Gaussian 09 GINC-KIMIK2080 CBGUSER 000259586 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.1246999999999 0 1 AuxInfo=1/0/N:11,12,8,16,15,9,10,14,17,13,7,6,5,2,3,4,1/E:(1,2)/CRV:8.3,9.3,10.3,14.1,16.1,17.1/rA:36O1O1OO1NNNCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s8;s9;s9;s1s6s10;s2s5;s6;s7s14;s3s4s15;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s5;s6;s15;s15;s16;s16;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14595.inp" -scrdir="/scratch/" chk=000259586.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259586 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 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 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 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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 15 15 15 16 16 13 14 17 36 17 10 14 28 13 15 29 16 34 35 9 10 18 19 11 12 20 13 21 22 23 24 25 26 27 16 17 30 31 32 33 1.2191 1.2221 1.3794 0.9967 1.2045 1.4789 1.3935 1.02 1.4009 1.4693 1.0225 1.479 1.0192 1.0192 1.5453 1.5422 1.1102 1.1076 1.5305 1.5336 1.1219 1.542 1.1318 1.095 1.0946 1.1026 1.0978 1.0952 1.0969 1.5296 1.5144 1.1199 1.1288 1.1161 1.1156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 10 10 14 13 13 15 16 16 34 9 9 9 10 10 18 8 8 8 11 11 12 5 5 5 8 8 13 9 9 9 22 22 23 9 9 9 25 25 26 1 1 6 2 2 5 6 6 6 17 17 30 7 7 7 14 14 32 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 36 14 28 28 15 29 29 34 35 35 10 18 19 18 19 19 11 12 20 12 20 20 8 13 21 13 21 21 22 23 24 23 24 24 25 26 27 26 27 27 6 10 10 5 16 16 17 30 31 30 31 31 14 32 33 32 33 33 4 15 15 112.366 120.5411 116.2533 123.0606 119.5255 120.9113 115.3678 110.1826 110.1884 106.1852 113.6017 108.4466 109.2609 109.5869 110.8511 104.6871 111.2088 111.8992 106.577 111.2378 108.0389 107.6244 111.9737 107.1532 107.8224 109.0027 109.8407 111.0301 111.5787 111.6594 112.3206 107.5037 106.3568 107.1046 111.8529 112.0439 110.7214 108.4598 107.1089 106.3791 121.3877 123.6418 114.934 121.2482 122.971 115.7789 113.5405 109.679 110.0159 108.6338 108.7077 105.9757 113.0524 108.5739 108.5064 110.264 110.2911 105.8781 120.0271 111.415 128.5388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 14 14 14 28 28 28 10 10 28 28 15 15 29 29 13 13 13 29 29 29 34 34 34 35 35 35 10 10 10 18 18 18 19 19 19 9 9 9 18 18 18 19 19 19 8 8 8 12 12 12 20 20 20 8 8 8 11 11 11 20 20 20 5 5 8 8 21 21 2 2 2 5 5 5 6 6 30 30 31 31 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 17 17 10 10 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 4 15 8 13 21 8 13 21 2 16 2 16 1 10 1 10 17 30 31 17 30 31 14 32 33 14 32 33 11 12 20 11 12 20 11 12 20 5 13 21 5 13 21 5 13 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 6 1 6 1 6 7 32 33 7 32 33 3 4 3 4 3 4 1.197 179.7391 -106.8948 133.6327 14.0468 77.3499 -42.1225 -161.7084 1.5425 -178.9443 176.9995 -3.4873 11.9179 -170.2032 167.8401 -14.281 106.2738 -131.9941 -15.8025 -50.9345 70.7976 -173.0108 -59.2393 63.4501 178.0854 57.6058 -179.7048 -65.0696 -63.5696 61.5135 178.9092 58.5301 -176.3869 -58.9911 172.088 -62.829 54.5668 122.8545 -118.7656 3.0883 1.3891 119.769 -118.377 -113.6668 4.7132 126.5671 -64.7568 174.9072 54.567 169.7904 49.4544 -70.8858 51.8732 -68.4628 171.197 47.2542 -74.7816 166.6341 172.3212 50.2854 -68.2988 -69.5113 168.4529 49.8687 28.9553 -148.8697 -92.4082 89.7668 146.4613 -31.3637 -0.0991 -121.843 121.5773 -179.603 58.6531 -57.9266 13.7425 -167.8713 -108.5702 69.816 136.5421 -45.0717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 216 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= 9870 NPrTT= 49869 LenC2= 8808 LenP2D= 28396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.91D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00125 0.00181 0.00301 0.00317 0.00368 0.00462 0.00544 0.00605 0.00911 0.01059 0.01243 0.01890 0.01935 0.01983 0.03315 0.03359 0.03472 0.03538 0.03826 0.04035 0.04716 0.04756 0.04823 0.04946 0.04983 0.05232 0.05453 0.05512 0.05570 0.05627 0.05984 0.06326 0.06483 0.06846 0.08831 0.10059 0.10307 0.12550 0.13428 0.13749 0.15094 0.15608 0.15780 0.15970 0.15998 0.16008 0.16039 0.16077 0.16136 0.16235 0.16352 0.17359 0.17526 0.19010 0.19790 0.21687 0.22085 0.22593 0.23722 0.23947 0.25095 0.25274 0.25792 0.26433 0.26869 0.27541 0.28247 0.29158 0.29357 0.29413 0.30423 0.30557 0.31156 0.31527 0.31745 0.32014 0.32242 0.32609 0.32958 0.33348 0.33954 0.34054 0.34097 0.34296 0.34423 0.35037 0.35084 0.36037 0.36597 0.40533 0.43955 0.44177 0.44474 0.45178 0.45334 0.45710 0.48474 0.49354 0.78174 0.93847 1.00954 RFO step: Lambda=-2.88890236D-07. 1 2 0.00044185 0.00000013 0.00000747 0.00000747 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 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 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 2.40475 2.40433 2.65542 1.87922 2.35331 2.77455 2.61036 1.93995 2.59932 2.76487 1.93297 2.77157 1.94034 1.94171 2.93927 2.97202 2.09102 2.09463 2.92297 2.92712 2.09990 2.91826 2.09041 2.09077 2.09043 2.08807 2.09332 2.09293 2.08855 2.93249 2.86872 2.09514 2.09095 2.09157 2.09412 1.92131 2.15007 2.00143 2.09309 2.11242 2.11496 2.05549 1.96625 1.94674 1.91454 2.02046 1.91252 1.88290 1.87657 1.90354 1.86177 1.97269 1.95159 1.84084 1.94006 1.88031 1.87122 1.98436 1.87108 1.85547 1.91095 1.91984 1.92068 1.93886 1.92743 1.94715 1.88121 1.88254 1.88427 1.94793 1.94714 1.92911 1.89431 1.88056 1.86142 2.13706 2.13227 2.01313 2.14692 2.12379 2.01177 1.97582 1.94466 1.92761 1.87737 1.89540 1.83679 1.99804 1.90936 1.89849 1.92215 1.87292 1.85722 2.14291 1.95359 2.18660 -0.00071 3.12737 -1.95063 2.21805 0.16418 1.48697 -0.62753 -2.68140 0.09577 -3.08568 2.92654 -0.25492 0.03032 -3.07118 -3.13856 0.04313 2.96042 -1.20404 0.83084 -0.15479 1.96394 -2.28437 -1.22345 0.94322 2.96524 0.93858 3.10526 -1.15591 -1.10856 1.09651 3.12464 1.01664 -3.06147 -1.03334 3.03716 -1.04096 0.98717 