179782 5.730960 1.103593 4.957319 7.060851 7.690519 5.861770 4.639402 6.502886 7.055418 5.898292 4.181772 3.115975 2.550782 6.458706 6.388168 1.789965 1.790651 0.000000 7.970225 4.515358 2.718977 6.507727 4.068195 7.474686 6.942525 6.853783 5.613842 5.738299 4.667312 5.538392 3.645855 4.856050 2.183320 4.159427 1.103775 8.324915 7.517077 7.720063 6.640783 5.284105 5.976631 6.339734 4.352166 4.978601 5.914708 2.549937 3.106428 3.097164 4.820946 4.449487 0.000000 8.740778 5.515378 3.442366 7.113910 4.183344 8.506359 7.872797 7.885267 6.413223 6.554029 5.575173 6.317171 4.216546 5.739593 2.170435 5.258983 1.105878 9.460981 8.492018 8.669323 7.868572 6.152864 6.479763 6.903905 5.573309 5.517926 6.843236 2.540919 2.552673 4.178333 5.756160 5.818162 1.791010 0.000000 7.577321 3.808388 2.789274 5.370325 2.930555 7.236926 6.850740 6.413328 5.490348 5.067286 4.348172 4.620510 3.063876 4.000816 2.179671 3.743098 1.103150 8.195827 7.623071 7.107280 6.388521 5.489074 5.639922 5.476258 4.374428 3.765065 5.105252 3.109100 2.511838 2.757533 4.346014 4.416182 1.797183 1.789048 0.000000 C12H18O5 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 0 224.1253999999999 AuxInfo=1/0/N:16,17,14,15,8,9,10,11,6,7,12,13,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,13.1,14.1/rA:35OOOO1O1CCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s6;s7;s8;s9s10;s2s4s10;s3s5s11;s2;s3;s14;s15;s6;s7;s8;s8;s9;s9;s10;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5526043 0.3653954 0.2531871 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= 9591 NPrTT= 48616 LenC2= 8779 LenP2D= 28492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.78D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 204 204 204 204 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -842.750111221338 -842.855599875254 -0.105488653916 -842.905229042486 -0.049629167232 -842.442086302224 0.463142740262 -843.091721445905 -0.649635143681 -843.119940922603 -0.028219476698 -843.122542079735 -0.002601157133 -843.122677314982 -0.000135235246 -843.122689115194 -0.000011800212 -843.122695074997 -0.000005959803 -843.122659126067 0.000035948930 -843.122659574159 -0.000000448092 -843.122659399013 0.000000175146 -843.122659633726 -0.000000234713 -843.122659650085 -0.000000016360 -843.122659650697 -0.000000000612 -843.122659650811 -0.000000000113 -843.122659650797 0.000000000014 -843.122659651 18 8.391959482456e+02 -4.580135997355e+03 1.593713874167e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 21321 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748226. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.16D-15 1.00D-09 XBig12= 1.43D+02 3.79D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.16D-15 1.00D-09 XBig12= 5.84D+01 2.21D+00. 105 vectors produced by pass 2 Test12= 9.16D-15 1.00D-09 XBig12= 1.65D-01 3.71D-02. 105 vectors produced by pass 3 Test12= 9.16D-15 1.00D-09 XBig12= 4.35D-05 4.68D-04. 62 vectors produced by pass 4 Test12= 9.16D-15 1.00D-09 XBig12= 3.02D-09 5.71D-06. 4 vectors produced by pass 5 Test12= 9.16D-15 1.00D-09 XBig12= 2.90D-13 4.28D-08. 