Gaussian 09 GINC-KIMIK2031 CBGUSER 000284295 EM64L-G09RevD.01 30-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 196.15989999999994 0 1 AuxInfo=1/0/N:16,4,6,2,7,3,14,15,9,5,12,13,8,10,11,1/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:36OCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s5;s7s8;s8;s1s10;s10;s11;s12;s13s14;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24577.inp" -scrdir="/scratch/" chk=000284295.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 000284295 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 16 16 16 11 16 3 4 17 18 5 19 20 6 21 22 8 23 24 7 25 26 9 27 28 9 10 29 11 12 13 14 30 15 31 15 32 33 34 35 36 1.3802 1.4474 1.5368 1.5367 1.1064 1.1078 1.5363 1.108 1.1077 1.5358 1.1086 1.1072 1.5066 1.1103 1.111 1.5387 1.1079 1.107 1.4985 1.1081 1.1113 1.3432 1.4809 1.0886 1.4199 1.3972 1.3988 1.4021 1.0909 1.4001 1.0841 1.3939 1.0868 1.0894 1.0937 1.0978 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 11 3 3 3 4 4 17 2 2 2 5 5 19 2 2 2 6 6 21 3 3 3 8 8 23 4 4 4 7 7 25 6 6 6 9 9 27 5 5 9 7 7 8 8 8 11 1 1 10 10 10 14 11 11 15 12 12 15 13 13 14 1 1 1 34 34 35 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 16 4 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 9 27 28 27 28 28 9 10 10 8 29 29 11 12 12 10 13 13 14 30 30 15 31 31 15 32 32 14 33 33 34 35 36 35 36 36 117.9023 113.6677 109.7788 108.4959 110.2124 108.9756 105.3582 114.0465 108.7751 109.954 108.5831 109.481 105.6502 114.3676 109.6661 109.2892 109.0349 108.5401 105.5684 112.4636 109.9941 109.5861 109.6848 109.7371 105.1153 114.2107 108.5932 109.7279 109.1745 108.8131 106.0002 112.0521 109.3693 109.351 109.9882 110.2789 105.5935 123.6152 116.0517 120.3297 123.6449 115.1087 121.2376 122.0303 120.2579 117.7117 113.6709 124.5738 121.7548 121.16 119.1828 119.6571 118.8429 121.4561 119.7009 119.9793 119.7308 120.2898 120.5499 119.3545 120.0956 110.4426 101.6682 110.3852 110.8884 111.9652 111.0439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 16 16 11 11 11 4 4 4 17 17 17 18 18 18 3 3 3 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 23 23 24 24 4 4 4 25 25 25 26 26 26 6 6 27 27 28 28 5 5 10 10 5 5 9 9 8 8 12 12 8 8 11 11 1 1 10 10 10 10 30 30 11 11 31 31 12 12 32 32 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 11 11 16 16 16 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 10 13 34 35 36 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 8 23 24 8 23 24 8 23 24 7 25 26 7 25 26 7 25 26 9 10 9 10 9 10 9 27 28 9 27 28 9 27 28 8 29 8 29 8 29 7 29 7 29 11 12 11 12 1 13 1 13 14 30 14 30 15 31 15 31 15 32 15 32 14 33 14 33 13 33 13 33 177.2713 -2.9872 -60.8266 -178.5704 63.5316 -75.8546 162.7958 47.5474 48.097 -73.2527 171.499 162.7474 41.3977 -73.8506 105.0598 -17.7662 -133.0464 -18.6564 -141.4824 103.2374 -133.8101 103.3639 -11.9163 78.5682 -44.0015 -159.0884 -159.9758 77.4545 -37.6324 -45.0896 -167.6593 77.2538 -56.4749 -178.5625 65.9961 66.6926 -55.395 -170.8365 -178.7779 59.1345 -56.307 -84.4951 94.8293 38.2487 -142.4269 153.2468 -27.4288 -48.647 -170.8787 73.9414 73.1215 -49.1102 -164.2901 -171.6158 66.1526 -49.0274 91.2212 -87.7095 -146.9006 34.1686 -30.8388 150.2304 1.5776 -179.5548 -177.7192 1.1485 60.7091 -119.1753 -119.9427 60.1728 -0.5542 179.6961 179.333 -0.4167 -179.9389 0.1445 0.1717 -179.7448 -179.3638 0.5827 0.3578 -179.6957 0.1237 -179.9344 -179.9602 -0.0183 -0.0488 179.9205 -179.9963 -0.027 -0.1885 179.8424 179.8699 -0.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8659 LenP2D= 28776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.28D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00283 0.00430 0.00614 0.01024 0.01068 0.01167 0.01373 0.01491 0.01693 0.01741 0.01951 0.01978 0.02081 0.02094 0.02096 0.02110 0.02124 0.02137 0.02699 0.02835 0.02999 0.03261 0.03871 0.04225 0.04534 0.04614 0.04925 0.05044 0.05261 0.05890 0.06688 0.07187 0.07944 0.08621 0.08818 0.08916 0.09000 0.09367 0.09553 0.09861 0.09991 0.10607 0.12589 0.12750 0.12871 0.15083 0.15145 0.15299 0.15953 0.15998 0.16000 0.16002 0.16024 0.16055 0.16539 0.19724 0.21635 0.22028 0.22600 0.23172 0.24103 0.25015 0.25243 0.27493 0.28088 0.28217 0.28720 0.28819 0.29361 0.31433 0.32029 0.32419 0.32540 0.32707 0.32751 0.32812 0.32813 0.32831 0.32848 0.32893 0.32911 0.32939 0.33176 0.33398 0.33941 0.34399 0.34568 0.34738 0.34910 0.35124 0.35397 0.35583 0.36174 0.39411 0.41994 0.43246 0.44971 0.45756 0.46324 0.47743 0.51827 0.55189 RFO step: Lambda=-6.67978488D-07. 1 2 0.00102008 0.00000077 0.00000076 0.00000065 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.66133 2.76553 2.93657 2.94413 2.09788 2.09517 2.94593 2.09749 2.09605 2.93036 2.09286 2.09475 2.89154 2.09356 2.08438 2.94839 2.09623 2.09663 2.85700 2.09271 2.09145 2.58453 2.83151 2.07847 2.70549 2.68123 2.67460 2.67166 2.07079 2.67178 2.06750 2.66473 2.06931 2.07070 2.09261 2.07887 2.09326 2.05662 2.02696 1.90780 1.86577 1.91614 1.89282 1.84508 2.04236 1.88115 1.90158 1.87200 1.90324 1.85448 2.02073 1.89815 1.90680 1.90727 1.87191 1.85165 1.99667 1.89277 1.89130 1.92704 1.89740 1.85297 2.00594 1.89296 1.90921 1.90514 1.88580 1.85939 1.96584 1.89196 1.89536 1.92337 1.92198 1.86206 2.13811 2.05969 2.08321 2.17535 2.03943 2.06753 2.14291 2.09568 2.04457 2.02070 2.14721 2.11480 2.13362 2.05592 2.09349 2.09416 2.10597 2.08299 2.08372 2.09692 2.10247 2.09539 2.08523 2.10256 1.94216 1.83299 1.94754 1.91439 1.91120 1.91411 3.09101 -0.01777 -1.04671 -3.11682 1.09379 -1.24322 2.93018 0.92492 0.93588 -1.17391 3.10402 2.92520 0.81541 -1.18984 1.74751 -0.40711 -2.42090 -0.42732 -2.58193 1.68746 -2.43540 1.69317 -0.32063 1.30366 -0.85554 -2.85980 -2.86494 1.25905 -0.74521 -0.86364 -3.02284 1.25609 -0.92418 -3.06145 1.20028 1.22565 -0.91162 -2.93308 -3.05759 1.08833 -0.93313 -1.43471 1.63566 0.70600 -2.50681 2.73209 -0.48072 -0.89439 -3.02733 1.23919 1.23631 -0.89663 -2.91329 -3.03150 1.11874 -0.89792 1.59736 -1.49873 -2.57069 0.61640 -0.52114 2.66595 0.04005 3.13547 -3.02939 0.06602 0.95966 -2.19012 -2.25085 0.88256 0.03751 -3.13623 -3.09612 0.01332 -3.13827 0.02204 -0.00441 -3.12729 3.09686 -0.03196 -0.01020 -3.13902 -0.00764 -3.13601 3.11484 -0.01352 -0.00230 3.13962 3.12669 -0.01458 0.01103 -3.13089 3.13935 -0.00257 0.00012 0.00007 0.00003 -0.00003 0.00004 0.00000 -0.00002 -0.00002 0.00008 0.00002 0.00005 0.00001 0.00008 0.00005 -0.00002 -0.00007 0.00003 0.00003 0.00007 0.00003 0.00006 -0.00004 0.00000 0.00006 0.00005 0.00008 0.00020 0.00007 0.00003 0.00009 -0.00001 0.00006 0.00004 0.00004 0.00005 0.00002 0.00005 0.00032 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00004 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00002 -0.00005 -0.00001 0.00000 -0.00007 0.00010 -0.00004 0.00003 -0.00005 0.00002 -0.00001 -0.00001 0.00002 -0.00009 0.00016 -0.00007 0.00003 -0.00001 -0.00002 0.00005 -0.00001 -0.00004 0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00003 0.00002 0.00000 -0.00004 0.00001 -0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00004 0.00003 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00004 0.00003 0.00004 0.00000 0.00000 0.00002 0.00001 0.00003 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00006 0.00006 -0.00005 -0.00002 -0.00003 0.00000 -0.00006 0.00001 -0.00004 -0.00004 -0.00003 -0.00001 -0.00002 -0.00004 0.00000 -0.00005 -0.00001 -0.00002 -0.00004 0.00000 -0.00004 0.00000 -0.00007 -0.00006 0.00005 -0.00005 -0.00004 -0.00010 -0.00003 -0.00006 -0.00008 -0.00008 -0.00004 -0.00004 -0.00008 0.00001 -0.00008 0.00044 0.00001 0.00001 -0.00003 0.00007 -0.00004 -0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00004 -0.00001 -0.00003 0.00002 -0.00005 -0.00002 -0.00002 0.00000 0.00000 0.00012 -0.00008 0.00004 0.00001 -0.00005 -0.00002 0.00004 -0.00003 -0.00003 0.00001 -0.00002 0.00008 0.00003 -0.00007 0.00007 0.00001 -0.00007 0.00007 -0.00011 0.00005 0.00010 -0.00013 0.00003 -0.00002 0.00008 -0.00005 -0.00002 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-0.00004 0.00027 0.00008 0.00018 0.00006 0.00012 0.00020 -0.00003 -0.00028 0.00012 0.00011 0.00021 0.00010 0.00023 -0.00006 -0.00007 0.00018 0.00001 0.00031 0.00038 0.00023 0.00008 0.00025 0.00004 0.00019 0.00014 0.00012 0.00017 0.00004 0.00017 0.00057 -0.00009 0.00039 -0.00018 -0.00019 0.00019 -0.00013 0.00078 -0.00003 -0.00031 0.00016 -0.00029 -0.00040 -0.00003 -0.00008 0.00020 0.00017 -0.00018 -0.00009 -0.00021 0.00067 -0.00026 -0.00001 0.00017 -0.00037 -0.00021 0.00000 0.00014 0.00022 0.00004 -0.00018 0.00040 0.00013 0.00015 -0.00052 -0.00004 -0.00013 -0.00058 0.00045 0.00007 -0.00007 -0.00027 0.00035 -0.00009 0.00019 -0.00010 -0.00033 0.00034 -0.00004 0.00014 -0.00007 -0.00007 0.00018 -0.00014 -0.00003 0.00001 0.00008 -0.00009 -0.00019 0.00028 -0.00009 0.00028 -0.00006 0.00004 -0.00025 0.00015 -0.00019 -0.00080 0.00010 -0.00048 -0.00029 -0.00005 -0.00005 -0.00076 -0.00011 -0.00004 -0.00076 -0.00011 -0.00009 -0.00081 -0.00016 -0.00096 -0.00110 -0.00106 -0.00126 -0.00140 -0.00136 -0.00111 -0.00125 -0.00121 0.00072 0.00037 0.00060 0.00133 0.00098 0.00120 0.00080 0.00045 0.00067 0.00014 0.00000 0.00014 0.00015 0.00001 0.00015 0.00004 -0.00010 0.00004 0.00082 -0.00012 0.00154 0.00060 0.00118 0.00024 -0.00030 0.00001 0.00002 -0.00028 0.00003 0.00004 -0.00036 -0.00005 -0.00004 0.00127 0.00122 0.00134 0.00128 0.00083 0.00078 -0.00106 -0.00102 -0.00012 -0.00008 -0.00062 -0.00118 -0.00155 -0.00211 0.00007 -0.00080 0.00061 -0.00026 0.00041 0.00031 -0.00012 -0.00021 -0.00046 -0.00047 0.00049 0.00048 0.00025 -0.00003 0.00035 0.00007 -0.00035 0.00016 -0.00034 0.00017 -0.00001 -0.00053 0.00027 -0.00024 0.00013 0.00008 0.00007 -0.00023 0.00008 0.00005 -0.00010 -0.00003 0.00023 0.00004 0.00015 0.00006 0.00010 0.00016 -0.00003 -0.00033 0.00011 0.00009 0.00016 0.00010 0.00019 -0.00006 -0.00014 0.00012 0.00006 0.00026 0.00034 0.00013 0.00006 0.00019 -0.00003 0.00011 0.00010 0.00008 0.00009 0.00004 0.00009 0.00101 -0.00008 0.00040 -0.00021 -0.00012 0.00015 -0.00015 0.00080 -0.00004 -0.00032 0.00016 -0.00029 -0.00041 -0.00001 -0.00004 0.00019 0.00015 -0.00016 -0.00013 -0.00023 0.00065 -0.00027 -0.00002 0.00028 -0.00045 -0.00017 0.00001 0.00009 0.00019 0.00008 -0.00021 0.00037 0.00013 0.00013 -0.00044 -0.00001 -0.00021 -0.00051 0.00046 -0.00001 0.00000 -0.00038 0.00039 0.00001 0.00006 -0.00007 -0.00035 0.00042 -0.00009 0.00012 -0.00002 -0.00010 0.00016 -0.00007 -0.00009 0.00002 0.00007 -0.00008 -0.00014 0.00026 -0.00012 0.00024 0.00005 0.00003 -0.00029 0.00018 -0.00023 -0.00081 0.00007 -0.00043 -0.00024 -0.00001 -0.00015 -0.00088 -0.00022 -0.00004 -0.00077 -0.00010 -0.00013 -0.00086 -0.00020 -0.00094 -0.00110 -0.00102 -0.00132 -0.00147 -0.00139 -0.00116 -0.00131 -0.00123 0.00067 0.00035 0.00068 0.00128 0.00096 0.00129 0.00075 0.00043 0.00076 0.00022 0.00008 0.00028 0.00028 0.00014 0.00034 0.00011 -0.00003 0.00017 0.00099 0.00013 0.00167 0.00081 0.00128 0.00042 -0.00026 -0.00004 0.00006 -0.00022 0.00000 0.00011 -0.00032 -0.00010 0.00000 0.00127 0.00104 0.00138 0.00115 0.00086 0.00063 -0.00118 -0.00097 -0.00032 -0.00011 0.00006 -0.00070 -0.00079 -0.00156 0.00008 -0.00078 0.00082 -0.00004 0.00042 0.00043 -0.00030 -0.00029 -0.00056 -0.00056 0.00038 0.00038 0.00028 0.00003 0.00027 0.00002 -0.00040 0.00017 -0.00040 0.00017 0.00007 -0.00050 0.00032 -0.00025 2.66146 2.76561 2.93664 2.94390 2.09797 2.09522 2.94583 2.09747 2.09628 2.93041 2.09301 2.09480 2.89164 2.09372 2.08436 2.94806 2.09634 2.09672 2.85716 