1.80516 -2.38596 -0.27327 -0.33912 1.75295 -2.41755 -2.35153 -0.25946 1.85323 -0.98710 -3.07347 1.11409 3.08489 0.99852 -1.09711 1.03957 -1.04680 3.14076 0.91882 -1.20374 3.01141 3.14156 1.01900 -1.04903 -1.09078 3.06985 1.00182 0.43400 -2.74757 -1.72619 1.37542 2.44481 -0.73676 -0.41108 -2.57093 1.69760 2.76979 0.60995 -1.40471 0.05437 -3.10114 -2.10181 1.02587 2.20186 -0.95365 -0.00003 -0.00004 0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00002 -0.00007 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00007 -0.00004 0.00003 -0.00001 0.00001 0.00001 -0.00004 0.00003 0.00000 0.00003 0.00003 -0.00006 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00005 0.00002 0.00005 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00005 0.00008 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00021 -0.00007 0.00012 -0.00004 0.00007 -0.00028 0.00002 0.00002 -0.00004 -0.00001 0.00023 0.00001 0.00011 -0.00004 0.00030 -0.00001 0.00003 0.00001 0.00009 -0.00004 -0.00020 -0.00009 0.00005 -0.00005 0.00000 0.00003 0.00005 0.00004 -0.00021 -0.00004 0.00016 -0.00026 0.00003 -0.00007 0.00018 0.00002 -0.00034 0.00039 0.00042 -0.00070 0.00033 -0.00003 -0.00017 0.00045 0.00014 0.00008 0.00001 -0.00014 -0.00005 -0.00006 0.00001 -0.00009 -0.00003 0.00008 0.00008 -0.00004 0.00010 -0.00007 0.00004 -0.00025 -0.00001 0.00021 -0.00015 0.00005 -0.00011 0.00001 0.00002 0.00019 -0.00002 0.00001 0.00015 -0.00015 0.00004 -0.00003 0.00020 -0.00001 -0.00021 0.00001 -0.00026 0.00029 -0.00012 0.00031 -0.00048 -0.00036 0.00053 0.00014 -0.00033 0.00001 0.00004 0.00025 0.00005 0.00000 0.00016 -0.00008 -0.00008 0.00118 -0.00081 0.00144 0.00174 0.00151 0.00054 0.00083 0.00060 -0.00039 0.00063 0.00047 0.00149 0.00070 0.00125 0.00136 0.00191 -0.00912 -0.00944 -0.00938 -0.00974 -0.01006 -0.00999 -0.00050 -0.00041 -0.00038 -0.00006 0.00003 0.00006 -0.00026 -0.00022 -0.00033 -0.00028 -0.00023 -0.00035 -0.00029 -0.00025 -0.00037 0.00049 0.00030 0.00039 0.00040 0.00020 0.00030 0.00056 0.00037 0.00046 0.00031 0.00036 0.00016 0.00036 0.00040 0.00021 0.00032 0.00037 0.00017 0.00023 0.00043 0.00036 0.00023 0.00044 0.00037 0.00034 0.00055 0.00048 0.00036 -0.00018 0.00044 -0.00010 0.00048 -0.00006 -0.00083 -0.00079 -0.00095 -0.00185 -0.00180 -0.00197 0.01014 0.00811 0.01007 0.00804 0.00982 0.00779 0.00000 -0.00016 0.00003 -0.00012 0.00003 -0.00008 0.00021 -0.00003 -0.00003 0.00007 0.00001 -0.00017 -0.00001 -0.00011 0.00003 -0.00025 0.00001 -0.00003 0.00000 -0.00010 0.00005 0.00017 0.00008 -0.00006 0.00005 0.00000 -0.00003 -0.00006 -0.00004 0.00017 0.00001 -0.00016 0.00027 -0.00004 0.00007 -0.00019 -0.00002 0.00028 -0.00033 -0.00043 0.00071 -0.00030 0.00002 0.00009 -0.00043 -0.00007 -0.00005 -0.00005 0.00016 -0.00001 0.00003 0.00003 0.00009 0.00002 -0.00009 -0.00008 0.00004 -0.00008 0.00009 -0.00005 0.00015 0.00000 -0.00013 0.00015 -0.00006 0.00009 -0.00001 0.00002 -0.00019 0.00003 0.00001 -0.00017 0.00015 -0.00005 0.00003 -0.00023 0.00003 0.00022 -0.00002 0.00016 -0.00018 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-0.00009 -0.00006 -0.00003 -0.00005 -0.00001 0.00013 0.00013 0.00016 0.00010 0.00011 0.00013 0.00012 0.00013 0.00015 0.00001 -0.00001 -0.00002 0.00005 0.00003 0.00003 0.00003 0.00002 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00005 0.00001 -0.00057 -0.00057 -0.00063 -0.00063 -0.00063 -0.00069 -0.00042 -0.00042 -0.00049 -0.00049 -0.00044 -0.00044 2.40476 2.40438 2.65539 1.87922 2.35331 2.77455 2.61030 1.93994 2.59930 2.76489 1.93297 2.77163 1.94033 1.94172 2.93926 2.97207 2.09103 2.09463 2.92298 2.92711 2.09991 2.91823 2.09040 2.09077 2.09043 2.08807 2.09331 2.09292 2.08855 2.93245 2.86868 2.09513 2.09095 2.09156 2.09413 1.92131 2.15013 2.00142 2.09319 2.11240 2.11496 2.05551 1.96624 1.94666 1.91456 2.02053 1.91255 1.88286 1.87659 1.90349 1.86175 1.97273 1.95159 1.84082 1.94005 1.88031 1.87121 1.98437 1.87111 1.85547 1.91086 1.91983 1.92076 1.93886 1.92742 1.94712 1.88121 1.88257 1.88427 1.94794 1.94716 1.92909 1.89431 1.88055 1.86143 2.13703 2.13229 2.01314 2.14691 2.12369 2.01188 1.97578 1.94478 1.92760 1.87731 1.89543 1.83677 1.99797 1.90935 1.89847 1.92224 1.87293 1.85723 2.14294 1.95358 2.18657 -0.00064 3.12744 -1.95032 2.21845 0.16447 1.48671 -0.62771 -2.68168 0.09553 -3.08586 2.92688 -0.25451 0.03042 -3.07104 -3.13875 0.04298 2.95996 -1.20452 0.83039 -0.15496 1.96374 -2.28454 -1.22397 0.94276 2.96477 0.93802 3.10475 -1.15642 -1.10855 1.09654 3.12465 1.01675 -3.06135 -1.03324 3.03723 -1.04087 0.98724 1.80519 -2.38595 -0.27323 -0.33919 1.75285 -2.41761 -2.35155 -0.25951 1.85321 -0.98697 -3.07334 1.11424 3.08499 0.99862 -1.09698 1.03970 -1.04667 3.14091 0.91883 -1.20375 3.01139 -3.14157 1.01903 -1.04901 -1.09074 3.06987 1.00183 0.43400 -2.74761 -1.72617 1.37541 2.44486 -0.73675 -0.41165 -2.57149 1.69697 2.76916 0.60932 -1.40540 0.05396 -3.10155 -2.10229 1.02538 2.20141 -0.95409 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000019 0.002120 0.000442 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.154835e-08 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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 15 15 15 16 16 13 14 17 36 17 10 14 28 13 15 29 16 34 35 9 10 18 19 11 12 20 13 21 22 23 24 25 26 27 16 17 30 31 32 33 1.2725 1.2723 1.4052 0.9944 1.2453 1.4682 1.3813 1.0266 1.3755 1.4631 1.0229 1.4667 1.0268 1.0275 1.5554 1.5727 1.1065 1.1084 1.5468 1.549 1.1112 1.5443 1.1062 1.1064 1.1062 1.105 1.1077 1.1075 1.1052 1.5518 1.5181 1.1087 1.1065 1.1068 1.1082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 17 10 10 14 13 13 15 16 16 34 9 9 9 10 10 18 8 8 8 11 11 12 5 5 5 8 8 13 9 9 9 22 22 23 9 9 9 25 25 26 1 1 6 2 2 5 6 6 6 17 17 30 7 7 7 14 14 32 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 36 14 28 28 15 29 29 34 35 35 10 18 19 18 19 19 11 12 20 12 20 20 8 13 21 13 21 21 22 23 24 23 24 24 25 26 27 26 27 27 6 10 10 5 16 16 17 30 31 30 