Gaussian 09 GINC-KIMIK2024 CBGUSER 000133251 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.13999999999993 0 1 AuxInfo=1/0/N:16,17,7,8,12,13,9,10,6,14,15,11,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(16,17)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2/rA:33OOONN2CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8s9;s4s5s6;s9;s10;s1s12;s2s13s14;s1;s2;s6;s7;s7;s8;s8;s12;s13;s4;s4;s16;s16;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24948.inp" -scrdir="/scratch/" chk=000133251.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 000133251 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 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 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 1 1 2 2 3 3 4 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 12 12 13 13 14 16 16 16 17 17 17 14 16 15 17 5 33 11 25 26 11 7 8 11 18 9 19 20 10 21 22 10 12 13 14 23 15 24 15 27 28 29 30 31 32 1.3637 1.4257 1.3638 1.4257 1.3979 0.9721 1.3746 1.0144 1.0143 1.2994 1.5401 1.5397 1.5037 1.0968 1.4975 1.0956 1.0945 1.4976 1.0946 1.0955 1.3982 1.3852 1.3852 1.3964 1.0853 1.3965 1.0853 1.4035 1.0934 1.0946 1.0945 1.0946 1.0934 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 14 15 5 11 11 25 3 7 7 7 8 8 11 6 6 6 9 9 19 6 6 6 10 10 21 7 7 10 8 8 9 4 4 5 9 9 14 10 10 15 1 1 12 2 2 13 1 1 1 27 27 28 2 2 2 30 30 31 1 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 33 25 26 26 11 8 11 18 11 18 18 9 19 20 19 20 20 10 21 22 21 22 22 10 12 12 9 13 13 5 6 6 14 23 23 15 24 24 12 15 15 13 14 14 27 28 29 28 29 29 30 31 32 31 32 32 116.9733 116.9782 101.5526 122.3655 120.7376 116.8969 110.0825 107.3768 109.9212 110.1718 110.6695 110.1496 108.5518 101.9635 110.6541 113.2162 109.2733 111.9307 109.5702 101.9777 113.0659 110.7019 111.9068 109.3131 109.6428 111.2083 127.7437 121.0202 111.2126 127.7288 121.0321 127.655 115.6589 116.6859 118.3538 120.7491 120.8971 118.3478 120.7576 120.8945 119.1933 120.1827 120.6234 119.1902 120.1906 120.6185 108.2623 110.6511 110.5126 108.6235 108.6441 110.0824 110.5078 108.2712 110.6351 108.6454 110.0839 108.6333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 14 14 14 17 17 15 15 15 33 25 25 26 26 3 3 8 8 8 11 11 11 18 18 18 7 7 7 11 11 11 18 18 18 7 7 8 8 18 18 6 6 19 19 20 20 6 6 21 21 22 22 7 7 12 12 7 7 10 10 8 8 9 9 9 9 23 23 10 10 24 24 1 1 12 12 1 1 1 1 1 2 2 2 2 2 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 15 15 17 17 17 5 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 12 15 27 28 29 13 14 30 31 32 11 5 6 5 6 4 6 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 4 5 4 5 4 5 10 12 10 12 10 12 9 13 9 13 9 13 8 13 8 13 14 23 14 23 15 24 15 24 1 15 1 15 2 14 2 14 2 13 2 13 89.7107 -90.0007 179.4544 60.5238 -61.671 90.3024 -90.0028 -61.4996 179.6215 60.683 -179.9974 179.8954 0.0875 -0.0881 -179.896 0.0833 179.8895 24.0892 -92.0435 144.5072 -96.3623 147.505 24.0557 144.0559 27.9232 -95.5262 -24.0511 -144.3746 92.1549 95.9252 -24.3983 -147.8688 -144.0319 95.6446 -27.8259 -120.7616 59.4086 120.7983 -59.0315 -0.1966 179.9736 -15.0674 166.8562 102.0655 -76.0109 -136.3796 45.544 14.9626 -166.9158 136.0933 -45.7851 -102.2485 75.8732 0.072 -178.1943 178.2971 0.0309 178.4102 -1.5646 0.5029 -179.472 -178.4935 1.4158 -0.5372 179.3722 179.763 -0.5269 -0.2622 179.4479 -179.7978 0.5087 0.293 -179.4005 0.0393 179.7296 -179.668 0.0224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8199 LenP2D= 26994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.16D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00257 0.00410 0.00985 0.01099 0.01303 0.01340 0.01411 0.01702 0.01786 0.01925 0.02130 0.02142 0.02152 0.02212 0.02228 0.02234 0.02337 0.03184 0.03561 0.04014 0.04626 0.05043 0.05324 0.05521 0.05987 0.06361 0.08029 0.08249 0.08349 0.09384 0.10165 0.10205 0.10736 0.10773 0.12943 0.13694 0.15453 0.15894 0.15981 0.15999 0.16001 0.16027 0.16054 0.16126 0.16135 0.16652 0.20045 0.20916 0.23336 0.23407 0.24162 0.24904 0.25003 0.25030 0.25255 0.26259 0.27115 0.27763 0.28837 0.30788 0.32752 0.32810 0.33992 0.34116 0.34190 0.34242 0.34277 0.34290 0.34301 0.34311 0.34424 0.34448 0.34480 0.35307 0.35366 0.35646 0.40364 0.41231 0.41660 0.42851 0.45195 0.45248 0.45404 0.46387 0.47378 0.47650 0.50076 0.50150 0.50865 0.52216 0.53010 0.72533 RFO step: Lambda=-7.53996858D-09. 1 2 3 0.00253376 0.00000234 0.00000000 0.00000113 0.00000045 0.00000045 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 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 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 2.68037 2.79884 2.68082 2.79922 2.83430 1.86757 2.61335 1.91791 1.92488 2.51116 2.98199 2.95553 2.88459 2.09398 2.87520 2.09559 2.08875 2.87263 2.08357 2.09420 2.67713 2.66093 2.66049 2.67059 2.06963 2.67017 2.06915 2.69591 2.08056 2.08801 2.09194 2.09139 2.08053 2.08840 1.99629 1.99334 1.77442 2.12442 2.05456 2.10413 1.87489 1.83230 1.94737 1.91980 1.97533 1.93074 1.85937 1.81205 1.91977 1.96435 1.92907 1.96758 1.87162 1.81787 1.94150 1.92032 1.96783 1.93257 1.88381 1.92999 2.24712 2.10567 1.93460 2.24849 2.10009 2.14990 2.05270 2.08051 2.08246 2.13637 2.06434 2.08423 2.13299 2.06570 2.06235 2.12457 2.09523 2.06400 2.12094 2.09777 1.84113 1.93593 1.92145 1.93075 1.91717 1.91629 1.92095 1.84125 1.93606 1.91835 1.91616 1.92997 2.05815 -1.13211 3.10011 1.00891 -1.11564 2.01780 -1.15687 -1.09650 3.11805 1.02763 3.11538 3.11526 -0.01327 -0.01246 -3.14099 0.00103 3.12935 0.39639 -1.66801 2.52943 -1.74958 2.46921 0.38346 2.47400 0.40960 -1.67614 -0.39243 -2.51698 1.67954 1.73543 -0.38913 -2.47580 -2.46269 1.69594 -0.39073 -1.09039 2.06374 3.13075 0.00168 1.00515 -2.12391 -0.25764 2.91469 1.80033 -1.31053 -2.38854 0.78379 0.24797 -2.88945 2.35498 -0.78244 -1.81560 1.33017 0.00792 -3.13744 3.12166 -0.02370 3.11666 -0.01873 0.00851 -3.12688 3.14047 0.02434 0.00340 -3.11273 3.12020 0.02642 -0.02734 -3.12112 3.14050 0.03152 -0.02557 -3.13455 0.03652 -3.13878 3.12855 -0.04675 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00009 -0.00008 -0.00001 0.00000 0.00004 0.00002 -0.00002 0.00006 -0.00002 0.00002 0.00005 -0.00003 -0.00004 0.00003 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00001 -0.00036 0.00010 0.00014 -0.00004 0.00017 0.00001 -0.00024 -0.00014 0.00020 -0.00006 0.00016 0.00006 -0.00025 0.00017 -0.00010 0.00015 -0.00001 0.00004 -0.00016 0.00015 0.00001 -0.00016 0.00014 0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00011 0.00012 0.00012 -0.00012 -0.00013 0.00011 0.00011 0.00011 -0.00008 -0.00006 0.00032 -0.00005 0.00033 0.00006 -0.00033 0.00231 0.00257 0.00246 0.00253 0.00280 0.00268 0.00237 0.00264 0.00252 -0.00231 -0.00242 -0.00252 -0.00246 -0.00257 -0.00266 -0.00236 -0.00247 -0.00256 0.00019 0.00056 0.00061 0.00098 0.00042 0.00079 -0.00146 -0.00138 -0.00179 -0.00171 -0.00164 -0.00156 0.00149 0.00138 0.00161 0.00150 0.00176 0.00165 -0.00001 0.00009 -0.00008 0.00002 -0.00006 -0.00011 0.00003 -0.00001 0.00006 0.00010 -0.00006 -0.00002 -0.00001 -0.00004 0.00003 0.00000 0.00004 0.00005 0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00003 0.00003 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00009 -0.00001 0.00003 0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00003 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00007 -0.00008 0.00001 0.00004 0.00001 0.00003 0.00006 -0.00003 -0.00001 -0.00006 -0.00001 0.00002 -0.00004 0.00003 -0.00006 0.00005 -0.00003 0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00003 0.00013 0.00008 -0.00031 -0.00030 -0.00030 0.00006 0.00008 0.00012 0.00012 0.00009 0.00001 -0.00022 -0.00012 -0.00010 0.00000 0.00010 -0.00001 0.00009 0.00010 0.00012 0.00021 0.00022 0.00024 0.00013 0.00014 0.00016 -0.00010 -0.00014 -0.00020 -0.00019 -0.00023 -0.00029 -0.00018 -0.00022 -0.00028 0.00036 0.00046 0.00045 0.00055 0.00046 0.00055 -0.00004 0.00000 -0.00001 0.00003 -0.00012 -0.00008 0.00007 0.00004 0.00011 0.00008 0.00015 0.00012 -0.00002 0.00000 -0.00006 -0.00003 0.00000 -0.00005 0.00004 -0.00001 0.00003 0.00012 0.00000 0.00008 -0.00006 -0.00002 -0.00002 0.00003 0.00004 0.00002 -0.00004 -0.00006 0.00001 0.00003 -0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00017 -0.00009 0.00003 0.00001 0.00007 0.00002 0.00000 0.00005 -0.00003 0.00003 0.00004 -0.00003 -0.00004 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00037 0.00006 0.00021 -0.00011 0.00018 0.00004 -0.00023 -0.00011 0.00026 -0.00008 0.00015 0.00000 -0.00026 0.00019 -0.00014 0.00017 -0.00008 0.00010 -0.00019 0.00016 0.00003 -0.00017 0.00016 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00009 0.00008 -0.00019 -0.00019 -0.00018 -0.00006 -0.00005 0.00023 0.00022 0.00020 -0.00007 -0.00028 0.00021 -0.00016 0.00033 0.00016 -0.00034 0.00239 0.00267 0.00258 0.00274 0.00301 0.00292 0.00251 0.00278 0.00269 -0.00241 -0.00256 -0.00271 -0.00265 -0.00280 -0.00295 -0.00254 -0.00269 -0.00284 0.00055 0.00102 0.00106 0.00153 0.00087 0.00134 -0.00151 -0.00138 -0.00180 -0.00168 -0.00176 -0.00164 0.00157 0.00142 0.00173 0.00158 0.00191 0.00177 -0.00003 0.00009 -0.00014 -0.00001 -0.00006 -0.00016 0.00007 -0.00002 0.00009 0.00022 -0.00006 0.00006 -0.00007 -0.00006 0.00002 0.00003 0.00008 0.00007 -0.00004 -0.00005 -0.00001 0.00000 -0.00002 -0.00001 2.68035 2.79886 2.68079 2.79923 2.83432 1.86758 2.61336 1.91791 1.92488 2.51116 2.98181 2.95544 2.88462 2.09399 2.87527 2.09562 2.08874 2.87269 2.08354 2.09423 2.67716 2.66089 2.66045 2.67061 2.06963 2.67019 2.06915 2.69593 2.08056 2.08801 2.09195 2.09139 2.08053 2.08840 1.99629 1.99337 1.77441 2.12442 2.05456 2.10412 1.87487 1.83193 1.94743 1.92002 1.97522 1.93092 1.85942 1.81182 1.91966 1.96461 1.92898 1.96774 1.87161 1.81761 1.94169 1.92018 1.96800 1.93249 1.88391 1.92980 2.24728 2.10570 1.93443 2.24866 2.10009 2.14992 2.05270 2.08049 2.08244 2.13640 2.06433 2.08421 2.13301 2.06569 2.06237 2.12456 2.09524 2.06400 2.12093 2.09778 1.84112 1.93592 1.92145 1.93075 1.91718 1.91630 1.92095 1.84125 1.93606 1.91836 1.91614 1.92999 2.05824 -1.13203 3.09992 1.00872 -1.11582 2.01774 -1.15692 -1.09627 3.11827 1.02784 3.11531 3.11498 -0.01306 -0.01262 -3.14066 0.00118 3.12901 0.39878 -1.66534 2.53201 -1.74684 2.47222 0.38638 2.47651 0.41239 -1.67345 -0.39484 -2.51954 1.67682 1.73278 -0.39193 -2.47875 -2.46523 1.69325 -0.39357 -1.08983 2.06476 3.13180 0.00321 1.00602 -2.12257 -0.25915 2.91330 1.79853 -1.31221 -2.39030 0.78215 0.24954 -2.88802 2.35671 -0.78085 -1.81369 1.33194 0.00789 -3.13734 3.12152 -0.02372 3.11659 -0.01889 0.00858 -3.12690 3.14056 0.02456 0.00334 -3.11267 3.12012 0.02636 -0.02733 -3.12109 3.14058 0.03159 -0.02561 -3.13460 0.03651 -3.13878 3.12853 -0.04676 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.010717 0.002534 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -8.655315e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 3 4 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 12 12 13 13 14 16 16 16 17 17 17 14 16 15 17 5 33 11 25 26 11 7 8 11 18 9 19 20 10 21 22 10 12 13 14 23 15 24 15 27 28 29 30 31 32 1.4184 1.4811 1.4186 1.4813 1.4998 0.9883 1.3829 1.0149 1.0186 1.3288 1.578 1.564 1.5265 1.1081 1.5215 1.1089 1.1053 1.5201 1.1026 1.1082 1.4167 1.4081 1.4079 1.4132 1.0952 1.413 1.0949 1.4266 1.101 1.1049 1.107 1.1067 1.101 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 15 5 11 11 