3 vectors produced by pass 6 Test12= 9.16D-15 1.00D-09 XBig12= 2.11D-16 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 489 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.268 -2.493 142.818 -1.936 6.109 115.182 223.528 -8.466 227.529 -11.634 29.886 237.845 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2477.900S Tue Mar 6 20:41:28 2018 -18.80688 -18.80339 -18.76918 -18.76248 -18.75534 -10.02936 -10.02402 -9.96030 -9.95976 -9.95961 -9.95648 -9.92996 -9.92578 -9.91692 -9.91658 -9.89873 -9.89861 -1.00862 -1.00279 -0.95979 -0.93173 -0.92592 -0.77084 -0.71640 -0.70353 -0.69515 -0.65831 -0.62007 -0.58761 -0.57170 -0.56141 -0.51248 -0.50783 -0.49584 -0.47663 -0.45649 -0.43867 -0.43164 -0.42200 -0.41637 -0.40946 -0.39878 -0.39653 -0.39140 -0.37267 -0.36788 -0.36383 -0.35723 -0.35460 -0.35252 -0.33912 -0.33194 -0.33149 -0.32196 -0.31769 -0.30592 -0.30076 -0.29548 -0.29114 -0.26260 -0.25848 -0.25305 -0.23149 -0.22168 -0.21319 -0.04851 -0.04062 0.03010 0.03583 0.04736 0.05437 0.06824 0.08489 0.09024 0.09899 0.10190 0.11006 0.11364 0.12266 0.12429 0.13024 0.13898 0.14315 0.15251 0.15437 0.16072 0.16498 0.16874 0.16958 0.17683 0.18019 0.18714 0.18904 0.18953 0.19450 0.19866 0.22069 0.23166 0.23817 0.24354 0.24987 0.25792 0.26770 0.27549 0.27932 0.28760 0.28919 0.29732 0.29850 0.30257 0.31028 0.32421 0.33336 0.34115 0.34265 0.35774 0.36056 0.36549 0.37376 0.38351 0.39600 0.40587 0.41416 0.43193 0.44100 0.44758 0.45492 0.46178 0.46692 0.48179 0.49095 0.49515 0.52956 0.54378 0.55325 0.56557 0.57725 0.59745 0.62144 0.67152 0.69769 0.72033 0.73938 0.75567 0.78059 0.80310 0.80712 0.80950 0.83337 0.84166 0.86195 0.87300 0.87539 0.89639 0.91208 0.91761 0.94695 0.95386 0.96496 0.98097 0.99127 1.00137 1.01157 1.02380 1.04968 1.05818 1.07460 1.08223 1.08658 1.09044 1.11012 1.11971 1.14384 1.17161 1.18049 1.18991 1.22341 1.25688 1.27495 1.28397 1.32884 1.39407 1.45593 1.51688 1.63178 1.67995 1.71540 1.76720 1.77548 22.35012 22.47565 22.48685 22.49165 22.50356 22.56632 22.60810 22.61981 22.62639 22.65341 22.66847 22.69304 41.49313 41.51015 41.52307 41.56433 41.56719 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 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 H H H H H H H H -0.302780 -0.282981 -0.274350 -0.234244 -0.233464 -0.094432 -0.086924 -0.482242 -0.493808 -0.210565 -0.203514 0.222645 0.223736 -0.214988 -0.263923 -0.681629 -0.660673 0.228483 0.224865 0.254244 0.216230 0.233886 0.248516 0.303810 0.280999 0.234824 0.226336 0.223146 0.236020 0.233129 0.213694 0.227317 0.225166 0.217536 0.245939 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 O O O O O C C C C C C C C C C C C -0.302780 -0.282981 -0.274350 -0.234244 -0.233464 0.134051 0.137940 -0.011768 -0.011406 0.093244 0.077484 0.222645 0.223736 0.246172 0.195242 -0.007488 0.027967 0.00000 1.05751805e+00 -5.92635796e-01 -1.92013545e+00 1.61268105e+02 -2.49303041e+00 1.42818104e+02 -1.93572138e+00 6.10908722e+00 1.15182343e+02 -9.8021 -0.0002 0.0002 0.0006 7.0366 13.8356 26.9234 39.3239 50.0013 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5735 39.1952 49.9310 61.2889 71.6226 76.4724 87.1124 91.7579 128.5119 143.5976 185.9212 203.4513 231.1505 253.7285 272.0788 300.3491 312.0853 331.0191 335.6419 365.5375 375.6776 441.3150 515.0377 531.7664 598.2031 630.7362 653.0012 705.1410 714.0575 743.6900 772.2492 788.2236 798.8263 809.2497 