31 31 14 32 33 32 33 33 4 15 15 110.0831 123.19 114.6734 119.925 121.0326 121.1786 117.7711 112.6578 111.5401 109.6949 115.7641 109.5795 107.882 107.5193 109.065 106.6718 113.0269 111.8179 105.4722 111.1573 107.734 107.213 113.6953 107.2052 106.3108 109.4894 109.9988 110.0466 111.0884 110.4336 111.5633 107.7854 107.8614 107.9608 111.6084 111.5627 110.5299 108.536 107.748 106.6518 122.4445 122.1703 115.3437 123.0093 121.6841 115.266 113.2063 111.4209 110.4439 107.5653 108.5985 105.2405 114.4792 109.3981 108.7754 110.1311 107.3104 106.4109 122.7797 111.9323 125.283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001 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 36 36 14 14 14 28 28 28 10 10 28 28 15 15 29 29 13 13 13 29 29 29 34 34 34 35 35 35 10 10 10 18 18 18 19 19 19 9 9 9 18 18 18 19 19 19 8 8 8 12 12 12 20 20 20 8 8 8 11 11 11 20 20 20 5 5 8 8 21 21 2 2 2 5 5 5 6 6 30 30 31 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 17 17 10 10 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 4 15 8 13 21 8 13 21 2 16 2 16 1 10 1 10 17 30 31 17 30 31 14 32 33 14 32 33 11 12 20 11 12 20 11 12 20 5 13 21 5 13 21 5 13 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 6 1 6 1 6 7 32 33 7 32 33 3 4 3 4 3 -0.0409 179.185 -111.7628 127.085 9.407 85.1974 -35.9548 -153.6329 5.4874 -176.7963 167.6781 -14.6056 1.7371 -175.9655 -179.826 2.4714 169.6197 -68.9861 47.6038 -8.869 112.5253 -130.8848 -70.0985 54.0428 169.8958 53.777 177.9182 -66.2287 -63.5156 62.8255 179.0287 58.2494 -175.4095 -59.2063 174.0163 -59.6426 56.5606 103.4281 -136.7053 -15.6572 -19.43 100.4366 -138.5153 -134.7325 -14.8659 106.1822 -56.5567 -176.0969 63.8324 176.751 57.2108 -62.8599 59.5631 -59.9771 179.9522 52.6444 -68.9693 172.5412 -180.0019 58.3845 -60.1051 -62.4969 175.8895 57.4 24.8661 -157.4243 -98.9036 78.8059 140.0773 -42.2132 -23.5532 -147.3032 97.2655 158.6973 34.9473 -80.484 3.1152 -177.682 -120.4246 58.7782 126.157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.1246999999999 AuxInfo=1/0/N:11,12,8,16,15,9,10,14,17,13,7,6,5,2,3,4,1/E:(1,2)/CRV:8.3,9.3,10.3,14.1,16.1,17.1/rA:36O1O1OO1NNNCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s8;s9;s9;s1s6s10;s2s5;s6;s7s14;s3s4s15;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s5;s6;s15;s15;s16;s16;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.719555 0.000000 4.199664 6.875038 0.000000 4.619533 8.360316 2.239670 0.000000 2.749249 2.280830 5.745473 6.923010 0.000000 2.286418 4.757474 2.624600 3.649080 3.644528 0.000000 6.225211 2.794077 9.321864 10.521629 3.769821 7.015475 0.000000 3.267471 3.718518 4.223618 5.893970 2.504416 3.266040 5.875368 0.000000 4.612074 4.040162 4.383831 6.414908 3.655118 3.925926 6.489884 1.545253 0.000000 2.438600 2.788507 4.372982 5.790750 1.478862 2.482332 5.004249 1.542176 2.583477 0.000000 5.473861 3.304550 5.736921 7.767780 3.754037 4.870744 5.683259 2.537982 1.530488 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13242 0.85927 0.96888 0.83525 1.25512 1.05341 1.11057 0.41293 0.29907 0.30861 1.13241 0.85929 0.96657 0.84217 1.24675 1.11340 1.05987 0.42404 0.36418 0.25396 1.13230 0.85947 0.94849 0.87461 1.21381 0.99542 1.25947 0.43331 0.20546 0.51870 1.13246 0.85921 0.97657 0.82856 1.07986 1.30831 1.02045 0.19904 0.44106 0.34541 1.15916 0.83113 0.82017 0.73196 0.98802 1.08673 1.03563 0.15922 0.34611 0.25500 1.15919 0.83112 0.82587 0.72230 0.95643 1.09933 1.04752 0.13645 0.34337 0.24345 1.15940 0.83104 0.84880 0.75272 0.97253 1.06355 1.02167 0.27390 0.32083 0.25993 1.17431 0.81411 0.72566 0.64654 0.92847 0.84596 0.88540 0.23396 0.04621 0.15705 1.17434 0.81419 0.72598 0.53406 0.86455 0.87770 0.86566 0.00918 0.11027 0.05462 1.17430 0.81404 0.72689 0.61788 0.83009 0.85465 0.92400 0.03260 0.00225 0.14157 1.17420 0.81429 0.72352 0.69631 0.86992 0.94046 0.91890 0.12973 0.23229 0.22631 1.17421 0.81426 0.72380 0.70680 0.91634 0.91779 0.89170 0.19618 0.24358 0.17479 1.17453 0.81396 0.79248 0.24936 0.89617 0.79432 0.80311 0.09198 0.13070 0.06937 1.17453 0.81411 0.79539 0.22682 0.84875 0.81456 0.83705 0.10753 0.09268 0.08418 1.17424 0.81428 0.72891 0.67420 0.77678 0.91140 0.97693 0.03415 0.13977 0.23261 1.17429 0.81423 0.72705 0.66175 0.82602 0.91899 0.90333 0.13449 0.20952 0.16893 1.17462 0.81397 0.81526 0.19289 0.88424 0.84352 0.73119 0.08437 0.08516 0.16665 0.51038 0.26340 0.51488 0.25592 0.51291 0.29415 0.49703 0.25626 0.51575 0.27437 0.51534 0.27425 0.50819 0.21729 0.51359 0.23314 0.51901 0.28192 0.51403 0.25817 0.48907 0.18734 0.49071 0.16929 0.50072 0.23344 0.48708 0.21936 0.50637 0.25263 0.50700 0.25637 0.50712 0.21748 0.50714 0.21810 0.46702 0.14393 1.3683 3.2797 0.8937 3.6643 -126.0115 -99.0411 -100.2697 0.1701 7.3116 -3.4960 -17.5707 9.3997 8.1711 0.1701 7.3116 -3.4960 63.1065 -18.6471 5.2792 74.7627 49.5703 26.2788 29.9868 -15.7726 17.1828 11.9238 -5995.4712 -1773.9311 -490.9351 -641.0657 -394.1615 -402.0778 -207.1526 -254.9975 -183.1911 -1193.4378 -897.3803 -385.8951 -173.5605 -143.3036 -135.7413 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 0 226.1246999999999 AuxInfo=1/0/N:11,12,8,16,15,9,10,14,17,13,7,6,5,2,3,4,1/E:(1,2)/CRV:8.3,9.3,10.3,14.1,16.1,17.1/rA:36O1O1OO1NNNCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s8;s9;s9;s1s6s10;s2s5;s6;s7s14;s3s4s15;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s5;s6;s15;s15;s16;s16;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.714053 0.000000 4.851753 6.837495 0.000000 5.229123 8.401976 2.328137 0.000000 2.727809 2.332769 6.103335 7.281705 0.000000 2.321518 4.864070 2.620756 3.673082 3.650137 0.000000 5.872425 2.881115 9.195525 10.344461 3.742586 6.901501 0.000000 3.375831 3.894293 4.999681 6.501612 2.546586 3.176727 6.084970 0.000000 4.833095 4.055090 5.388071 7.258800 3.564187 4.148937 6.574491 1.555394 0.000000 2.469167 2.884833 4.749537 6.128394 1.468228 2.468856 5.009523 1.572725 2.649392 0.000000 