2.09281 2.09164 2.58446 2.83137 2.07859 2.70555 2.68149 2.67494 2.67179 2.07085 2.67196 2.06746 2.66484 2.06941 2.07078 2.09270 2.07892 2.09335 2.05762 2.02688 1.90820 1.86556 1.91602 1.89297 1.84493 2.04316 1.88111 1.90125 1.87217 1.90295 1.85407 2.02072 1.89811 1.90699 1.90741 1.87174 1.85152 1.99644 1.89342 1.89104 1.92703 1.89768 1.85252 2.00577 1.89297 1.90930 1.90533 1.88588 1.85918 1.96621 1.89210 1.89549 1.92293 1.92198 1.86185 2.13761 2.06015 2.08321 2.17535 2.03905 2.06793 2.14292 2.09573 2.04450 2.02034 2.14763 2.11471 2.13374 2.05590 2.09339 2.09432 2.10590 2.08290 2.08374 2.09699 2.10239 2.09525 2.08549 2.10244 1.94239 1.83303 1.94757 1.91410 1.91137 1.91389 3.09020 -0.01769 -1.04714 -3.11706 1.09378 -1.24337 2.92930 0.92471 0.93584 -1.17468 3.10392 2.92507 0.81455 -1.19004 1.74656 -0.40820 -2.42192 -0.42864 -2.58341 1.68606 -2.43656 1.69186 -0.32186 1.30432 -0.85520 -2.85912 -2.86365 1.26001 -0.74391 -0.86290 -3.02241 1.25685 -0.92395 -3.06136 1.20056 1.22593 -0.91148 -2.93274 -3.05748 1.08830 -0.93296 -1.43373 1.63579 0.70767 -2.50600 2.73337 -0.48030 -0.89465 -3.02737 1.23926 1.23609 -0.89663 -2.91319 -3.03182 1.11864 -0.89792 1.59863 -1.49769 -2.56931 0.61755 -0.52029 2.66658 0.03888 3.13450 -3.02972 0.06591 0.95972 -2.19083 -2.25164 0.88100 0.03759 -3.13701 -3.09530 0.01329 -3.13785 0.02248 -0.00471 -3.12757 3.09630 -0.03252 -0.00982 -3.13864 -0.00736 -3.13597 3.11511 -0.01350 -0.00270 3.13978 3.12629 -0.01441 0.01110 -3.13138 3.13968 -0.00281 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000318 0.000042 0.004529 0.001020 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.542527e-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 R37 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 16 16 16 11 16 3 4 17 18 5 19 20 6 21 22 8 23 24 7 25 26 9 27 28 9 10 29 11 12 13 14 30 15 31 15 32 33 34 35 36 1.4083 1.4635 1.554 1.558 1.1102 1.1087 1.5589 1.1099 1.1092 1.5507 1.1075 1.1085 1.5301 1.1079 1.103 1.5602 1.1093 1.1095 1.5119 1.1074 1.1067 1.3677 1.4984 1.0999 1.4317 1.4188 1.4153 1.4138 1.0958 1.4138 1.0941 1.4101 1.095 1.0958 1.1074 1.1001 1.1077 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 11 3 3 3 4 4 17 2 2 2 5 5 19 2 2 2 6 6 21 3 3 3 8 8 23 4 4 4 7 7 25 6 6 6 9 9 27 5 5 9 7 7 8 8 8 11 1 1 10 10 10 14 11 11 15 12 12 15 13 13 14 1 1 1 34 34 35 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 16 4 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 8 23 24 23 24 24 7 25 26 25 26 26 9 27 28 27 28 28 9 10 10 8 29 29 11 12 12 10 13 13 14 30 30 15 31 31 15 32 32 14 33 33 34 35 36 35 36 36 117.8354 116.1364 109.3091 106.9006 109.7866 108.4507 105.7154 117.0189 107.7819 108.9524 107.2579 109.0476 106.2539 115.7795 108.7557 109.2516 109.2783 107.2523 106.0917 114.4005 108.4477 108.3638 110.4113 108.7128 106.1675 114.9317 108.4584 109.3897 109.1562 108.0482 106.5353 112.6343 108.4015 108.5959 110.2009 110.1216 106.6879 122.5047 118.0117 119.3594 124.6386 116.8509 118.4609 122.7799 120.0733 117.1451 115.7774 123.0261 121.1694 122.2476 117.7954 119.9483 119.9864 120.663 119.3467 119.3882 120.1446 120.4628 120.0572 119.4751 120.4677 111.2775 105.0225 111.5856 109.6865 109.5035 109.6707 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 16 16 11 11 11 4 4 4 17 17 17 18 18 18 3 3 3 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 23 23 24 24 4 4 4 25 25 25 26 26 26 6 6 27 27 28 28 5 5 10 10 5 5 9 9 8 8 12 12 8 8 11 11 1 1 10 10 10 10 30 30 11 11 31 31 12 12 32 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 11 11 16 16 16 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 10 13 34 35 36 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 8 23 24 8 23 24 8 23 24 7 25 26 7 25 26 7 25 26 9 10 9 10 9 10 9 27 28 9 27 28 9 27 28 8 29 8 29 8 29 7 29 7 29 11 12 11 12 1 13 1 13 14 30 14 30 15 31 15 31 15 32 15 32 14 33 14 33 13 33 13 177.1021 -1.0179 -59.9723 -178.5807 62.6695 -71.231 167.8868 52.9942 53.622 -67.2602 177.8472 167.6018 46.7196 -68.173 100.1247 -23.3255 -138.7074 -24.4837 -147.9339 96.6842 -139.5383 97.0114 -18.3705 74.694 -49.019 -163.8544 -164.1488 72.1383 -42.6972 -49.483 -173.1959 71.9686 -52.9516 -175.408 68.771 70.2246 -52.2318 -168.0528 -175.187 62.3566 -53.4644 -82.2031 93.7164 40.4507 -143.6299 156.5374 -27.5432 -51.2446 -173.4534 71.0005 70.8355 -51.3734 -166.9195 -173.6922 64.099 -51.4472 91.5217 -85.8712 -147.29 35.3172 -29.8593 152.7479 2.295 179.6491 -173.5715 3.7826 54.9843 -125.4849 -128.964 50.5669 2.1493 -179.6929 -177.3945 0.7634 -179.8096 1.263 -0.2529 -179.1803 177.437 -1.8311 -0.5844 -179.8525 -0.438 -179.6799 178.467 -0.7749 -0.1317 179.8869 179.1461 -0.8354 0.6322 -179.3866 179.8716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13228 0.85938 0.94167 0.89928 1.14219 1.05390 1.25622 0.32061 0.23750 0.42394 1.17429 0.81423 0.72525 0.62211 0.87397 0.90946 0.87792 0.12391 0.15631 0.09497 1.17430 0.81418 0.72589 0.62111 0.86128 0.89232 0.90139 0.05721 0.16360 0.20390 1.17429 0.81422 0.72513 0.62162 0.92353 0.88094 0.85696 0.17784 0.16832 0.05784 1.17424 0.81411 0.72075 0.69887 0.91957 0.88816 0.87686 0.19005 0.14196 0.17585 1.17433 0.81422 0.72829 0.60288 0.88081 0.87385 0.89523 0.16246 0.11241 0.17357 1.17425 0.81419 0.72351 0.64730 0.86741 0.88810 0.92576 0.08635 0.14785 0.19101 1.17436 0.81383 0.75588 0.37305 0.87315 0.80510 0.92141 -0.07184 0.13492 -0.20804 1.17438 0.81398 0.74805 0.53692 0.87728 0.79785 0.93776 0.09767 0.22152 0.17075 1.17429 0.81379 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-4.1869 -7.8311 -24.1185 -16.2766 -13.5465 -4.1079 -4.6654 -0.8844 -11.0046 -3569.9041 -962.3442 -754.2233 66.9134 -13.0774 51.3114 -59.3823 -23.6553 -108.2666 -730.5955 -765.4578 -288.6219 -7.9178 -16.1654 26.3592 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:16,4,6,2,7,3,14,15,9,5,12,13,8,10,11,1/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:36OCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s5;s7s8;s8;s1s10;s10;s11;s12;s13s14;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.636398 0.000000 4.349491 1.553966 0.000000 6.079469 1.557967 2.641031 0.000000 3.014431 2.654439 1.558919 3.365767 0.000000 6.214279 2.633111 3.617907 1.550680 3.757134 0.000000 5.080293 3.147514 3.574113 2.622716 3.050037 1.560221 0.000000 2.855769 3.351454 2.596612 3.352899 1.530137 3.431664 2.550848 0.000000 3.950647 3.534620 3.371111 3.046955 2.541846 2.556479 1.511857 1.367673 0.000000 2.405559 4.514887 3.505840 4.435683 2.596149 4.677007 3.905434 1.498371 2.474897 0.000000 1.408317 5.556126 4.309739 5.726765 3.218785 5.969154 5.026867 2.572489 3.652636 1.431682 0.000000 3.693961 5.025719 4.224214 4.596048 3.719055 4.930873 4.487133 2.527631 3.059924 1.418848 2.432370 0.000000 2.481782 6.754252 5.476871 6.839524 4.558686 7.156262 6.299560 3.867565 4.850965 2.480000 1.415335 2.812081 0.000000 4.233872 6.328458 5.416967 5.924173 4.932329 6.312889 5.875929 3.842140 4.420675 2.480438 2.827502 1.413783 2.446325 0.000000 3.759284 7.083607 5.946172 6.920794 5.267718 7.300201 6.655132 4.360975 5.159206 2.862988 2.449972 2.437995 1.413844 1.410114 0.000000 1.463456 6.975460 5.620233 7.516916 4.342448 7.652643 6.465340 4.318308 5.372279 3.746540 2.459628 4.890158 2.865141 5.119924 4.277840 0.000000 5.851000 1.110152 2.188179 2.197882 2.865890 2.681164 2.991166 3.705360 3.737968 5.052349 6.001818 5.747470 7.301910 7.097584 7.775693 7.139733 0.000000 6.483052 1.108717 2.155414 2.179423 3.551249 3.458886 4.204999 4.347052 4.600386 5.371561 6.371307 5.768512 7.487456 6.985543 7.754176 7.767280 1.768746 0.000000 4.675949 2.168015 1.109946 3.551973 2.165383 4.551823 4.489967 3.501299 4.375576 4.303582 4.845620 5.114242 5.968327 6.197591 6.562052 5.764966 2.542910 2.369063 0.000000 4.461508 2.182820 1.109183 2.837802 2.188408 4.026817 4.132861 2.767780 3.636078 3.247621 4.103747 3.664403 5.069452 4.728479 5.332530 5.721626 3.098249 2.529899 1.775230 0.000000 5.674259 2.182515 2.666805 1.107492 3.300014 2.182922 2.952850 2.972071 2.819581 3.742793 5.093415 3.660714 6.069092 4.927323 5.997885 7.115461 3.048133 2.757746 3.691453 2.458650 0.000000 7.153312 2.189715 3.469420 1.108492 4.410276 2.157072 3.541806 4.439201 4.083313 5.434523 6.746260 5.429043 7.793261 6.683580 7.763788 8.585040 2.779832 2.298887 4.233437 3.550423 1.770830 0.000000 3.465181 2.820136 2.179591 3.626260 1.107865 3.699204 2.805546 2.179702 2.759715 3.450431 3.976036 4.632730 5.373521 5.882546 6.184995 4.680621 2.582799 3.762964 2.560626 3.090552 3.857074 4.651224 0.000000 2.333723 3.552583 2.174927 4.387820 1.103008 4.855726 4.077832 2.154273 3.389899 2.662127 2.777120 3.909377 4.043635 4.902042 4.949523 3.495035 3.775389 4.292750 2.363640 2.580954 4.214973 5.396942 1.767627 0.000000 6.767707 3.559746 4.475480 2.173557 4.583141 1.109277 2.191035 3.947798 2.892315 4.975949 6.342702 4.951278 7.407723 6.251509 7.366854 8.215699 3.753763 4.285269 5.477330 4.682411 2.448335 2.483952 4.643842 5.651369 0.000000 7.010917 2.956766 4.192088 2.185847 4.420733 1.109487 2.176664 4.341717 3.487889 5.680851 6.911556 6.022171 8.154005 7.412050 8.368806 8.413404 2.659527 3.620633 4.963669 4.758087 3.090075 2.439127 4.135699 5.517671 1.778202 0.000000 5.677455 4.192357 4.671452 3.548069 4.025044 2.179794 1.107414 3.384088 2.160638 4.611383 5.663478 5.136763 6.892263 6.462570 7.233734 6.990606 3.915781 5.216811 5.558955 5.228244 3.883408 4.328456 3.658386 4.985525 2.449014 2.515354 0.000000 4.908215 2.917280 3.277679 2.950563 2.682668 2.181853 1.106747 2.728854 2.159129 4.208871 5.136642 5.050175 6.504041 6.436663 7.057051 6.218757 2.442575 3.970285 3.992261 4.085759 3.471598 3.881818 2.079842 3.665770 3.086268 2.434627 1.776275 0.000000 4.353641 4.477194 4.334940 3.720888 3.530151 3.104922 2.235525 2.124621 1.099878 2.649284 3.823399 2.845511 4.808699 4.069661 4.907552 5.707478 4.753727 5.496397 5.372425 4.415576 3.310574 4.642411 3.820385 4.257366 3.048032 4.074598 2.468974 3.092752 0.000000 4.561660 4.632277 4.152639 3.912868 3.912427 4.250481 4.096196 2.700708 2.849738 2.159627 3.421190 1.095814 3.907743 2.178627 3.432334 5.855060 5.409525 5.337551 5.153720 3.575512 2.910449 4.632419 4.770567 4.363405 4.117442 5.358140 4.739063 4.815632 2.561839 0.000000 2.751523 7.611567 6.253818 7.817964 5.277536 8.125410 7.185217 4.755814 5.775572 3.472664 2.186224 3.906092 1.094072 3.432599 2.170748 2.534278 8.100552 8.327079 6.611837 5.902861 7.091442 8.789993 6.011635 4.597461 8.426485 9.089046 7.748701 7.293909 5.766538 5.001787 0.000000 5.328565 6.912657 6.141995 6.337611 5.828313 6.757700 6.505014 4.707485 5.116158 3.465806 3.922500 2.180088 3.441743 1.095032 2.180181 6.192063 7.752906 7.492769 6.956958 5.358463 5.275404 6.964456 6.790176 5.882055 6.543379 7.866018 7.051270 7.173412 4.642859 2.510777 4.339694 0.000000 4.649553 8.118510 6.963740 7.941332 6.332324 8.348747 7.731415 5.456724 6.231035 3.958709 3.439373 3.436444 2.173534 2.180843 1.095767 4.919367 8.840622 8.741830 7.532380 6.292642 6.982239 8.741807 7.255617 5.953954 8.365028 9.427339 8.282606 8.150484 5.916178 4.345524 2.489245 2.520884 0.000000 2.131693 7.764685 6.472406 8.142568 5.133963 8.151784 6.897257 4.826123 5.722352 4.094618 2.773904 5.080606 2.839214 5.128723 4.168970 1.107360 7.939025 8.612436 6.729065 6.522909 7.680097 9.220701 5.461849 4.407308 8.605932 8.952471 7.294958 6.767058 5.863090 6.084615 2.334820 6.151979 4.679225 0.000000 2.046091 7.105519 5.809643 7.782673 