25 3 7 7 7 8 8 11 6 6 6 9 9 19 6 6 6 10 10 21 7 7 10 8 8 9 4 4 5 9 9 14 10 10 15 1 1 12 2 2 13 1 1 1 27 27 28 2 2 2 30 30 31 1 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 33 25 26 26 11 8 11 18 11 18 18 9 19 20 19 20 20 10 21 22 21 22 22 10 12 12 9 13 13 5 6 6 14 23 23 15 24 24 12 15 15 13 14 14 27 28 29 28 29 29 30 31 32 31 32 32 114.3788 114.21 101.6669 121.72 117.7173 120.5578 107.4231 104.9832 111.5761 109.9967 113.1781 110.623 106.5343 103.8229 109.9945 112.5488 110.5274 112.7343 107.2357 104.1563 111.2396 110.0264 112.7481 110.7283 107.9343 110.5803 128.7505 120.6462 110.8444 128.8291 120.3261 123.1803 117.611 119.2046 119.3164 122.4048 118.2778 119.4173 122.2115 118.3557 118.1642 121.7289 120.0481 118.2587 121.5208 120.1933 105.4888 110.9206 110.0912 110.6236 109.8458 109.7954 110.0624 105.496 110.9279 109.9133 109.7881 110.5792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 14 14 14 17 17 15 15 15 33 25 25 26 26 3 3 8 8 8 11 11 11 18 18 18 7 7 7 11 11 11 18 18 18 7 7 8 8 18 18 6 6 19 19 20 20 6 6 21 21 22 22 7 7 12 12 7 7 10 10 8 8 9 9 9 9 23 23 10 10 24 24 1 1 12 1 1 1 1 1 2 2 2 2 2 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 16 16 16 15 15 17 17 17 5 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 12 15 27 28 29 13 14 30 31 32 11 5 6 5 6 4 6 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 4 5 4 5 4 5 10 12 10 12 10 12 9 13 9 13 9 13 8 13 8 13 14 23 14 23 15 24 15 24 1 15 1 15 2 14 2 14 2 13 2 117.9232 -64.8649 177.6232 57.8063 -63.9215 115.6113 -66.2836 -62.8248 178.651 58.879 178.4981 178.4912 -0.7601 -0.7141 -179.9654 0.0589 179.2988 22.7114 -95.57 144.9258 -100.2436 141.4751 21.9709 141.75 23.4686 -96.0355 -22.4844 -144.2124 96.2303 99.4326 -22.2954 -141.8527 -141.1019 97.1701 -22.3872 -62.4745 118.2434 179.3785 0.0964 57.5909 -121.6912 -14.7617 166.9992 103.1512 -75.0879 -136.8531 44.9078 14.2077 -165.5531 134.9305 -44.8303 -104.0263 76.2129 0.454 -179.7619 178.8578 -1.358 178.5712 -1.0732 0.4874 -179.157 179.9358 1.3945 0.1948 -178.3465 178.7742 1.5138 -1.5666 -178.8271 179.9372 1.806 -1.4653 -179.5965 2.0924 -179.8386 179.2527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 220.13999999999993 AuxInfo=1/0/N:16,17,7,8,12,13,9,10,6,14,15,11,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(16,17)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2/rA:33OOONN2CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8s9;s4s5s6;s9;s10;s1s12;s2s13s14;s1;s2;s6;s7;s7;s8;s8;s12;s13;s4;s4;s16;s16;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.774938 0.000000 6.934899 6.945800 0.000000 7.864163 7.870234 2.628805 0.000000 5.889658 5.897752 1.397947 2.400059 0.000000 5.970124 5.970286 3.617039 2.437338 2.388480 0.000000 4.965428 5.616288 4.199439 3.514362 2.925143 1.540139 0.000000 5.616229 4.965458 4.212208 3.524284 2.936504 1.539708 2.481767 0.000000 3.633316 4.133033 4.458635 4.475939 3.105483 2.360221 1.497484 2.390162 0.000000 4.132802 3.633370 4.466280 4.480816 3.112330 2.360194 2.390018 1.497582 1.398168 0.000000 6.517093 6.522940 2.211408 1.374551 1.299445 1.503727 2.492276 2.503276 3.191733 3.197135 0.000000 2.380613 3.675623 5.243044 5.670804 4.024227 3.712768 2.588587 3.703334 1.385209 2.422778 4.375073 0.000000 3.675532 2.380722 5.256623 5.678735 4.035291 3.712729 3.703230 2.588495 2.422905 1.385191 4.383238 2.826114 0.000000 1.363693 2.398924 5.917595 6.653542 4.759453 4.683173 3.822715 4.253998 2.388742 2.769114 5.295442 1.396422 2.432419 0.000000 2.398759 1.363774 5.923773 6.657035 4.764279 4.683234 4.253994 3.822749 2.769265 2.388729 5.298931 2.432401 1.396511 1.403517 0.000000 1.425697 3.396364 8.198628 8.859807 7.067784 6.774931 5.677455 6.382856 4.434743 4.945357 7.537164 3.213859 4.473271 2.378228 3.234656 0.000000 3.396474 1.425660 6.884350 8.235399 6.065687 6.650399 6.398352 5.694782 4.946438 4.435722 6.910523 4.477027 3.218967 3.234888 2.378327 4.264310 0.000000 6.886766 6.886476 4.334988 2.455981 3.283155 1.096805 2.177161 2.176499 3.258148 3.257841 2.124539 4.589890 4.589333 5.611564 5.611390 7.571230 7.647286 0.000000 5.304410 6.071621 5.241436 4.197716 3.988720 2.182333 1.095554 3.002088 2.127374 2.987440 3.382713 3.008259 4.235548 4.243049 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2.416045 1.520133 1.416675 0.000000 6.776827 6.773003 2.282310 1.382926 1.328849 1.526459 2.567436 2.579821 3.347826 3.354680 0.000000 2.429247 3.766719 6.108283 5.252315 5.018981 3.815853 2.641910 3.752945 1.408101 2.454257 4.564221 0.000000 3.769134 2.430460 5.762202 5.791558 4.423599 3.805555 3.749101 2.641334 2.450140 1.407870 4.563971 2.845443 0.000000 1.418390 2.482716 6.811726 6.376976 5.699291 4.809271 3.894465 4.328615 2.434874 2.822236 5.520399 1.413214 2.461571 0.000000 2.485029 1.418628 6.640730 6.596031 5.431577 4.801843 4.324874 3.894278 2.817207 2.435736 5.509685 2.459967 1.412992 1.426613 0.000000 1.481082 3.100033 9.235191 8.723717 8.131699 7.091145 6.036222 6.537520 4.686445 5.054302 7.923794 3.495540 4.409058 2.437145 3.103220 0.000000 3.120414 1.481283 7.859966 8.365994 6.923950 6.935950 6.521464 6.013942 5.035061 4.665591 7.313769 4.405283 3.477243 3.109027 2.435198 3.529596 0.000000 7.040143 7.038630 4.295037 2.720067 3.157452 1.108085 2.216715 2.212411 3.326831 3.322352 2.126186 4.682243 4.678843 5.725074 5.723681 7.898393 7.941281 0.000000 5.429956 6.237824 5.650292 3.793344 4.518361 2.217322 1.108939 3.041548 2.174387 3.043739 3.429054 3.080779 4.320225 4.338705 4.844650 6.196677 7.161100 2.374218 0.000000 5.294815 6.336986 4.519002 2.700152 3.701897 2.247109 1.105317 3.411586 2.199203 3.279816 2.634268 2.944226 4.530193 