5.597408 3.383326 6.644201 8.560683 3.580899 5.221173 5.769295 2.587254 1.546767 3.212914 0.000000 5.275059 4.483758 4.441537 6.574572 4.389236 3.893923 7.274230 2.570871 1.548965 3.183723 2.553679 0.000000 1.272540 4.078828 3.981626 4.884194 2.425247 1.375498 5.832730 2.545358 3.832725 1.544275 4.686003 4.074845 0.000000 3.917763 1.272319 6.945276 8.258457 1.381345 4.642381 2.538764 3.578271 4.168553 2.506846 3.691292 4.889911 3.571806 0.000000 2.818422 6.199891 2.423343 2.457492 4.874765 1.463104 7.997819 4.469819 5.498982 3.846929 6.654988 5.170411 2.471369 5.898962 0.000000 4.713267 2.470009 8.348177 9.461079 2.479127 5.921998 1.466653 4.844900 5.514194 3.876873 4.880596 6.385406 4.726849 1.551807 7.043762 0.000000 4.306215 7.201581 1.405190 1.245320 6.133710 2.489096 9.247160 5.332860 6.069384 4.930260 7.335923 5.402414 3.774393 7.091888 1.518063 8.351007 0.000000 3.582964 4.169716 5.989854 7.303710 2.544516 4.002089 5.945779 1.106519 2.190239 2.178434 2.821096 3.521784 3.106562 3.602197 5.191914 4.592444 6.183823 0.000000 3.295040 4.864327 4.370800 5.730719 3.355951 2.814044 7.034864 1.108432 2.169478 2.200210 3.518531 2.784841 2.504239 4.522244 3.893505 5.770756 4.632020 1.776723 0.000000 5.478811 5.086154 5.873732 7.676954 4.417310 4.848840 7.475158 2.139210 1.111218 3.551740 2.162031 2.157038 4.577664 5.109061 6.078538 6.348173 6.554979 2.455765 2.412532 0.000000 3.274497 2.406748 4.557679 6.203233 2.071627 2.650096 4.951160 2.210682 2.672144 1.106195 3.046640 2.769816 2.186227 2.543325 4.089801 4.072670 4.969685 3.009095 2.852283 3.734997 0.000000 5.727660 3.658646 7.431874 9.200295 3.562961 5.768116 5.580817 2.829336 2.201837 3.545586 1.106390 3.521306 5.016279 3.681833 7.170429 4.594546 7.989858 2.612206 3.806199 2.508479 3.656857 0.000000 6.644266 4.137639 7.160565 9.213131 4.659049 6.053993 6.532668 3.541622 2.193380 4.233300 1.106210 2.783822 5.668426 4.640754 7.474326 5.787138 8.001495 3.815032 4.342974 2.501265 3.921660 1.787592 0.000000 5.368074 2.366444 6.568885 8.474030 3.125643 5.020370 4.904255 2.892724 2.206746 2.934139 1.104961 2.845745 4.448891 2.918619 6.483214 4.175580 7.229820 3.236008 3.903497 3.098684 2.516511 1.787448 1.788430 0.000000 5.132798 5.279961 3.614494 5.713845 4.837769 3.487320 8.015809 2.786964 2.211363 3.461304 3.526871 1.107736 3.951016 5.550956 4.567828 7.051410 4.604598 3.791590 2.545516 2.530274 3.214085 4.383725 3.809602 3.860992 0.000000 5.075436 3.826569 4.242599 6.409122 4.096997 3.604620 6.684073 2.915486 2.210633 2.945332 2.811687 1.107531 3.826883 4.406809 4.928076 5.946410 5.205006 3.922077 3.273568 3.096631 2.188750 3.845355 3.121260 2.655188 1.798260 0.000000 6.376859 5.116350 5.165667 7.385412 5.325195 4.951718 7.931376 3.527541 2.195799 4.223311 2.808560 1.105214 5.177437 5.672127 6.180246 7.133839 6.260770 4.356978 3.756930 2.479144 3.732641 3.810322 2.583424 3.211783 1.787450 1.774724 0.000000 2.319094 3.236551 6.464071 7.346189 1.026578 3.882600 3.988138 3.018957 4.275205 2.113751 4.413635 5.185071 2.521447 2.092084 4.896190 2.622348 6.281364 2.770309 3.633954 4.991584 2.940215 4.236370 5.513475 4.079863 5.501127 4.980157 6.162888 0.000000 3.239633 4.777011 2.154344 3.835655 3.970524 1.022885 7.129441 3.143529 3.737474 2.618768 4.835800 3.148315 2.096448 4.808386 2.140470 6.227017 2.590629 4.143165 2.832031 4.466648 2.448032 5.545466 5.535140 4.648084 2.710884 2.797831 4.139801 4.422810 0.000000 2.948589 6.310033 3.140756 2.766182 5.093000 2.134186 7.828791 5.201308 6.277435 4.296277 7.286318 5.964907 2.867674 5.986351 1.108698 7.001255 2.132980 5.869864 4.776651 6.957172 4.474843 7.782871 8.142584 6.971008 5.474595 5.563655 6.982001 5.047030 2.845588 0.000000 2.686701 6.736882 3.186186 2.758405 5.084299 2.120355 8.364781 4.572363 5.763709 4.159448 6.985184 5.657983 2.713512 6.257227 1.106481 7.287948 2.144818 5.115066 3.862243 6.201126 4.652355 7.366603 7.853732 6.931384 5.007157 5.588014 6.686565 4.913827 2.921238 1.760246 0.000000 4.267989 3.303187 8.374902 9.226813 2.621908 5.836475 2.110545 5.092238 6.020429 4.054267 5.615075 6.906907 4.572558 2.194402 6.789480 1.106813 8.191769 4.777388 5.881718 6.815337 4.444669 5.302795 6.600589 4.993520 7.438150 6.496485 7.756057 2.344406 6.312821 6.656936 6.923512 0.000000 5.264582 3.013759 8.948078 10.128171 2.889512 6.522793 2.103644 4.914411 5.483568 4.273571 4.702567 6.554835 5.277731 2.158584 7.696795 1.108161 8.997333 4.456288 5.890657 6.180790 4.573456 4.185003 5.563924 4.167665 7.273772 6.271386 7.227664 2.981314 6.799011 7.769028 7.851120 1.773726 0.000000 5.786478 3.119412 8.982452 10.020016 4.000820 6.751824 1.026782 6.421396 6.983452 5.160914 6.315215 7.517914 5.778833 2.873578 7.742068 2.089401 8.973146 6.408263 7.294707 7.951677 5.022504 6.262623 7.094480 5.380320 8.191129 6.818552 8.221668 4.221782 7.008255 7.444477 8.175302 2.407913 2.979844 0.000000 6.442470 2.657398 9.343337 10.685521 4.084257 7.196908 1.027510 6.183202 6.427078 5.208914 5.443146 7.062392 6.216443 2.738166 8.391433 2.076883 9.544712 6.108448 7.196649 7.333381 4.983900 5.312008 6.069640 4.526213 7.902655 6.450865 7.597832 4.535108 7.283484 8.291586 8.834333 2.981341 2.459350 1.679634 0.000000 5.829478 7.698569 0.994442 2.423532 7.069632 3.615015 10.115958 5.853864 6.097318 5.695987 7.366550 5.014504 4.974364 7.878379 3.292202 9.302528 1.980694 6.856465 5.188978 6.504411 5.447253 8.201375 7.782437 7.328068 4.129926 4.859395 5.587467 7.451969 3.103116 3.928981 3.975179 9.353938 9.899881 9.887830 10.225931 0.000000 0.6245273 0.2217094 0.1828395 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= 200 200 200 200 200 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 9870 NPrTT= 49869 LenC2= 8725 LenP2D= 27901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.04D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 200 200 201 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -856.082310829316 -855.928912417731 0.153398411585 -856.395678536575 -0.466766118843 -856.368336139982 0.027342396593 -856.501342402713 -0.133006262731 -856.565346173682 -0.064003770969 -856.566251832012 -0.000905658330 -856.566569721058 -0.000317889047 -856.566582054651 -0.000012333592 -856.566639639381 -0.000057584730 -856.566639045047 0.000000594334 -856.566639954826 -0.000000909779 -856.566640017391 -0.000000062565 -856.566640037996 -0.000000020606 -856.566640040352 -0.000000002356 -856.566640040532 -0.000000000180 -856.566640040550 -0.000000000018 -856.566640041 17 8.532446151673e+02 -4.579904008664e+03 1.581666620303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.38312664e-01 1.29034315e+00 3.51610421e-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 8 8 8 7 7 7 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 0.015944229 -0.042253813 -0.052870182 -0.024741444 0.026278135 0.059015494 -0.018644759 0.022351437 0.004508060 0.067316067 -0.015062099 -0.014379228 -0.003353151 0.004454730 0.010019625 0.006100186 -0.001632360 -0.007043222 0.006356675 -0.001701758 -0.007022698 0.000114927 0.013356232 -0.010303318 0.001882951 0.008065909 -0.007586742 -0.002996673 -0.010685099 0.005410503 -0.005072272 -0.002631320 0.003290252 0.004274525 0.006527582 -0.001185436 -0.014515253 0.036183729 0.059871177 0.033685427 -0.019784274 -0.054487143 -0.003555896 -0.018047725 0.001647072 -0.009906168 -0.011543295 -0.008850517 -0.041684032 0.004120551 0.009093192 -0.000494979 -0.002605069 0.002945816 0.001695423 0.000172864 0.001677274 0.000046490 -0.005336919 0.003749226 0.004396292 -0.006165826 -0.016205808 -0.004133583 0.000949824 -0.006341345 -0.000464952 0.006643228 0.004183465 0.000238762 -0.001131860 0.000894062 0.004137560 -0.000535952 -0.001623707 -0.002720584 -0.006013276 0.006163174 -0.001962462 0.004709477 0.003223340 0.000602788 -0.003816849 -0.001257877 -0.004514161 -0.001391493 -0.001257523 0.000858809 0.004144926 -0.006267206 -0.005327119 0.011693717 0.009176742 -0.001395147 0.005483716 0.000998132 0.001981288 -0.000661432 0.004997837 0.001129700 -0.006812658 0.007705042 -0.006478716 0.007880523 -0.002061271 0.001199250 -0.005203506 0.000173740 0.067316067 0.016616687 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -856.576176224380 -856.585858185377 -0.009681960997 -856.585762349309 0.000095836068 -856.585914372886 -0.000152023577 -856.585947983771 -0.000033610885 -856.586033540143 -0.000085556372 -856.586031382502 0.000002157641 -856.586034127544 -0.000002745041 -856.586034105962 0.000000021581 -856.586034137870 -0.000000031907 -856.586034141205 -0.000000003335 -856.586034141462 -0.000000000257 -856.586034141476 -0.000000000013 -856.586034141474 0.000000000002 -856.586034141 14 8.525838361904e+02 -4.521239689346e+03 1.552678389924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V -18.844630 -18.796576 -18.752200 -18.733883 -14.048359 -14.026877 -13.971040 -10.071449 -10.016384 -9.995489 -9.976803 -9.956779 -9.931734 -9.909868 -9.907327 -9.890621 -9.873068 -1.048504 -0.969985 -0.966600 -0.944345 -0.869226 -0.847835 -0.799515 -0.742375 -0.718167 -0.681383 -0.627174 -0.615136 -0.602517 -0.591089 -0.555260 -0.534183 -0.513130 -0.503478 -0.461908 -0.461202 -0.451238 -0.440742 -0.437429 -0.423844 -0.418183 -0.406130 -0.394521 -0.391549 -0.385355 -0.380357 -0.372444 -0.367659 -0.357368 -0.353441 -0.342318 -0.338354 -0.327913 -0.317485 -0.312084 -0.307517 -0.289537 -0.288014 -0.277803 -0.265252 -0.239681 -0.228128 -0.217812 -0.206868 -0.177371 -0.079456 -0.040272 -0.022989 0.005266 0.044385 0.061911 0.070701 0.077614 0.083995 0.090582 0.104604 0.116099 0.117310 0.119353 0.127364 0.132937 0.137643 0.145072 0.146816 0.156821 0.162168 0.163737 0.169536 0.175646 0.178940 0.182883 0.184512 0.193169 0.200221 0.208465 0.213785 0.222869 0.228039 0.236394 0.250151 0.253074 0.264242 0.267923 0.278022 0.283991 0.294955 0.299981 0.307362 0.317825 0.329095 0.333860 0.336760 0.343602 0.353990 0.359658 0.367330 0.384025 0.388595 0.395780 0.400381 0.434137 0.440915 0.447500 0.454223 0.459785 0.469210 0.476727 0.488043 0.499334 0.504562 0.512538 0.527650 0.551110 0.570565 0.576337 0.585649 0.599587 0.608067 0.629843 0.646906 0.653810 0.661054 0.697439 0.710101 0.713116 0.750024 0.759330 0.775070 0.786272 0.805981 0.816888 0.820469 0.849009 0.856462 0.866065 0.873266 0.899197 0.911181 0.921601 0.925654 0.959955 0.973783 0.983075 0.995252 1.005581 1.024378 1.030462 1.056948 1.074716 1.094029 1.110619 1.113729 1.137109 1.146309 1.170411 1.181998 1.225513 1.226364 1.246818 1.294176 1.321100 1.356773 1.381661 1.396161 1.434370 1.535044 1.558504 1.644385 1.688012 1.717844 22.346772 22.409996 22.433698 22.515396 22.549694 22.597797 22.630090 22.637264 22.655584 22.673892 31.459886 31.481391 31.507768 41.412855 41.496648 41.544853 41.568763 29.116445 29.116946 29.117748 29.117840 22.044956 22.044965 22.049881 15.957679 15.956687 15.957910 15.956934 15.957282 15.957850 15.960317 15.957258 15.957115 15.956634 2.511542 2.820496 2.433353 2.456798 2.125356 2.127534 1.826735 1.434482 1.616089 1.621151 1.550145 1.359786 1.716736 1.586405 1.770147 1.556746 1.519260 1.320306 1.267958 1.641045 1.163172 1.601920 2.042630 1.445216 1.509423 1.345676 1.458550 1.425916 1.382007 1.275222 2.106170 1.429891 1.613084 1.748224 1.595636 1.573694 1.325693 1.281191 1.412400 2.343518 1.283996 1.312951 1.315158 2.460908 1.971267 2.241476 2.097496 2.324498 1.758420 2.285858 2.172614 2.113202 1.614636 1.332743 1.410096 1.278534 1.395121 1.351201 1.344297 1.656924 1.237026 1.445318 1.467318 1.522989 1.499805 1.384937 1.393526 1.241138 1.157459 1.507276 1.346760 1.438014 1.305204 1.436762 1.400939 1.519442 1.416146 1.554150 1.285066 1.766285 1.410338 1.674535 1.555961 1.346265 1.825198 1.471337 1.317732 1.615217 1.889087 1.529141 1.625925 1.410772 1.784749 1.722889 1.476081 1.486705 1.996396 