4.486081 7.840459 6.582578 4.702985 5.690472 4.450396 3.333938 5.718779 3.938091 6.103776 5.346654 1.100092 7.108115 7.899822 5.832487 6.099807 7.529013 8.860150 4.579921 3.636262 8.500106 8.485931 7.063729 6.170476 6.144149 6.606043 3.628100 7.189802 6.016798 1.804773 0.000000 2.135759 7.272397 5.808403 7.901569 4.744562 8.232011 7.176173 4.861261 6.048270 4.140834 2.797787 5.149979 2.866635 5.203780 4.225312 1.107703 7.536783 7.947711 5.829486 5.775397 7.438652 8.923426 5.223287 3.768527 8.808489 9.017944 7.805354 6.926095 6.411138 6.154168 2.329428 6.233841 4.730431 1.808952 1.804879 0.000000 0.8773397 0.3245161 0.2850518 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= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8623 LenP2D= 28532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.67D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 197 197 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -657.552298320637 -657.646052759498 -0.093754438861 -657.862283962997 -0.216231203499 -657.864780978473 -0.002497015476 -657.877628905301 -0.012847926828 -657.878650134787 -0.001021229486 -657.878707456220 -0.000057321433 -657.878722281877 -0.000014825657 -657.878642104612 0.000080177265 -657.878642285056 -0.000000180444 -657.878642617524 -0.000000332469 -657.878642719888 -0.000000102364 -657.878642743927 -0.000000024038 -657.878642744806 -0.000000000879 -657.878642745017 -0.000000000211 -657.878642745032 -0.000000000014 -657.878642745023 0.000000000009 -657.878642745 17 6.550617239431e+02 -3.740976788028e+03 1.322455526977e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.72838717e-01 -3.01101749e-01 -2.73232404e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004630345 -0.008892908 -0.000674787 0.003735706 0.004774813 -0.007064228 0.001475588 -0.000185821 -0.011146535 0.004426287 0.006904235 0.004995874 -0.005552419 -0.011278556 -0.008880583 0.008739916 0.004041681 0.006354896 0.002054427 -0.012420759 0.000142001 -0.016340748 -0.002204657 -0.008246604 0.010312777 -0.007165247 0.013113342 0.002098281 0.001973369 0.001955833 0.008451722 0.003515096 -0.000590168 0.002861296 0.006776029 0.005014410 -0.003216379 -0.002255706 -0.001672486 0.000653175 0.009517119 0.004916506 -0.010213497 0.005285651 0.000871318 0.011638019 -0.007045183 -0.001596748 0.000019513 -0.001678009 -0.000546495 -0.000473460 0.000586116 -0.000739298 -0.000053303 -0.001161960 -0.001054149 0.000410822 0.000856323 0.000232841 0.001014302 -0.000620280 -0.000893841 0.001278816 -0.000283024 0.001831903 0.001119780 0.002029545 -0.002576810 0.003263846 0.002215466 0.003718267 -0.000139504 0.000577033 0.001216950 0.001474602 -0.000695380 -0.000559743 0.000783313 0.000921476 0.000284011 0.000200931 0.002267692 0.001447448 -0.006027499 0.003995160 0.004352509 0.003362573 0.000628260 0.000472161 -0.005455009 -0.003475619 -0.002060758 -0.000761676 0.005502471 0.002072179 -0.003980845 0.002187686 0.000226402 -0.007856998 -0.002238777 0.003827845 -0.006656736 -0.004318464 -0.002632415 -0.007277964 0.001365128 -0.006111048 0.016340748 0.005029938 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -657.887062426706 -657.887083773905 -0.000021347198 -657.887082866391 0.000000907513 -657.887084045952 -0.000001179561 -657.887084076071 -0.000000030119 -657.887084079420 -0.000000003349 -657.887084080311 -0.000000000891 -657.887084080377 -0.000000000065 -657.887084080346 0.000000000030 -657.887084080 9 6.543402583174e+02 -3.707597430169e+03 1.306201680885e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788597 -9.959183 -9.949438 -9.906470 -9.902531 -9.901419 -9.897804 -9.895193 -9.894951 -9.884771 -9.884070 -9.881561 -9.881421 -9.880242 -9.878521 -9.877834 -0.963983 -0.772684 -0.736961 -0.701708 -0.684641 -0.676262 -0.662307 -0.629206 -0.598533 -0.591700 -0.543814 -0.531231 -0.511955 -0.494914 -0.474974 -0.451278 -0.428753 -0.421117 -0.411317 -0.406111 -0.397658 -0.390739 -0.381989 -0.370948 -0.363388 -0.361771 -0.348875 -0.331037 -0.328225 -0.321820 -0.306413 -0.303991 -0.297707 -0.290288 -0.283017 -0.274824 -0.271687 -0.263020 -0.255365 -0.250527 -0.225577 -0.197915 -0.179450 -0.041057 -0.022721 0.007286 0.044441 0.090708 0.096024 0.100295 0.103559 0.106952 0.113740 0.119927 0.124302 0.135152 0.138824 0.143971 0.149363 0.151677 0.156004 0.163831 0.167481 0.172309 0.178063 0.180299 0.188727 0.192402 0.203042 0.204250 0.211220 0.218899 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22.771619 22.793933 41.567639 29.116313 15.955612 15.958250 15.953753 15.955851 15.954400 15.954567 15.955268 15.955750 15.958952 15.957448 15.955190 15.958731 15.958765 15.958492 15.956755 2.533052 1.528988 1.380819 1.455234 1.399185 1.664531 1.567328 1.622814 1.494030 1.435971 1.466053 1.517331 1.405445 1.318716 1.312315 1.392435 1.148069 1.361818 1.156618 1.119121 0.993254 1.197421 1.100848 1.133991 1.327278 1.060973 1.087927 1.285720 1.165755 1.283908 1.292619 1.423768 1.191244 1.293152 1.287446 1.607669 1.615068 1.233279 1.338680 1.375553 1.189879 1.463626 1.477101 1.425858 1.546154 1.502069 1.880626 1.152026 1.183852 1.143048 1.342720 1.279583 1.196220 1.065097 1.123530 0.979518 1.152470 1.213306 1.152156 1.174877 1.222938 1.232589 1.149468 1.745623 1.218833 1.305584 1.241343 1.590810 1.287535 1.489851 1.311846 1.389888 1.312224 1.289850 1.289007 1.179738 1.278078 1.318380 1.188740 1.377969 1.212956 1.622408 1.382123 1.811956 1.406768 1.294099 1.326958 1.610223 1.340419 1.482972 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23 24 25 26 27 28 29 30 31 32 33 34 35 36 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.266961 -0.372422 -0.415203 -0.400691 -0.600414 -0.418045 -0.465734 0.428172 -0.376171 0.179765 