819.2713 830.8650 864.2221 933.8998 950.1151 952.7195 981.6147 1012.7112 1015.1780 1027.0761 1038.8710 1062.0750 1095.8177 1110.5201 1111.6039 1120.7822 1135.6317 1148.4992 1157.0298 1175.4092 1192.3120 1214.6726 1241.8475 1247.5201 1272.0070 1279.4383 1288.9788 1298.4040 1322.0702 1335.2585 1342.6245 1354.5870 1355.8124 1367.1191 1389.8095 1398.3124 1411.7292 1452.8795 1457.3160 1459.5108 1462.4894 1463.5629 1474.1897 1484.1540 1486.4936 1635.9149 1640.9060 2982.3157 2991.6145 2993.8959 2998.3038 3011.5281 3023.1459 3029.5594 3042.4297 3056.7680 3065.8563 3069.3970 3085.4278 3087.2922 3090.5493 3090.8225 3104.8119 3105.3309 3117.3654 4.8288 3.8147 3.2626 3.7690 3.1950 3.5178 3.3871 3.7385 3.7229 3.5704 3.0569 1.9912 1.7870 1.5017 3.1167 3.8908 3.4377 2.3974 5.3954 3.7136 3.5874 3.5264 3.2359 4.1218 6.0398 5.4050 5.7367 6.0267 5.2953 3.6632 3.2883 4.0100 1.1023 1.6236 2.5009 2.3635 2.5188 3.0730 2.5018 3.2214 2.1239 2.0895 2.7030 2.5860 1.4999 2.1650 2.1745 1.8421 1.9610 3.1137 1.4704 2.2453 1.6696 1.3839 3.3722 1.3998 1.2298 1.1372 1.2942 1.1184 1.3415 1.3028 1.5825 1.3149 1.7539 1.3027 1.3861 1.5609 1.2343 1.2677 2.8245 1.0829 1.0924 1.1205 1.0412 1.0448 1.0611 1.0511 1.0689 9.7708 10.8341 1.0620 1.0357 1.0357 1.0623 1.0583 1.0825 1.0593 1.0884 1.0950 1.0983 1.1061 1.0876 1.0977 1.0987 1.1029 1.1027 1.0942 1.1066 0.0020 0.0035 0.0048 0.0083 0.0097 0.0121 0.0151 0.0185 0.0362 0.0434 0.0623 0.0486 0.0563 0.0570 0.1359 0.2068 0.1973 0.1548 0.3581 0.2924 0.2983 0.4046 0.5057 0.6867 1.2734 1.2669 1.4412 1.7656 1.5908 1.1937 1.1554 1.4679 0.4144 0.6264 0.9890 0.9613 1.1084 1.5791 1.3306 1.7228 1.2058 1.2626 1.6413 1.6073 0.9537 1.4389 1.5384 1.3385 1.4277 2.3044 1.1173 1.7450 1.3169 1.1265 2.8245 1.2168 1.1174 1.0427 1.2337 1.0786 1.3132 1.2941 1.6297 1.3813 1.8628 1.4083 1.5012 1.7189 1.4046 1.4604 3.3166 1.3468 1.3669 1.4063 1.3121 1.3186 1.3586 1.3641 1.3915 15.4064 17.1874 5.5651 5.4613 5.4694 5.6266 5.6551 5.8293 5.7283 5.9358 6.0280 6.0824 6.1400 6.1001 6.1644 6.1830 6.2076 6.2630 6.2170 6.3358 0.0757 0.9602 0.7500 0.2102 1.3598 0.7224 2.5299 1.7428 3.8932 0.7769 3.3440 1.5673 5.3764 0.1193 3.7083 11.5104 2.1021 2.1154 10.0644 4.2041 19.8208 13.7714 3.3562 1.5838 7.5713 1.7073 3.5408 13.4877 6.8518 2.5822 24.2947 6.5761 3.1723 1.4124 2.1016 4.0258 2.3931 73.0841 0.9089 29.6650 9.7289 5.7640 46.7983 83.4978 29.8080 24.6706 39.7544 3.6538 8.6082 207.9359 4.3241 41.8875 8.6265 35.8981 267.1110 12.7666 6.1835 0.4331 11.8228 3.1714 53.4153 27.9666 1.0401 3.1405 0.8741 2.3430 0.2823 10.9803 16.3108 22.5047 10.3582 18.2046 12.0928 6.5454 9.5310 10.7945 5.1235 19.6446 10.9276 36.5710 307.7399 19.1879 18.9445 18.7996 14.5408 19.6578 2.8577 32.0235 4.2502 6.6825 12.6353 4.1866 23.3490 44.6631 30.2758 1.9538 39.6546 70.4909 33.4824 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 1 1 1 1 1 1 1 1 0.00 0.00 -0.10 -0.06 0.09 -0.04 -0.06 -0.12 0.11 0.07 -0.10 0.16 0.11 0.12 -0.02 0.06 0.01 -0.07 0.05 0.01 -0.07 0.05 0.01 -0.01 0.03 0.00 -0.01 0.01 -0.01 0.03 0.03 0.00 0.03 0.02 -0.02 0.07 0.03 0.00 0.04 -0.07 0.09 -0.03 -0.05 -0.10 0.11 -0.14 0.19 -0.12 -0.04 -0.18 -0.07 0.09 0.02 -0.11 0.08 0.02 -0.11 0.02 0.00 -0.02 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