1.789522 1.829254 1.852926 2.654940 2.448131 1.922818 2.481112 2.253597 2.367172 2.581269 2.494825 1.942044 2.252201 2.612596 2.402927 2.213818 2.763704 2.457213 2.599558 2.121771 2.443357 2.294720 2.325314 2.296888 2.112121 2.283015 2.217495 2.100104 2.437556 2.257723 2.536656 2.182503 2.445418 2.651781 2.759611 2.630883 2.856457 2.701551 2.581749 2.710693 2.838643 2.826746 2.890207 2.920869 2.879915 2.869378 2.812048 3.200647 2.984817 2.832045 2.867754 2.916865 2.814347 2.845741 2.698663 2.712579 2.718068 2.812369 2.734927 2.744385 2.746251 2.777697 2.714976 2.881378 2.773811 2.724245 2.807915 2.916517 2.871434 3.149630 3.157540 3.745406 3.829484 4.680279 5.153983 5.157555 5.154329 57.406546 57.409785 57.407177 57.413111 57.386698 57.386092 57.399854 57.397451 57.387681 57.376278 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13251 0.85920 0.97105 0.86253 1.28462 1.03929 1.05458 0.45188 0.30290 0.32060 1.13251 0.85921 0.96914 0.86839 1.23047 1.11721 1.03203 0.44682 0.38724 0.26131 1.13235 0.85943 0.95155 0.88272 1.18929 1.11200 1.14939 0.42857 0.34994 0.39429 1.13256 0.85912 0.98044 0.85307 1.05675 1.17534 1.13833 0.20941 0.40744 0.39821 1.15917 0.83111 0.82365 0.72291 0.99774 1.07441 1.03878 0.16227 0.33312 0.23901 1.15913 0.83116 0.82307 0.70783 0.95856 1.08799 1.07713 0.10930 0.33408 0.29747 1.15934 0.83115 0.84121 0.74189 1.04659 1.00719 1.01570 0.33931 0.27124 0.26952 1.17435 0.81413 0.72610 0.64839 0.92084 0.83586 0.88724 0.20493 0.04444 0.17167 1.17437 0.81420 0.72576 0.54790 0.86043 0.87388 0.86350 0.01945 0.10617 0.04985 1.17429 0.81401 0.72512 0.63679 0.81121 0.85739 0.94466 0.01960 0.01135 0.16239 1.17424 0.81432 0.72253 0.70636 0.85673 0.93263 0.92125 0.12610 0.21901 0.23374 1.17427 0.81433 0.72466 0.69572 0.90121 0.91651 0.88285 0.20607 0.24389 0.16152 1.17455 0.81401 0.78885 0.26896 0.88776 0.80227 0.78622 0.08312 0.11226 0.09041 1.17460 0.81413 0.79539 0.25128 0.83684 0.80178 0.82621 0.09657 0.10595 0.07602 1.17423 0.81430 0.73672 0.63529 0.78366 0.93178 0.95948 0.02534 0.15403 0.17328 1.17429 0.81424 0.72809 0.65704 0.88030 0.89070 0.87569 0.18991 0.17948 0.13476 1.17469 0.81397 0.81121 0.23910 0.88457 0.76710 0.76956 0.08454 0.12558 0.14578 0.51186 0.26286 0.51444 0.27002 0.51660 0.29085 0.50674 0.24277 0.51133 0.28534 0.51086 0.28593 0.50676 0.22010 0.51146 0.28058 0.51169 0.27658 0.51032 0.26469 0.48496 0.19077 0.48365 0.13971 0.50234 0.21932 0.50078 0.21388 0.51249 0.26479 0.51004 0.24414 0.50269 0.22681 0.49849 0.21204 0.46769 0.13482 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 O O O N N N 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 -0.279163 -0.304325 -0.449512 -0.210682 -0.382161 -0.385719 -0.523152 -0.427937 -0.035506 -0.156831 -0.706904 -0.721014 0.191576 0.221216 -0.388107 -0.524509 0.183904 0.225284 0.215544 0.192545 0.250490 0.203327 0.203216 0.273134 0.207959 0.211732 0.224995 0.324270 0.376645 0.278335 0.285346 0.222723 0.245821 0.270499 0.289468 0.397495 0.00000 8.62376850e-01 1.23885921e+00 3.25198022e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1919 3.1489 0.8266 3.9247 -123.7861 -100.9485 -100.3085 3.0076 8.4709 -1.4380 -15.4384 7.3992 8.0392 3.0076 8.4709 -1.4380 59.0257 -26.0686 -0.6057 50.3247 58.2183 7.6599 38.4476 -3.1426 19.6531 24.2108 -6187.3349 -1899.0587 -593.1380 -286.0792 -422.7815 -271.2310 -147.8381 -245.0743 -97.6837 -1271.5637 -858.8527 -401.6683 -34.3009 -129.1849 -6.5580 0 -856.5860341 2.334E-9 2.385E-5 -11.4780946,5.5011531,5.9769415,2.2360976,6.297896,-1.0691065 C01 [X(C10H19N3O4)] 0.8623769 1.2388592 0.325198 @ -0.000026634 0.000027854 0.000002460 0.000011694 -0.000016974 -0.000035335 0.000001364 0.000024932 -0.000010267 -0.000011519 0.000029358 0.000030658 0.000030595 0.000042291 -0.000028685 0.000002159 -0.000078840 0.000010793 0.000003501 0.000010201 -0.000011430 0.000010398 -0.000004501 -0.000012834 0.000003333 -0.000005206 0.000011289 -0.000044713 0.000010398 -0.000017383 0.000032822 0.000001811 0.000001293 0.000011605 0.000004443 0.000010350 0.000025811 -0.000030633 -0.000017947 -0.000012861 0.000004659 0.000030869 -0.000086534 -0.000061340 0.000026936 -0.000001634 -0.000011520 0.000012543 0.000094354 -0.000031605 -0.000021300 -0.000012385 0.000003255 0.000019139 -0.000004978 0.000001808 -0.000008723 0.000000201 0.000004899 0.000002100 0.000004705 0.000002811 0.000017137 -0.000000099 -0.000001909 0.000011800 -0.000001158 0.000001202 0.000007366 -0.000018274 -0.000008969 -0.000006894 -0.000002832 0.000004568 -0.000005128 -0.000008036 -0.000009035 0.000002448 0.000004287 -0.000006749 0.000006010 -0.000007404 -0.000019065 0.000014793 0.000047582 0.000019412 0.000000941 -0.000062131 0.000034255 -0.000021776 0.000026126 0.000049430 -0.000028556 -0.000003793 0.000003563 0.000010676 -0.000006951 0.000013687 -0.000007932 -0.000001713 -0.000003171 -0.000009097 0.000008708 0.000004645 0.000008406 -0.000005598 -0.000009965 0.000005277 226.1246999999999 AuxInfo=1/0/N:11,12,8,16,15,9,10,14,17,13,7,6,5,2,3,4,1/E:(1,2)/CRV:8.3,9.3,10.3,14.1,16.1,17.1/rA:36O1O1OO1NNNCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s8;s9;s9;s1s6s10;s2s5;s6;s7s14;s3s4s15;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s5;s6;s15;s15;s16;s16;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000259586 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H19N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.1246999999999 0 1 AuxInfo=1/0/N:11,12,8,16,15,9,10,14,17,13,7,6,5,2,3,4,1/E:(1,2)/CRV:8.3,9.3,10.3,14.1,16.1,17.1/rA:36O1O1OO1NNNCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s8;s9;s9;s1s6s10;s2s5;s6;s7s14;s3s4s15;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s5;s6;s15;s15;s16;s16;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32043.inp" -scrdir="/scratch/" chk=000259586-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 000259586 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 