0.172449 -0.393566 -0.382040 -0.263487 -0.236605 -0.541885 0.191186 0.198778 0.204287 0.215250 0.209144 0.200545 0.192084 0.252118 0.199653 0.206240 0.200723 0.202413 0.247714 0.247673 0.242998 0.227944 0.225598 0.225087 0.243093 0.220308 0.00000 -9.90142 -9.89780 -9.89519 -9.89495 -9.88477 -9.88407 -9.88156 -9.88142 -9.88024 -9.87852 -9.87783 -0.96398 -0.77268 -0.73696 -0.70171 -0.68464 -0.67626 -0.66231 -0.62921 -0.59853 -0.59170 -0.54381 -0.53123 -0.51195 -0.49491 -0.47497 -0.45128 -0.42875 -0.42112 -0.41132 -0.40611 -0.39766 -0.39074 -0.38199 -0.37095 -0.36339 -0.36177 -0.34888 -0.33104 -0.32823 -0.32182 -0.30641 -0.30399 -0.29771 -0.29029 -0.28302 -0.27482 -0.27169 -0.26302 -0.25536 -0.25053 -0.22558 -0.19792 -0.17945 -0.04106 -0.02272 0.00729 0.04444 0.09071 0.09602 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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 -18.78860 -9.95918 -9.94944 -9.90647 -9.90253 -9.90142 -9.89780 -9.89519 -9.89495 -9.88477 -9.88407 -9.88156 -9.88142 -9.88024 -9.87852 -9.87783 -0.96398 -0.77268 -0.73696 -0.70171 -0.68464 -0.67626 -0.66231 -0.62921 -0.59853 -0.59170 -0.54381 -0.53123 -0.51195 -0.49491 -0.47497 -0.45128 -0.42875 -0.42112 -0.41132 -0.40611 -0.39766 -0.39074 -0.38199 -0.37095 -0.36339 -0.36177 -0.34888 -0.33104 -0.32823 -0.32182 -0.30641 -0.30399 -0.29771 -0.29029 -0.28302 -0.27482 -0.27169 -0.26302 -0.25536 -0.25053 -0.22558 -0.19792 -0.17945 -0.04106 -0.02272 0.00729 0.04444 0.09071 0.09602 0.10029 0.10356 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6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13233 0.85936 0.94334 0.90902 1.12596 1.06007 1.24416 0.31665 0.26751 0.41756 1.17433 0.81425 0.72425 0.63349 0.86732 0.90485 0.87282 0.12883 0.14679 0.09614 1.17434 0.81421 0.72552 0.62792 0.85521 0.89246 0.89045 0.07038 0.16978 0.18468 1.17432 0.81424 0.72440 0.63005 0.92137 0.87832 0.84826 0.16682 0.17229 0.06151 1.17426 0.81413 0.72007 0.70407 0.91744 0.88568 0.86952 0.17580 0.15076 0.17373 1.17436 0.81423 0.72773 0.61522 0.87781 0.86938 0.88756 0.16754 0.11081 0.16457 1.17427 0.81421 0.72316 0.65867 0.85911 0.88390 0.92786 0.09824 0.14819 0.17409 1.17441 0.81389 0.75395 0.40608 0.86425 0.79714 0.90839 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charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.275958 -0.363066 -0.404943 -0.391577 -0.585455 -0.409210 -0.461699 0.404588 -0.360082 0.186201 0.169798 -0.383351 -0.368223 -0.259645 -0.239897 -0.540078 0.186348 0.191301 0.198558 0.208885 0.206918 0.195053 0.191373 0.250717 0.197881 0.201673 0.196941 0.204489 0.237478 0.246588 0.235772 0.224775 0.223451 0.222840 0.243690 0.217867 0.00000 -4.64909044e-01 -1.85945068e-01 -3.04858395e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1817 -0.4726 -0.7749 1.4900 -83.7352 -93.4152 -96.1659 3.4126 4.4227 5.0305 7.3702 -2.3097 -5.0605 3.4126 4.4227 5.0305 -75.1645 -0.2299 -11.2510 -24.1904 -15.6458 -17.1644 -4.5986 -2.4809 -2.1292 -13.3543 -3676.2318 -943.3113 -832.6059 53.5739 -2.2881 36.3904 -85.2120 -29.0461 -133.7007 -741.8632 -794.0856 -289.6303 -9.2658 -16.5220 21.1909 0 -657.8870841 5.82E-9 4.915E-5 5.4795677,-1.7172188,-3.7623489,2.537177,3.2881957,3.740077 C01 [X(C15H20O1)] -0.464909 -0.1859451 -0.3048584 @ -0.000027025 0.000002509 0.000011410 0.000023218 0.000060787 0.000004016 0.000005957 -0.000122198 0.000052016 -0.000018266 -0.000053672 -0.000057290 0.000068760 0.000051192 -0.000075563 -0.000044985 -0.000092555 0.000016336 0.000156643 0.000141734 -0.000046336 -0.000110731 -0.000048281 0.000064755 -0.000087567 -0.000005729 -0.000106337 0.000075653 0.000001564 -0.000013027 0.000112254 -0.000060534 -0.000089381 0.000011735 -0.000014010 0.000040712 -0.000072410 0.000081489 0.000040426 0.000004786 0.000027589 0.000032520 -0.000080111 0.000051491 -0.000027702 0.000069658 -0.000064149 -0.000009423 0.000045207 -0.000025654 0.000013284 -0.000000846 -0.000017627 -0.000008959 -0.000009843 0.000046950 0.000012890 -0.000035443 0.000074356 -0.000007593 -0.000032170 0.000034573 0.000010158 0.000012318 0.000001596 0.000032848 -0.000027455 -0.000067206 0.000007263 0.000036508 -0.000006662 -0.000013599 0.000020065 0.000006296 0.000027713 0.000022810 -0.000035227 0.000016985 -0.000046529 -0.000039568 0.000028996 -0.000011388 -0.000045813 -0.000045900 0.000013209 0.000025754 0.000068426 0.000028004 0.000007786 0.000024354 -0.000000318 0.000021089 0.000012018 -0.000000324 0.000041952 0.000020119 -0.000019153 0.000034958 0.000030775 -0.000040743 -0.000033120 0.000018424 -0.000025386 -0.000008907 -0.000021905 -0.000016092 0.000027248 -0.000063431 196.15989999999994 AuxInfo=1/0/N:16,4,6,2,7,3,14,15,9,5,12,13,8,10,11,1/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:36OCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s5;s7s8;s8;s1s10;s10;s11;s12;s13s14;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000284295 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:16,4,6,2,7,3,14,15,9,5,12,13,8,10,11,1/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:36OCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s5;s7s8;s8;s1s10;s10;s11;s12;s13s14;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25097.inp" -scrdir="/scratch/" chk=000284295-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 000284295 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000280 0.000082 0.061981 0.019477 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.124562e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1089.1683591703 200 464 200 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:16,4,6,2,7,3,14,15,9,5,12,13,8,10,11,1/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:36OCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s5;s7s8;s8;s1s10;s10;s11;s12;s13s14;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.636399 