4.292408 4.931221 6.405110 6.925976 2.831606 1.782651 0.000000 6.337743 5.294324 3.799741 4.000189 2.342843 2.216118 3.397769 1.102576 3.270106 2.196060 2.632858 4.526584 2.942691 4.934356 4.285800 7.180317 6.105153 2.817390 4.068618 4.161873 0.000000 6.243397 5.441478 5.234034 4.605546 3.760121 2.204836 3.046581 1.108202 3.054764 2.175180 3.438710 4.327360 3.089970 4.847574 4.352829 6.829516 6.566275 2.368412 3.224710 4.081916 1.787815 0.000000 2.617382 4.638781 6.596687 5.473018 5.650660 4.376427 2.959044 4.617068 2.198882 3.460792 5.043118 1.095199 3.940235 2.159425 3.440965 3.676745 5.129872 5.153612 3.236239 2.936172 5.436368 5.173785 0.000000 4.641697 2.620486 6.007538 6.355970 4.677427 4.358395 4.612110 2.956021 3.456190 2.196457 5.035280 3.939911 1.094945 3.442428 2.159877 5.132377 3.650616 5.148440 5.170824 5.437238 2.931230 3.250282 5.034400 0.000000 7.645776 8.293285 3.561793 1.014912 3.300226 2.669267 2.951867 4.199447 4.287871 4.843478 2.102002 5.304155 6.184676 6.556641 6.924783 8.797836 8.836238 2.642630 3.402608 2.456107 4.562844 4.805694 5.377578 6.837266 0.000000 8.117490 8.483257 2.130552 1.018602 2.592520 3.414221 4.022604 4.642673 4.994402 5.293519 2.064071 5.973291 6.457082 7.034302 7.231582 9.400163 8.803876 3.673646 4.780596 3.528666 4.610910 5.455755 6.168487 6.968526 1.766004 0.000000 2.068020 3.898250 10.015937 9.527395 8.997629 8.046613 6.923103 7.565667 5.614861 6.068353 8.800103 4.328292 5.420559 3.332591 4.062726 1.100987 3.989634 8.874013 7.092435 7.177277 8.189161 7.902166 4.318941 6.126489 9.590716 10.156773 0.000000 2.140832 2.407103 9.354682 9.053542 8.192895 7.263190 6.405058 6.481866 4.966232 5.022562 8.117209 3.975644 4.118872 2.714850 2.833775 1.104927 2.982961 8.075143 6.606557 6.903993 7.023489 6.709670 4.406602 4.639133 9.209742 9.728939 1.813840 0.000000 2.132020 3.762450 9.468221 8.681949 8.295076 6.940716 5.800819 6.463800 4.592014 5.069025 7.930011 3.472393 4.625337 2.748811 3.515285 1.107009 4.465491 7.630269 5.764900 6.223518 7.234909 6.621581 3.546049 5.401261 8.640997 9.439660 1.806982 1.809644 0.000000 3.779768 2.131607 7.100006 7.892008 6.277283 6.656118 6.425705 5.752525 5.027103 4.544565 6.829990 4.607475 3.433522 3.513576 2.737312 4.463315 1.106713 7.698475 7.197281 6.778890 5.671045 6.422295 5.385111 3.495430 8.466813 8.232523 4.950875 4.011258 5.356298 0.000000 3.921267 2.068276 8.820763 9.421002 7.885972 7.924111 7.552643 6.901642 6.053507 5.597346 8.331197 5.420637 4.312092 4.070248 3.331768 3.992962 1.100971 8.902759 8.148782 7.999785 6.943992 7.369203 6.129008 4.293815 9.904275 9.853973 4.308986 3.250743 4.953159 1.807474 0.000000 2.438978 2.141258 8.059062 8.382458 7.195829 7.109990 6.476133 6.393033 5.012777 4.955300 7.462534 4.124351 3.966431 2.849070 2.720240 2.995404 1.105136 8.134852 7.096403 6.742845 6.603275 7.003040 4.645288 4.389396 8.784153 8.810089 3.257280 2.751378 4.027447 1.809492 1.813511 0.000000 8.181023 7.627014 0.988277 3.522188 1.955948 4.403467 5.383867 4.663194 5.601559 5.225616 3.065547 6.534403 5.854267 7.059510 6.733721 9.449461 7.707683 5.014460 6.384664 5.301777 3.977187 5.599772 7.109315 5.954642 4.536781 3.105954 10.217075 9.478537 9.773965 6.853087 8.603378 7.989679 0.000000 0.9314369 0.2306212 0.2135566 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= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8092 LenP2D= 26552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.63D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -800.663395945618 -800.743097233099 -0.079701287480 -800.903420021233 -0.160322788135 -800.917441004731 -0.014020983497 -800.929968771136 -0.012527766405 -800.931170405512 -0.001201634376 -800.931235208521 -0.000064803009 -800.931258858360 -0.000023649839 -800.931343896797 -0.000085038437 -800.931343786459 0.000000110339 -800.931344244582 -0.000000458124 -800.931344400155 -0.000000155573 -800.931344442287 -0.000000042132 -800.931344443794 -0.000000001507 -800.931344443943 -0.000000000149 -800.931344443950 -0.000000000007 -800.931344443946 0.000000000003 -800.931344444 17 7.985032559266e+02 -4.338168292071e+03 1.506013902921e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02951285e+00 3.28864674e-01 -4.04368278e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 7 7 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 -0.017929036 -0.010894338 0.036258290 -0.034759993 -0.000569140 -0.022437407 0.033821512 -0.021496351 0.028755552 0.017355746 -0.004131813 0.005944308 -0.030768346 0.011765716 -0.016362751 0.016120878 0.003838256 -0.003252175 -0.005978647 0.000660173 -0.002505971 -0.005522584 0.002051870 -0.000617817 0.000424060 0.004815266 0.002511564 0.000027517 -0.002681214 -0.005051042 0.005777484 0.014541154 -0.020827660 0.002977295 0.005257405 0.000805581 0.003663055 -0.003241055 -0.003420358 0.011498003 0.005475989 -0.007337989 0.014349032 0.000544100 0.000247845 -0.011284334 0.007042365 -0.006581497 -0.003196526 -0.010496360 0.010510389 0.006044307 0.001933849 -0.002503521 0.001424968 0.008984950 -0.002634774 0.004312078 0.003192075 0.003173993 0.004362385 -0.003941046 -0.002365311 0.001727725 0.000240263 -0.009301465 -0.003036069 0.004368531 0.005488893 -0.002960112 -0.006268829 -0.003133577 -0.003528476 0.001340870 -0.001805933 -0.001343519 -0.003413412 0.004491308 -0.002984418 -0.000743578 0.005204572 -0.003026502 -0.001704075 -0.008598408 0.002947772 0.009341203 -0.003895848 0.007664882 -0.006839736 0.001191464 -0.005132377 -0.000943749 -0.003163646 0.000914215 0.001183648 0.009130665 -0.003961974 -0.009212985 0.012082727 0.036258290 0.010463204 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -800.959954286364 -800.959967378404 -0.000013092040 -800.959966415245 0.000000963159 -800.959967562315 -0.000001147069 -800.959967580940 -0.000000018625 -800.959967586551 -0.000000005611 -800.959967586975 -0.000000000423 -800.959967586962 0.000000000013 -800.959967586987 -0.000000000025 -800.959967587 9 7.971498261157e+02 -4.273003503354e+03 1.474124166253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 -18.778773 -18.772811 -18.772059 -14.014749 -14.008985 -9.962245 -9.950485 -9.950087 -9.933328 -9.932636 -9.922246 -9.905532 -9.903214 -9.901611 -9.898403 -9.896629 -9.893322 -0.954161 -0.952455 -0.934074 -0.847718 -0.787687 -0.751153 -0.727662 -0.683488 -0.659301 -0.640432 -0.609600 -0.607311 -0.565741 -0.537815 -0.505001 -0.499346 -0.483042 -0.463122 -0.457523 -0.438976 -0.426411 -0.415605 -0.402482 -0.399993 -0.388964 -0.380282 -0.371971 -0.370544 -0.367446 -0.361817 -0.345405 -0.334297 -0.325372 -0.313265 -0.308626 -0.302516 -0.298038 -0.288035 -0.269344 -0.255182 -0.237709 -0.221944 -0.218293 -0.200118 -0.186507 -0.172678 -0.031414 -0.022123 0.000940 0.018955 0.040576 0.060317 0.063736 0.084302 0.091271 0.099288 0.109836 0.117274 0.119933 0.123744 0.131510 0.135868 0.144077 0.154030 0.158473 0.167842 0.171250 0.173003 0.178997 0.184755 0.188177 0.197624 0.208730 0.213020 0.218478 0.230003 0.234547 0.238337 0.245921 0.255996 0.261383 0.266062 0.277532 0.288031 0.297756 0.309889 0.321319 0.321613 0.331163 0.335014 0.340922 0.359522 0.363574 0.365772 0.388217 0.390689 0.401797 0.417978 0.427693 0.431135 0.441614 0.446210 0.452024 0.455717 0.472583 0.475969 0.486550 0.492350 0.496692 0.509703 0.515405 0.539286 0.541443 0.554268 0.570050 0.584670 0.598977 0.608636 0.614458 0.632100 0.663043 0.669480 0.672041 0.701245 0.707596 0.735393 0.767060 0.773711 0.800289 0.828120 0.844784 0.859757 0.869543 0.883506 0.907774 0.915310 0.930643 0.946549 0.950436 0.966915 0.969182 0.987172 0.999090 1.008512 1.027793 1.042872 1.053979 1.077129 1.095762 1.124161 1.135417 1.136852 1.142318 1.151917 1.181453 1.185694 1.201691 1.207471 1.249038 1.303417 1.331750 1.364378 1.429124 1.443272 1.501284 1.630967 1.732707 1.765598 22.306414 22.473979 22.521662 22.532519 22.545217 22.610360 22.627261 22.654024 22.689266 22.700425 22.733157 22.814696 31.457521 31.532194 41.459983 41.560388 41.573832 29.119262 29.117619 29.117633 22.048221 22.046670 15.956141 15.956260 15.955655 15.958553 15.958579 15.958405 15.956744 15.953742 15.953634 15.953595 15.953550 15.956294 2.433177 2.422013 2.618339 2.016181 1.493464 2.014877 1.704082 1.614695 1.680276 1.547113 1.625989 1.609397 1.677307 1.445362 1.642100 1.646788 1.352069 1.510588 1.553576 1.386910 1.620729 1.348726 1.256467 1.267267 1.336986 1.258431 1.244702 1.215688 2.010319 1.161338 1.315467 1.293072 1.553320 1.531438 1.360638 1.465347 1.552116 1.716231 1.817346 1.898469 1.996940 2.096923 1.680121 1.964620 1.689072 2.008281 1.426795 1.674231 1.991542 2.492537 1.950784 1.530511 1.855080 1.538181 1.494403 1.347315 1.424617 1.298373 1.418738 1.348702 1.367482 1.257043 1.302883 1.104110 1.455726 1.510864 1.363381 1.184221 1.364133 1.158500 1.380010 1.438645 1.733790 1.438322 2.012363 1.375601 1.355673 1.548497 1.324828 1.428483 1.532243 1.230171 1.419082 1.634838 1.457931 1.992041 1.841346 1.685246 1.691521 1.351393 1.842231 1.948296 1.625845 1.988563 2.127862 1.873108 1.941726 2.299844 2.196234 2.409948 2.281904 1.968348 2.188909 1.825639 1.850433 2.358824 2.191817 2.114578 2.027390 1.798306 2.110692 1.805978 1.992891 2.002752 2.415336 2.168226 2.168855 2.627195 2.603883 2.419671 2.211694 2.250003 2.489573 2.358255 2.232427 2.814706 2.376247 2.396659 2.646507 2.619088 2.631490 2.615754 3.196592 2.953780 2.731652 2.949007 2.931336 2.801185 2.827368 2.753437 2.797428 2.937308 2.907181 3.003916 2.997914 2.901610 2.848449 2.651206 2.867459 2.750309 2.760446 2.665456 2.728565 2.716979 2.939382 2.735597 2.657904 2.667572 2.781540 3.024123 2.973065 3.052416 3.329260 3.214038 3.572953 4.604204 5.414516 5.391095 57.408178 57.412165 57.391572 57.405467 57.400674 57.408597 57.404256 57.409226 57.379736 57.387039 57.396865 57.387003 80.071049 80.066747 105.851879 105.842582 105.840299 7.971498261157D+02 PT5772.700S Sat Jul 8 23:18:15 2017 Mulliken 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6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13234 0.85941 0.94056 0.91709 0.98881 1.31131 1.12396 0.18655 0.45396 0.39042 1.13234 0.85942 0.94040 0.91738 1.12384 1.19798 1.10249 0.32799 0.36753 0.33661 1.13248 0.85934 0.95716 0.93512 1.18529 1.05207 1.14642 0.47514 0.30465 0.44642 1.15904 0.83141 0.81628 0.73557 1.08500 0.98471 1.08860 0.37828 0.21273 0.36390 1.16025 0.82976 0.92771 0.81183 0.90962 0.98949 0.85222 0.25017 0.18952 0.20900 1.17435 0.81407 0.72453 0.61503 0.88643 0.86007 0.86768 0.11247 0.06625 0.08689 1.17428 0.81414 0.72143 0.67583 0.85548 0.89318 0.92037 0.13124 0.16472 0.22207 1.17424 0.81416 0.72079 0.68464 0.84770 0.93125 0.90352 0.11365 0.21170 0.18444 1.17438 0.81387 0.75357 0.41534 0.89090 0.86512 0.83581 -0.04923 -0.07909 0.04317 1.17439 0.81386 0.75531 0.41188 0.89743 0.87063 0.82039 -0.04149 -0.09244 0.04492 1.17444 0.81412 0.77810 0.26889 0.82481 0.86803 0.84128 0.10120 0.02016 0.08932 1.17433 0.81399 0.74497 0.57968 0.90074 0.88558 0.84750 0.14776 0.24594 0.23612 1.17433 0.81399 0.74581 0.57870 0.89587 0.89488 0.84293 0.15211 0.22928 0.24870 1.17441 0.81395 0.76342 0.35159 0.82646 0.88805 0.82448 -0.02001 0.04220 0.12174 1.17442 0.81395 0.76356 0.35208 0.80851 0.84466 0.88513 -0.01963 0.04447 0.11784 1.17438 0.81431 0.74644 0.69474 0.77972 0.95227 0.89374 