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 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 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| 0.000326 0.000078 0.078175 0.028568 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.838547e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1259.3914307275 208 484 208 66 66 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 0 226.1246999999999 AuxInfo=1/0/N:11,12,8,16,15,9,10,14,17,13,7,6,5,2,3,4,1/E:(1,2)/CRV:8.3,9.3,10.3,14.1,16.1,17.1/rA:36O1O1OO1NNNCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s8;s9;s9;s1s6s10;s2s5;s6;s7s14;s3s4s15;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s5;s6;s15;s15;s16;s16;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.714054 0.000000 4.851754 6.837496 0.000000 5.229123 8.401976 2.328138 0.000000 2.727809 2.332769 6.103335 7.281704 0.000000 2.321518 4.864071 2.620756 3.673082 3.650138 0.000000 5.872425 2.881115 9.195525 10.344461 3.742586 6.901501 0.000000 3.375831 3.894294 4.999681 6.501612 2.546586 3.176727 6.084971 0.000000 4.833094 4.055090 5.388070 7.258799 3.564187 4.148936 6.574491 1.555393 0.000000 2.469167 2.884833 4.749538 6.128394 1.468228 2.468857 5.009523 1.572725 2.649392 0.000000 5.597409 3.383326 6.644201 8.560683 3.580899 5.221174 5.769295 2.587254 1.546768 3.212914 0.000000 5.275059 4.483758 4.441537 6.574572 4.389235 3.893923 7.274229 2.570870 1.548965 3.183722 2.553679 0.000000 1.272540 4.078829 3.981626 4.884194 2.425247 1.375498 5.832730 2.545358 3.832725 1.544275 4.686003 4.074845 0.000000 3.917763 1.272319 6.945275 8.258456 1.381345 4.642381 2.538764 3.578271 4.168553 2.506845 3.691292 4.889910 3.571806 0.000000 2.818422 6.199892 2.423343 2.457492 4.874766 1.463104 7.997819 4.469819 5.498982 3.846929 6.654988 5.170411 2.471368 5.898962 0.000000 4.713267 2.470009 8.348177 9.461079 2.479127 5.921998 1.466652 4.844900 5.514194 3.876873 4.880595 6.385405 4.726849 1.551807 7.043762 0.000000 4.306215 7.201581 1.405190 1.245320 6.133710 2.489095 9.247160 5.332859 6.069383 4.930260 7.335923 5.402414 3.774393 7.091887 1.518063 8.351007 0.000000 3.582964 4.169716 5.989854 7.303710 2.544516 4.002089 5.945779 1.106519 2.190239 2.178434 2.821096 3.521783 3.106562 3.602197 5.191914 4.592444 6.183823 0.000000 3.295040 4.864328 4.370800 5.730720 3.355951 2.814044 7.034864 1.108431 2.169478 2.200210 3.518532 2.784841 2.504239 4.522243 3.893505 5.770756 4.632020 1.776723 0.000000 5.478811 5.086154 5.873732 7.676954 4.417309 4.848840 7.475158 2.139209 1.111218 3.551740 2.162032 2.157039 4.577664 5.109061 6.078538 6.348173 6.554978 2.455764 2.412532 0.000000 3.274497 2.406748 4.557680 6.203233 2.071627 2.650096 4.951160 2.210683 2.672144 1.106195 3.046640 2.769816 2.186228 2.543324 4.089801 4.072669 4.969685 3.009095 2.852284 3.734997 0.000000 5.727660 3.658646 7.431873 9.200295 3.562960 5.768116 5.580817 2.829336 2.201837 3.545586 1.106390 3.521305 5.016279 3.681833 7.170429 4.594546 7.989857 2.612206 3.806199 2.508479 3.656857 0.000000 6.644267 4.137640 7.160566 9.213131 4.659049 6.053994 6.532669 3.541622 2.193381 4.233300 1.106210 2.783822 5.668427 4.640754 7.474327 5.787139 8.001495 3.815032 4.342974 2.501266 3.921661 1.787592 0.000000 5.368074 2.366444 6.568884 8.474030 3.125643 5.020371 4.904255 2.892724 2.206746 2.934139 1.104960 2.845745 4.448891 2.918620 6.483214 4.175581 7.229820 3.236007 3.903497 3.098683 2.516511 1.787447 1.788430 0.000000 5.132798 5.279962 3.614493 5.713845 4.837769 3.487319 8.015810 2.786964 2.211363 3.461304 3.526872 1.107737 3.951015 5.550956 4.567827 7.051410 4.604597 3.791590 2.545517 2.530275 3.214086 4.383725 3.809603 3.860992 0.000000 5.075436 3.826570 4.242598 6.409122 4.096997 3.604620 6.684073 2.915486 2.210632 2.945332 2.811687 1.107531 3.826884 4.406809 4.928076 5.946410 5.205006 3.922076 3.273568 3.096630 2.188750 3.845355 3.121260 2.655188 1.798260 0.000000 6.376859 5.116350 5.165667 7.385412 5.325195 4.951718 7.931376 3.527540 2.195799 4.223311 2.808560 1.105215 5.177436 5.672127 6.180246 7.133839 6.260769 4.356977 3.756930 2.479145 3.732641 3.810322 2.583424 3.211782 1.787451 1.774723 0.000000 2.319094 3.236551 6.464071 7.346188 1.026577 3.882599 3.988138 3.018957 4.275204 2.113751 4.413635 5.185070 2.521447 2.092084 4.896190 2.622348 6.281363 2.770309 3.633954 4.991583 2.940214 4.236370 5.513475 4.079863 5.501126 4.980156 6.162887 0.000000 3.239633 4.777012 2.154344 3.835655 3.970524 1.022885 7.129441 3.143529 3.737473 2.618768 4.835800 3.148315 2.096447 4.808386 2.140470 6.227017 2.590629 4.143165 2.832031 4.466647 2.448032 5.545466 5.535141 4.648084 2.710884 2.797832 4.139801 4.422810 0.000000 2.948589 6.310033 3.140757 2.766182 5.093000 2.134186 7.828791 5.201308 6.277434 4.296277 7.286318 5.964906 2.867673 5.986350 1.108698 7.001255 2.132980 5.869864 4.776651 6.957171 4.474843 7.782871 8.142584 6.971008 5.474594 5.563655 6.982001 5.047030 2.845587 0.000000 2.686702 6.736883 3.186185 2.758404 5.084299 2.120354 8.364781 4.572363 5.763708 4.159448 6.985184 5.657982 2.713512 6.257227 1.106480 7.287948 2.144818 5.115066 3.862243 6.201125 4.652355 7.366603 7.853732 6.931384 5.007156 5.588013 6.686564 4.913827 2.921237 1.760246 0.000000 4.267990 3.303188 8.374903 9.226813 2.621908 5.836475 2.110545 5.092238 6.020430 4.054268 5.615075 6.906907 4.572558 2.194403 6.789480 1.106813 8.191769 4.777388 5.881719 6.815337 4.444669 5.302795 6.600590 4.993521 7.438150 6.496485 7.756058 2.344407 6.312821 6.656936 6.923512 0.000000 5.264582 3.013759 8.948078 10.128170 2.889511 6.522793 2.103644 4.914411 5.483568 4.273571 4.702567 6.554834 5.277731 2.158584 7.696795 1.108161 8.997332 4.456288 5.890656 6.180789 4.573455 4.185003 5.563924 4.167665 7.273772 6.271386 7.227664 2.981314 6.799011 7.769027 7.851120 1.773726 0.000000 5.786479 3.119412 8.982453 10.020016 4.000820 6.751825 