0.000000 4.349490 1.553966 0.000000 6.079470 1.557967 2.641032 0.000000 3.014431 2.654440 1.558918 3.365767 0.000000 6.214279 2.633111 3.617907 1.550680 3.757134 0.000000 5.080294 3.147515 3.574113 2.622716 3.050037 1.560221 0.000000 2.855769 3.351455 2.596612 3.352899 1.530137 3.431664 2.550848 0.000000 3.950648 3.534620 3.371111 3.046955 2.541846 2.556478 1.511857 1.367673 0.000000 2.405559 4.514887 3.505840 4.435684 2.596149 4.677007 3.905434 1.498371 2.474897 0.000000 1.408318 5.556126 4.309738 5.726765 3.218785 5.969153 5.026867 2.572489 3.652636 1.431681 0.000000 3.693962 5.025719 4.224214 4.596048 3.719055 4.930872 4.487133 2.527631 3.059924 1.418848 2.432370 0.000000 2.481782 6.754253 5.476871 6.839525 4.558686 7.156262 6.299560 3.867565 4.850966 2.480000 1.415335 2.812082 0.000000 4.233873 6.328458 5.416967 5.924174 4.932329 6.312889 5.875930 3.842141 4.420676 2.480439 2.827502 1.413784 2.446325 0.000000 3.759285 7.083607 5.946172 6.920795 5.267718 7.300201 6.655132 4.360975 5.159207 2.862988 2.449972 2.437995 1.413844 1.410114 0.000000 1.463456 6.975461 5.620233 7.516917 4.342448 7.652643 6.465341 4.318308 5.372279 3.746540 2.459629 4.890159 2.865141 5.119925 4.277841 0.000000 5.850999 1.110152 2.188180 2.197883 2.865890 2.681164 2.991165 3.705360 3.737968 5.052349 6.001818 5.747470 7.301910 7.097584 7.775693 7.139733 0.000000 6.483052 1.108716 2.155414 2.179423 3.551248 3.458885 4.204998 4.347052 4.600385 5.371561 6.371307 5.768512 7.487456 6.985544 7.754176 7.767280 1.768746 0.000000 4.675950 2.168015 1.109946 3.551973 2.165383 4.551823 4.489967 3.501299 4.375576 4.303582 4.845621 5.114243 5.968327 6.197592 6.562052 5.764966 2.542910 2.369063 0.000000 4.461508 2.182820 1.109183 2.837803 2.188408 4.026817 4.132862 2.767781 3.636078 3.247622 4.103747 3.664403 5.069452 4.728479 5.332530 5.721626 3.098249 2.529899 1.775230 0.000000 5.674259 2.182515 2.666805 1.107492 3.300014 2.182922 2.952851 2.972072 2.819581 3.742794 5.093414 3.660714 6.069092 4.927323 5.997885 7.115462 3.048132 2.757746 3.691453 2.458650 0.000000 7.153312 2.189715 3.469421 1.108492 4.410277 2.157072 3.541806 4.439201 4.083312 5.434523 6.746260 5.429043 7.793261 6.683580 7.763788 8.585041 2.779833 2.298887 4.233437 3.550424 1.770830 0.000000 3.465181 2.820136 2.179591 3.626260 1.107865 3.699203 2.805545 2.179701 2.759714 3.450431 3.976037 4.632730 5.373521 5.882546 6.184995 4.680621 2.582799 3.762964 2.560626 3.090552 3.857073 4.651223 0.000000 2.333723 3.552583 2.174927 4.387821 1.103008 4.855726 4.077832 2.154273 3.389899 2.662127 2.777121 3.909377 4.043636 4.902042 4.949523 3.495036 3.775389 4.292750 2.363640 2.580953 4.214973 5.396942 1.767627 0.000000 6.767708 3.559747 4.475481 2.173557 4.583141 1.109278 2.191036 3.947799 2.892315 4.975949 6.342702 4.951279 7.407723 6.251510 7.366854 8.215700 3.753763 4.285269 5.477330 4.682412 2.448335 2.483951 4.643842 5.651369 0.000000 7.010917 2.956766 4.192089 2.185847 4.420733 1.109488 2.176664 4.341717 3.487888 5.680851 6.911556 6.022171 8.154006 7.412051 8.368806 8.413404 2.659527 3.620632 4.963669 4.758087 3.090075 2.439127 4.135698 5.517671 1.778203 0.000000 5.677455 4.192357 4.671452 3.548069 4.025044 2.179794 1.107414 3.384088 2.160638 4.611383 5.663478 5.136763 6.892263 6.462570 7.233734 6.990606 3.915781 5.216811 5.558956 5.228244 3.883408 4.328456 3.658385 4.985525 2.449015 2.515354 0.000000 4.908215 2.917281 3.277679 2.950563 2.682668 2.181854 1.106747 2.728853 2.159128 4.208871 5.136642 5.050175 6.504041 6.436663 7.057051 6.218757 2.442575 3.970285 3.992261 4.085760 3.471599 3.881819 2.079841 3.665770 3.086269 2.434628 1.776275 0.000000 4.353642 4.477194 4.334940 3.720888 3.530151 3.104921 2.235525 2.124620 1.099878 2.649284 3.823399 2.845510 4.808700 4.069662 4.907552 5.707478 4.753727 5.496396 5.372424 4.415576 3.310574 4.642410 3.820384 4.257366 3.048032 4.074597 2.468973 3.092751 0.000000 4.561660 4.632276 4.152638 3.912868 3.912426 4.250481 4.096196 2.700708 2.849738 2.159627 3.421189 1.095814 3.907743 2.178628 3.432334 5.855060 5.409525 5.337550 5.153720 3.575512 2.910449 4.632418 4.770567 4.363405 4.117442 5.358140 4.739063 4.815632 2.561838 0.000000 2.751523 7.611567 6.253817 7.817964 5.277536 8.125410 7.185217 4.755814 5.775572 3.472664 2.186224 3.906092 1.094072 3.432599 2.170748 2.534277 8.100552 8.327079 6.611837 5.902861 7.091442 8.789993 6.011635 4.597461 8.426485 9.089046 7.748701 7.293908 5.766538 5.001787 0.000000 5.328565 6.912657 6.141994 6.337611 5.828313 6.757700 6.505014 4.707485 5.116157 3.465806 3.922499 2.180087 3.441743 1.095032 2.180181 6.192063 7.752905 7.492768 6.956958 5.358463 5.275404 6.964456 6.790175 5.882055 6.543380 7.866018 7.051269 7.173412 4.642859 2.510777 4.339694 0.000000 4.649552 8.118510 6.963739 7.941332 6.332323 8.348746 7.731415 5.456724 6.231035 3.958709 3.439372 3.436443 2.173534 2.180843 1.095766 4.919366 8.840621 8.741829 7.532380 6.292641 6.982238 8.741806 7.255617 5.953954 8.365028 9.427339 8.282606 8.150484 5.916177 4.345524 2.489245 2.520884 0.000000 2.131693 7.764686 6.472405 8.142569 5.133963 8.151784 6.897257 4.826122 5.722352 4.094618 2.773904 5.080607 2.839214 5.128723 4.168970 1.107360 7.939025 8.612436 6.729065 6.522909 7.680097 9.220702 5.461849 4.407308 8.605933 8.952471 7.294958 6.767058 5.863091 6.084615 2.334820 6.151979 4.679224 0.000000 2.046091 7.105520 5.809642 7.782674 4.486081 7.840459 6.582578 4.702985 5.690472 4.450396 3.333939 5.718780 3.938091 6.103776 5.346655 1.100092 7.108116 7.899822 5.832488 6.099807 7.529013 8.860150 4.579922 3.636263 8.500107 