0.11579 0.18946 0.16975 1.17438 0.81432 0.74649 0.69472 0.94168 0.90650 0.77728 0.20051 0.16598 0.10784 0.51495 0.24829 0.51138 0.26019 0.51201 0.25924 0.50640 0.22632 0.51155 0.26705 0.51206 0.22669 0.51183 0.22457 0.49515 0.19480 0.48128 0.16465 0.51437 0.25948 0.50927 0.23627 0.51296 0.26836 0.51273 0.26483 0.51441 0.25969 0.50965 0.23829 0.48561 0.14565 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 O O O N N 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 -0.304400 -0.305973 -0.494095 -0.655516 -0.129563 -0.207766 -0.572748 -0.586094 0.336144 0.345114 0.219654 -0.576623 -0.576593 0.213708 0.215029 -0.530611 -0.529681 0.236759 0.228428 0.228750 0.267286 0.221402 0.261248 0.263596 0.310046 0.354066 0.226149 0.254456 0.218688 0.222438 0.225900 0.252060 0.368744 0.00000 3.81272414e-01 6.81064922e-01 3.30935370e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9691 1.7311 0.0841 1.9857 -86.7994 -88.4401 -101.2887 7.3410 -0.4771 -3.8951 5.3766 3.7360 -9.1126 7.3410 -0.4771 -3.8951 -41.5433 -13.4729 9.2285 11.7226 36.7242 34.9338 14.6349 -2.1535 20.6132 7.4512 -4649.6366 -914.4217 -583.8861 179.5677 59.4459 19.5501 -46.1008 20.4622 -5.6258 -837.2571 -938.9274 -251.1652 -52.1059 39.1503 29.8475 0 -800.9599676 5.052E-9 8.005E-6 3.997384,2.7776143,-6.7749983,5.4578756,-0.3546877,-2.8959174 C01 [X(C12H16N2O3)] 0.3812724 0.6810649 0.0330935 @ 0.000013259 -0.000000321 -0.000005641 0.000007126 0.000015012 0.000003185 0.000000448 -0.000000826 0.000005268 0.000011577 0.000004465 0.000000595 0.000001469 -0.000001531 -0.000011167 -0.000011511 0.000009632 0.000010999 0.000013962 -0.000022244 -0.000025348 0.000000320 -0.000000820 -0.000009615 -0.000002654 -0.000009374 0.000006957 0.000014780 -0.000003819 0.000006089 -0.000020573 -0.000014947 0.000015245 -0.000001886 0.000001474 -0.000006153 -0.000007786 0.000008584 0.000002654 -0.000004650 0.000018773 0.000018264 -0.000006731 -0.000025025 -0.000015267 -0.000007746 0.000005188 -0.000002147 -0.000010459 -0.000002114 -0.000000904 0.000007481 -0.000006974 0.000001257 -0.000002269 0.000007809 0.000004203 0.000004732 0.000008269 0.000000484 0.000001275 0.000001281 0.000000317 -0.000002711 0.000003179 -0.000001415 -0.000000054 0.000000938 0.000001746 -0.000001851 -0.000003802 0.000002714 0.000000595 -0.000000171 -0.000006329 -0.000003067 -0.000000456 0.000002421 0.000001651 0.000000664 -0.000000855 0.000001715 0.000001013 -0.000001736 0.000002157 0.000002347 -0.000001722 0.000000805 0.000003275 0.000004331 0.000001153 0.000001914 -0.000000660 0.000001345 0.000001718 0.000002078 -0.000001903 -0.000003110 0.000000152 220.13999999999993 AuxInfo=1/0/N:16,17,7,8,12,13,9,10,6,14,15,11,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(16,17)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2/rA:33OOONN2CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8s9;s4s5s6;s9;s10;s1s12;s2s13s14;s1;s2;s6;s7;s7;s8;s8;s12;s13;s4;s4;s16;s16;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000133251 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:16,17,7,8,12,13,9,10,6,14,15,11,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(16,17)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2/rA:33OOONN2CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8s9;s4s5s6;s9;s10;s1s12;s2s13s14;s1;s2;s6;s7;s7;s8;s8;s12;s13;s4;s4;s16;s16;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29568.inp" -scrdir="/scratch/" chk=000133251-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 000133251 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 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 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| 0.000107 0.000034 0.022603 0.006859 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.400305e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1200.7695181640 202 472 202 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 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 0 220.13999999999993 AuxInfo=1/0/N:16,17,7,8,12,13,9,10,6,14,15,11,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(16,17)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2/rA:33OOONN2CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8s9;s4s5s6;s9;s10;s1s12;s2s13s14;s1;s2;s6;s7;s7;s8;s8;s12;s13;s4;s4;s16;s16;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.914551 0.000000 7.953345 7.677004 0.000000 7.513673 7.905387 2.549504 0.000000 6.958273 6.525774 1.499850 2.385325 0.000000 6.135841 6.128627 3.741745 2.489839 2.464829 0.000000 5.069391 5.739941 4.685049 3.089129 3.563772 1.577999 0.000000 5.743270 5.070051 4.298485 3.851926 2.804218 1.564000 2.492450 0.000000 3.718285 4.235584 5.119152 4.186876 3.885957 2.439729 1.521491 2.418751 0.000000 4.240228 3.719821 4.926329 4.533343 3.517549 2.433067 2.416045 1.520133 1.416674 0.000000 6.776827 6.773002 2.282310 1.382926 1.328849 1.526459 2.567435 2.579821 3.347825 3.354679 0.000000 2.429247 3.766718 6.108284 5.252315 5.018981 3.815854 2.641910 3.752945 1.408102 2.454257 4.564221 0.000000 3.769134 2.430460 5.762202 5.791558 4.423598 3.805555 3.749101 2.641334 2.450139 1.407870 4.563971 2.845442 0.000000 1.418390 2.482717 6.811726 6.376976 5.699290 4.809272 3.894466 4.328615 2.434874 2.822236 5.520398 1.413214 2.461571 0.000000 2.485029 1.418628 6.640730 6.596031 5.431577 4.801844 4.324875 3.894278 2.817207 2.435736 5.509685 2.459967 1.412992 1.426613 0.000000 1.481082 3.100034 9.235192 8.723718 8.131699 7.091145 6.036223 6.537520 4.686446 5.054302 7.923794 3.495539 4.409058 2.437145 3.103220 0.000000 3.120414 1.481282 7.859966 8.365993 6.923950 6.935950 6.521464 6.013942 5.035061 4.665591 7.313769 4.405282 3.477243 3.109026 2.435198 3.529596 0.000000 7.040143 7.038630 4.295037 2.720068 3.157452 1.108085 2.216716 2.212412 3.326831 3.322352 2.126185 4.682244 4.678843 5.725075 5.723681 7.898394 7.941281 0.000000 5.429956 6.237824 5.650291 3.793344 4.518360 2.217321 1.108939 3.041548 2.174386 3.043739 3.429053 3.080779 4.320225 4.338706 4.844650 6.196678 7.161099 2.374218 0.000000 5.294815 6.336986 4.519001 2.700152 3.701896 2.247108 1.105316 3.411586 2.199203 3.279815 2.634267 2.944227 4.530192 4.292408 4.931221 6.405110 6.925975 2.831607 1.782651 0.000000 6.337744 5.294324 3.799742 4.000189 2.342842 2.216118 3.397769 1.102576 3.270106 2.196060 2.632857 4.526585 2.942692 4.934357 4.285801 7.180318 6.105153 2.817390 4.068617 4.161873 0.000000 6.243396 5.441478 5.234035 4.605546 3.760121 2.204837 3.046582 1.108202 3.054764 2.175180 3.438711 4.327360 3.089970 4.847574 4.352829 6.829517 6.566275 2.368412 3.224710 4.081916 1.787816 0.000000 2.617382 4.638781 6.596687 5.473018 5.650659 4.376427 2.959044 4.617068 2.198882 3.460791 5.043118 1.095198 3.940235 2.159425 3.440965 3.676745 5.129872 5.153612 3.236239 2.936172 5.436368 5.173785 0.000000 4.641697 2.620486 6.007538 6.355971 4.677427 4.358396 4.612111 2.956021 3.456190 2.196458 5.035280 3.939911 1.094946 3.442429 2.159877 5.132378 3.650617 5.148440 5.170824 5.437238 2.931231 3.250282 5.034400 0.000000 7.645776 8.293285 3.561793 1.014912 3.300226 2.669267 2.951867 4.199447 4.287871 4.843478 2.102002 5.304155 6.184676 6.556641 6.924783 8.797836 8.836238 2.642630 3.402607 2.456107 4.562843 4.805695 5.377578 6.837266 0.000000 8.117489 8.483257 2.130551 1.018602 2.592520 3.414221 4.022603 4.642674 4.994401 5.293519 2.064071 5.973291 6.457082 7.034301 7.231582 9.400163 8.803875 3.673647 4.780595 3.528665 4.610910 5.455756 6.168487 6.968526 1.766005 0.000000 2.068021 3.898251 10.015937 9.527395 8.997629 8.046614 6.923104 7.565667 5.614861 6.068354 8.800104 4.328292 5.420559 3.332591 4.062726 1.100987 3.989634 8.874014 7.092436 7.177278 8.189161 7.902166 4.318941 6.126489 9.590716 10.156774 0.000000 2.140832 2.407104 9.354682 9.053542 8.192895 7.263191 6.405058 6.481866 4.966233 5.022562 8.117209 3.975643 4.118871 2.714850 2.833775 1.104928 2.982961 8.075143 6.606557 6.903993 7.023489 6.709670 4.406602 4.639134 9.209742 9.728939 1.813840 0.000000 2.132020 3.762450 9.468221 8.681949 8.295075 6.940716 5.800820 6.463800 4.592014 5.069024 7.930011 3.472392 4.625336 2.748811 3.515285 1.107008 4.465491 7.630269 5.764900 6.223518 7.234909 6.621580 3.546049 5.401262 8.640997 9.439659 1.806982 1.809644 0.000000 3.779768 2.131607 7.100006 7.892008 6.277284 6.656119 6.425706 5.752525 5.027103 4.544566 6.829990 4.607475 3.433522 3.513576 2.737312 4.463315 1.106713 7.698476 7.197281 6.778890 5.671046 6.422295 5.385111 3.495430 8.466814 8.232523 4.950875 4.011258 5.356298 0.000000 3.921268 2.068277 8.820764 9.421003 7.885973 7.924112 7.552644 6.901642 6.053508 5.597347 8.331197 5.420637 4.312092 4.070249 3.331768 3.992963 1.100972 8.902759 8.148782 7.999785 6.943993 7.369203 6.129008 4.293815 9.904275 9.853973 4.308986 3.250743 4.953160 1.807474 0.000000 2.438978 2.141258 8.059062 8.382458 7.195828 7.109991 6.476133 6.393033 5.012777 4.955300 7.462534 4.124351 3.966431 2.849070 2.720240 2.995404 1.105136 8.134853 7.096402 6.742845 6.603275 7.003040 4.645288 4.389396 8.784153 8.810089 3.257281 2.751379 4.027447 1.809491 1.813512 0.000000 8.181023 7.627013 0.988278 3.522188 1.955949 4.403467 5.383867 4.663195 5.601558 5.225616 3.065548 6.534404 5.854267 7.059510 6.733721 9.449461 7.707682 5.014460 6.384664 5.301777 3.977187 5.599773 7.109315 5.954642 4.536782 3.105954 10.217075 9.478537 9.773965 6.853087 8.603379 7.989679 0.000000 C12H16N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:16,17,7,8,12,13,9,10,6,14,15,11,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(16,17)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.2/rA:33OOONN2CCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8s9;s4s5s6;s9;s10;s1s12;s2s13s14;s1;s2;s6;s7;s7;s8;s8;s12;s13;s4;s4;s16;s16;s16;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9314369 0.2306212 0.2135566 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= 9045 NPrTT= 46158 LenC2= 8092 LenP2D= 26552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.63D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 195 195 196 196 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -800.722245931792 -800.782810049190 -0.060564117398 -800.923728344056 -0.140918294866 -800.943752393665 -0.020024049609 -800.958310100474 -0.014557706809 -800.959573053357 -0.001262952883 -800.959785268748 -0.000212215391 -800.959804698027 -0.000019429279 -800.959930898790 -0.000126200764 -800.959930418331 0.000000480459 -800.959931362033 -0.000000943703 -800.959931406599 -0.000000044566 -800.959931431647 -0.000000025047 -800.959931432528 -0.000000000881 -800.959931432729 -0.000000000201 -800.959931432780 -0.000000000052 -800.959931432772 0.000000000008 -800.959931433 17 7.971500392003e+02 -4.273003865655e+03 1.474124376858e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389125. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.76D-15 1.00D-09 XBig12= 2.76D+02 9.04D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.76D-15 1.00D-09 XBig12= 8.84D+01 2.68D+00. 99 vectors produced by pass 2 Test12= 8.76D-15 1.00D-09 XBig12= 2.89D-01 6.15D-02. 99 vectors produced by pass 3 Test12= 8.76D-15 1.00D-09 XBig12= 1.91D-04 1.34D-03. 67 vectors produced by pass 4 Test12= 8.76D-15 1.00D-09 XBig12= 2.31D-08 1.46D-05. 