8.485931 7.063729 6.170475 6.144149 6.606043 3.628100 7.189802 6.016797 1.804773 0.000000 2.135759 7.272397 5.808402 7.901569 4.744562 8.232011 7.176172 4.861260 6.048270 4.140834 2.797787 5.149979 2.866636 5.203780 4.225312 1.107703 7.536783 7.947711 5.829486 5.775397 7.438652 8.923426 5.223287 3.768527 8.808490 9.017944 7.805354 6.926094 6.411138 6.154168 2.329428 6.233841 4.730430 1.808952 1.804879 0.000000 C15H20O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:16,4,6,2,7,3,14,15,9,5,12,13,8,10,11,1/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:36OCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s6;s5;s7s8;s8;s1s10;s10;s11;s12;s13s14;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8773396 0.3245160 0.2850518 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8623 LenP2D= 28532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.67D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -657.582363059692 -657.668832865711 -0.086469806019 -657.866075325342 -0.197242459631 -657.868023805854 -0.001948480513 -657.886018909933 -0.017995104079 -657.887098707549 -0.001079797616 -657.887169875967 -0.000071168419 -657.887185166405 -0.000015290437 -657.886987579247 0.000197587158 -657.886987810488 -0.000000231242 -657.886988187274 -0.000000376786 -657.886988316446 -0.000000129172 -657.886988341791 -0.000000025345 -657.886988342977 -0.000000001186 -657.886988343127 -0.000000000151 -657.886988343153 -0.000000000026 -657.886988343155 -0.000000000002 -657.886988343 17 6.543408056093e+02 -3.707598092642e+03 1.306201939520e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 939524096 MDV= 737367689 LenX= 737367689 LenY= 737327248 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085729. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.32D-15 1.00D-09 XBig12= 3.33D+02 1.25D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.32D-15 1.00D-09 XBig12= 8.30D+01 2.07D+00. 108 vectors produced by pass 2 Test12= 8.32D-15 1.00D-09 XBig12= 3.15D-01 5.23D-02. 108 vectors produced by pass 3 Test12= 8.32D-15 1.00D-09 XBig12= 7.60D-05 6.01D-04. 54 vectors produced by pass 4 Test12= 8.32D-15 1.00D-09 XBig12= 8.89D-09 1.12D-05. 4 vectors produced by pass 5 Test12= 8.32D-15 1.00D-09 XBig12= 1.08D-12 7.43D-08. 1 vectors produced by pass 6 Test12= 8.32D-15 1.00D-09 XBig12= 5.61D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 491 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.971 -0.682 165.898 15.461 -2.510 120.847 341.900 0.142 317.322 46.986 -8.412 205.008 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2465.200S 2018-03-30T02:17:36.000+02:00 -18.78859 -9.95917 -9.94944 -9.90646 -9.90252 -9.90141 -9.89779 -9.89519 -9.89494 -9.88477 -9.88405 -9.88155 -9.88142 -9.88024 -9.87852 -9.87783 -0.96398 -0.77268 -0.73696 -0.70170 -0.68464 -0.67626 -0.66231 -0.62920 -0.59853 -0.59170 -0.54381 -0.53123 -0.51195 -0.49491 -0.47497 -0.45128 -0.42874 -0.42111 -0.41132 -0.40610 -0.39765 -0.39073 -0.38199 -0.37095 -0.36339 -0.36177 -0.34888 -0.33103 -0.32822 -0.32182 -0.30641 -0.30399 -0.29771 -0.29029 -0.28302 -0.27482 -0.27168 -0.26302 -0.25537 -0.25053 -0.22558 -0.19791 -0.17945 -0.04105 -0.02272 0.00728 0.04445 0.09071 0.09604 0.10031 0.10357 0.10696 0.11375 0.11996 0.12431 0.13515 0.13884 0.14397 0.14938 0.15171 0.15601 0.16383 0.16751 0.17231 0.17806 0.18031 0.18873 0.19241 0.20305 0.20425 0.21124 0.21891 0.22481 0.23565 0.24534 0.24633 0.25776 0.26337 0.26495 0.27175 0.27809 0.28925 0.29388 0.29832 0.30475 0.31339 0.31604 0.32159 0.32830 0.32958 0.34569 0.34974 0.35958 0.36583 0.37199 0.37736 0.38715 0.39209 0.39450 0.40293 0.41027 0.41441 0.42871 0.42951 0.43984 0.44055 0.45398 0.45898 0.47054 0.47979 0.48145 0.49107 0.51943 0.52120 0.53504 0.54386 0.56076 0.56282 0.59995 0.61275 0.61645 0.64270 0.64405 0.65506 0.66758 0.69421 0.70654 0.72693 0.77192 0.81207 0.83063 0.84912 0.86771 0.88710 0.90496 0.91739 0.93207 0.96949 0.97628 0.99716 1.00224 1.01950 1.03138 1.04580 1.05371 1.06189 1.06720 1.10521 1.11590 1.12170 1.13404 1.14689 1.15568 1.16955 1.18426 1.19474 1.20922 1.22629 1.25736 1.29238 1.31024 1.33021 1.38618 1.41486 1.47431 1.49370 1.51561 1.79629 22.32244 22.50106 22.51704 22.54147 22.57370 22.58877 22.60265 22.65457 22.67180 22.67945 22.69338 22.70329 22.71818 22.77163 22.79394 41.56764 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.275964 -0.362944 -0.405020 -0.391489 -0.585189 -0.409365 -0.461436 0.404474 -0.360193 0.186422 0.169646 -0.383479 -0.368177 -0.259598 -0.239919 -0.540060 0.186294 0.191279 0.198555 0.208868 0.206881 0.195056 0.191312 0.250687 0.197883 0.201684 0.196889 0.204366 0.237520 0.246621 0.235771 0.224761 0.223451 0.222861 0.243684 0.217867 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 O C C C C C C C C C C C C C C C -0.275964 0.014629 0.002403 0.010448 -0.143190 -0.009798 -0.060180 0.404474 -0.122673 0.186422 0.169646 -0.136857 -0.132406 -0.034837 -0.016468 0.144352 0.00000 -4.78463093e-01 -3.16101752e-01 -1.21319267e-01 2.07970811e+02 -6.82076197e-01 1.65897537e+02 1.54610838e+01 -2.51032195e+00 1.20847061e+02 -12.4473 -8.1823 0.0001 0.0005 0.0007 12.2862 39.6387 58.6210 80.5091 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.6118 58.2411 80.4949 98.5181 137.1721 143.7508 195.8072 211.3537 232.9458 247.2074 259.0903 275.6054 324.4856 347.6254 366.1136 378.8128 424.5198 464.5402 489.2015 523.2139 548.5449 560.4105 587.2405 630.9101 686.9786 730.5193 741.7608 753.5183 766.3943 781.6071 826.9220 844.9210 857.0196 872.5846 892.2278 899.3925 932.1801 969.6348 977.4215 985.6871 1001.7273 1013.7575 1023.8112 1047.1939 1086.0419 1094.8665 1111.0118 1117.0718 1128.0053 1146.5673 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