4 vectors produced by pass 5 Test12= 8.76D-15 1.00D-09 XBig12= 1.56D-12 1.06D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.00D-09 XBig12= 8.65D-16 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 469 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.630 -9.080 152.380 7.767 7.516 114.485 301.268 -28.444 300.004 17.872 35.870 213.287 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2085.600S Sat Jul 8 23:27:13 2017 -18.77877 -18.77281 -18.77205 -14.01474 -14.00898 -9.96224 -9.95048 -9.95008 -9.93333 -9.93264 -9.92224 -9.90552 -9.90321 -9.90161 -9.89840 -9.89663 -9.89332 -0.95416 -0.95245 -0.93407 -0.84772 -0.78768 -0.75115 -0.72766 -0.68349 -0.65930 -0.64043 -0.60960 -0.60731 -0.56574 -0.53781 -0.50500 -0.49934 -0.48304 -0.46312 -0.45752 -0.43897 -0.42641 -0.41560 -0.40248 -0.39999 -0.38896 -0.38028 -0.37197 -0.37055 -0.36744 -0.36182 -0.34540 -0.33430 -0.32537 -0.31326 -0.30862 -0.30251 -0.29804 -0.28803 -0.26934 -0.25518 -0.23771 -0.22194 -0.21829 -0.20012 -0.18650 -0.17267 -0.03141 -0.02212 0.00094 0.01896 0.04058 0.06032 0.06374 0.08431 0.09128 0.09929 0.10984 0.11728 0.11994 0.12375 0.13152 0.13587 0.14408 0.15404 0.15848 0.16785 0.17125 0.17301 0.17900 0.18476 0.18819 0.19763 0.20873 0.21303 0.21848 0.23002 0.23456 0.23834 0.24593 0.25600 0.26139 0.26607 0.27755 0.28803 0.29776 0.30989 0.32133 0.32161 0.33117 0.33504 0.34093 0.35954 0.36360 0.36578 0.38823 0.39070 0.40182 0.41800 0.42770 0.43115 0.44163 0.44623 0.45203 0.45572 0.47259 0.47598 0.48656 0.49236 0.49669 0.50970 0.51541 0.53931 0.54145 0.55427 0.57005 0.58468 0.59898 0.60865 0.61446 0.63211 0.66304 0.66950 0.67203 0.70125 0.70763 0.73540 0.76705 0.77371 0.80030 0.82812 0.84478 0.85976 0.86955 0.88351 0.90777 0.91531 0.93065 0.94654 0.95044 0.96692 0.96919 0.98716 0.99910 1.00853 1.02780 1.04287 1.05398 1.07713 1.09577 1.12416 1.13542 1.13686 1.14233 1.15192 1.18145 1.18570 1.20169 1.20747 1.24905 1.30342 1.33176 1.36438 1.42912 1.44327 1.50130 1.63097 1.73270 1.76560 22.30642 22.47399 22.52166 22.53252 22.54522 22.61036 22.62727 22.65403 22.68927 22.70043 22.73316 22.81470 31.45752 31.53220 41.45999 41.56039 41.57383 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 O O O N N 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 -0.304399 -0.305989 -0.494098 -0.655517 -0.129592 -0.207784 -0.572646 -0.586083 0.336188 0.345130 0.219677 -0.576553 -0.576669 0.213610 0.215059 -0.530570 -0.529680 0.236749 0.228407 0.228728 0.267271 0.221382 0.261256 0.263617 0.310047 0.354069 0.226132 0.254441 0.218692 0.222442 0.225896 0.252051 0.368743 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 N N C C C C C C C C C C C C -0.304399 -0.305989 -0.125356 0.008598 -0.129592 0.028964 -0.115512 -0.097430 0.336188 0.345130 0.219677 -0.315297 -0.313053 0.213610 0.215059 0.168695 0.170709 0.00000 3.49609578e-01 -6.97148262e-01 -4.39743856e-02 1.96630173e+02 -9.08022840e+00 1.52379708e+02 7.76730361e+00 7.51649547e+00 1.14485190e+02 -9.7948 -0.0003 0.0001 0.0005 2.6093 7.7139 21.1613 34.4604 64.6119 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0117 34.4407 64.5440 71.6808 105.9337 138.0560 154.8986 165.6007 172.6254 199.5789 222.2142 241.4410 271.5807 279.8940 290.0561 321.7502 331.5662 350.3526 377.8950 383.4349 407.7914 441.8809 475.6721 496.9907 541.3157 579.5936 609.8686 628.1700 657.1379 706.4182 708.4025 740.9898 749.3698 784.9041 821.0899 851.8118 878.6960 886.8712 908.5408 925.3352 945.4113 955.0328 1015.9691 1032.7647 1054.7217 1073.3220 1114.4748 1116.1491 1131.1631 1142.1929 1156.3259 1160.0309 1170.5477 1182.5911 1193.5857 1232.3737 1254.9191 1273.4427 1289.5649 1298.9509 1303.0162 1366.2405 1393.0014 1398.4345 1426.2353 1447.5423 1450.0984 1457.5305 1457.8361 1459.1047 1479.1520 1483.4970 1488.5786 1580.6959 1582.4687 1622.2565 1629.1938 2968.3190 2970.5135 2971.1479 2981.2556 3001.2108 3041.0668 3064.9787 3066.8490 3069.9006 3117.0526 3117.5370 3146.0597 3150.5422 3546.1164 3611.4722 3699.4755 5.4150 4.4371 4.0003 3.4088 2.6937 2.7332 1.7417 1.6868 1.2089 4.1385 3.8898 3.1903 4.6783 4.1366 3.3099 1.1932 3.5984 2.2562 1.7599 4.7229 3.8856 2.7585 4.6574 3.8235 2.5225 1.6984 3.3692 4.1676 3.2364 6.0872 6.0155 4.0059 3.9512 3.3195 3.3822 8.6767 1.5217 1.5170 3.1957 2.5976 2.7068 5.0364 2.0773 2.4635 1.9347 3.5888 1.2464 1.2437 2.3111 1.4128 1.3127 1.4215 1.3462 1.1625 1.5085 1.4018 1.4405 1.9080 1.4702 2.4143 1.8815 5.3013 2.9053 3.9779 1.1956 1.2842 1.2044 1.1407 1.0738 1.0710 1.0576 3.0818 1.0525 7.9841 1.4306 7.6645 3.3121 1.0312 1.0365 1.0608 1.0682 1.0802 1.0977 1.1031 1.1036 1.0949 1.1028 1.1026 1.0921 1.0924 1.0444 1.0679 1.1040 0.0014 0.0031 0.0098 0.0103 0.0178 0.0307 0.0246 0.0273 0.0212 0.0971 0.1132 0.1096 0.2033 0.1909 0.1641 0.0728 0.2331 0.1632 0.1481 0.4091 0.3807 0.3174 0.6209 0.5564 0.4355 0.3362 0.7383 0.9689 0.8234 1.7898 1.7786 1.2959 1.3073 1.2049 1.3435 3.7093 0.6923 0.7030 1.5542 1.3105 1.4254 2.7065 1.2633 1.5481 1.2681 2.4359 0.9121 0.9129 1.7423 1.0860 1.0341 1.1270 1.0867 0.9579 1.2662 1.2544 1.3366 1.8230 1.4405 2.4001 1.8821 5.8302 3.3216 4.5834 1.4329 1.5855 1.4922 1.4278 1.3446 1.3434 1.3633 3.9960 1.3741 11.7536 2.1108 11.8843 5.1796 5.3533 5.3889 5.5176 5.5938 5.7325 5.9812 6.1055 6.1155 6.0795 6.3129 6.3140 6.3685 6.3886 7.7379 8.2063 8.9019 0.1529 2.0594 1.0335 3.8430 6.8127 4.8063 0.4148 0.1651 1.6192 4.5426 3.5183 4.2833 6.5748 6.9020 1.3693 172.3030 7.0317 101.5485 95.1448 1.2309 6.9208 9.8010 7.3293 6.3346 36.1453 42.4183 18.3256 17.2029 19.9955 3.3034 4.6777 0.7312 8.2626 8.3042 2.8969 73.2110 1.1993 33.1557 19.4903 26.2875 20.1212 74.0261 6.5724 2.8601 86.8259 16.4899 18.3316 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