1.026782 6.421397 6.983453 5.160914 6.315215 7.517913 5.778834 2.873579 7.742069 2.089401 8.973147 6.408263 7.294707 7.951677 5.022504 6.262623 7.094481 5.380321 8.191130 6.818553 8.221668 4.221783 7.008255 7.444477 8.175303 2.407912 2.979843 0.000000 6.442470 2.657398 9.343337 10.685521 4.084258 7.196909 1.027510 6.183203 6.427078 5.208914 5.443146 7.062392 6.216444 2.738166 8.391434 2.076883 9.544712 6.108448 7.196650 7.333381 4.983901 5.312008 6.069641 4.526214 7.902656 6.450866 7.597833 4.535108 7.283484 8.291586 8.834333 2.981341 2.459350 1.679634 0.000000 5.829478 7.698570 0.994442 2.423532 7.069632 3.615015 10.115958 5.853865 6.097317 5.695988 7.366550 5.014504 4.974364 7.878379 3.292202 9.302528 1.980694 6.856465 5.188978 6.504411 5.447253 8.201375 7.782438 7.328068 4.129925 4.859396 5.587467 7.451969 3.103116 3.928981 3.975179 9.353938 9.899881 9.887831 10.225931 0.000000 C10H19N3O4 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 0 226.1246999999999 AuxInfo=1/0/N:11,12,8,16,15,9,10,14,17,13,7,6,5,2,3,4,1/E:(1,2)/CRV:8.3,9.3,10.3,14.1,16.1,17.1/rA:36O1O1OO1NNNCCCCCC3C3CCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s5s8;s9;s9;s1s6s10;s2s5;s6;s7s14;s3s4s15;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s5;s6;s15;s15;s16;s16;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6245273 0.2217094 0.1828395 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= 9870 NPrTT= 49869 LenC2= 8725 LenP2D= 27901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.04D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 202 202 202 202 202 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -856.091254209727 -855.810069117396 0.281185092331 -856.383744153156 -0.573675035760 -856.303382474634 0.080361678522 -856.537627603038 -0.234245128404 -856.582588390485 -0.044960787447 -856.585666556767 -0.003078166282 -856.586106222175 -0.000439665409 -856.586153571468 -0.000047349293 -856.586157464109 -0.000003892641 -856.586029392933 0.000128071176 -856.586029560115 -0.000000167181 -856.586029569416 -0.000000009301 -856.586029705764 -0.000000136348 -856.586029731590 -0.000000025826 -856.586029731909 -0.000000000319 -856.586029731996 -0.000000000087 -856.586029731981 0.000000000016 -856.586029732 18 8.525839254083e+02 -4.521239839638e+03 1.552678453771e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 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= 21736 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812848. 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= 21736 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= 9.37D-15 1.00D-09 XBig12= 1.71D+02 4.36D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.37D-15 1.00D-09 XBig12= 7.36D+01 3.50D+00. 108 vectors produced by pass 2 Test12= 9.37D-15 1.00D-09 XBig12= 1.88D-01 1.17D-01. 108 vectors produced by pass 3 Test12= 9.37D-15 1.00D-09 XBig12= 1.32D-04 1.29D-03. 59 vectors produced by pass 4 Test12= 9.37D-15 1.00D-09 XBig12= 9.04D-09 1.22D-05. 6 vectors produced by pass 5 Test12= 9.37D-15 1.00D-09 XBig12= 9.07D-13 1.05D-07. 1 vectors produced by pass 6 Test12= 9.37D-15 1.00D-09 XBig12= 2.24D-16 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 498 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.961 -2.555 140.064 -1.120 -11.782 115.122 248.313 3.093 228.179 -7.563 -42.957 223.153 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2307.300S 2018-02-20T22:37:13.000+01:00 -18.84462 -18.79657 -18.75219 -18.73389 -14.04837 -14.02688 -13.97105 -10.07144 -10.01638 -9.99549 -9.97680 -9.95677 -9.93173 -9.90987 -9.90732 -9.89062 -9.87306 -1.04850 -0.96998 -0.96660 -0.94435 -0.86923 -0.84784 -0.79952 -0.74237 -0.71817 -0.68138 -0.62717 -0.61514 -0.60251 -0.59109 -0.55526 -0.53418 -0.51313 -0.50348 -0.46190 -0.46120 -0.45124 -0.44074 -0.43743 -0.42384 -0.41818 -0.40613 -0.39452 -0.39155 -0.38536 -0.38036 -0.37244 -0.36766 -0.35737 -0.35344 -0.34232 -0.33836 -0.32792 -0.31748 -0.31209 -0.30751 -0.28954 -0.28801 -0.27780 -0.26525 -0.23968 -0.22812 -0.21781 -0.20687 -0.17738 -0.07945 -0.04027 -0.02299 0.00527 0.04440 0.06191 0.07070 0.07761 0.08400 0.09059 0.10461 0.11610 0.11731 0.11935 0.12736 0.13293 0.13764 0.14507 0.14682 0.15683 0.16217 0.16375 0.16954 0.17566 0.17894 0.18289 0.18451 0.19317 0.20022 0.20846 0.21376 0.22287 0.22804 0.23641 0.25017 0.25307 0.26425 0.26790 0.27802 0.28399 0.29495 0.29998 0.30733 0.31782 0.32909 0.33388 0.33677 0.34360 0.35399 0.35967 0.36735 0.38403 0.38860 0.39580 0.40040 0.43416 0.44093 0.44753 0.45426 0.45978 0.46921 0.47670 0.48804 0.49931 0.50457 0.51252 0.52764 0.55113 0.57055 0.57632 0.58564 0.59960 0.60805 0.62987 0.64689 0.65381 0.66105 0.69745 0.71009 0.71310 0.75001 0.75936 0.77508 0.78627 0.80597 0.81687 0.82044 0.84899 0.85647 0.86605 0.87326 0.89919 0.91117 0.92159 0.92564 0.95995 0.97377 0.98308 0.99525 1.00559 1.02440 1.03047 1.05692 1.07471 1.09403 1.11062 1.11371 1.13711 1.14631 1.17041 1.18200 1.22551 1.22637 1.24681 1.29418 1.32110 1.35676 1.38165 1.39615 1.43439 1.53504 1.55852 1.64440 1.68802 1.71783 22.34678 22.41000 22.43370 22.51540 22.54970 22.59779 22.63010 22.63727 22.65559 22.67389 31.45987 31.48138 31.50777 41.41287 41.49665 41.54485 41.56876 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 O O O N N N 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 -0.279176 -0.304324 -0.449545 -0.210705 -0.382196 -0.385869 -0.523147 -0.428007 -0.035386 -0.156647 -0.706902 -0.721228 0.191730 0.221181 -0.388000 -0.524544 0.183937 0.225295 0.215545 0.192549 0.250361 0.203326 0.203199 0.273118 0.208010 0.211758 0.225025 0.324272 0.376687 0.278307 0.285324 0.222742 0.245831 0.270506 0.289486 0.397485 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N N N C C C C C C C C C C -0.279176 -0.304324 -0.052060 -0.210705 -0.057923 -0.009182 0.036845 0.012834 0.157163 0.093714 -0.027260 -0.076435 0.191730 0.221181 0.175631 -0.055970 0.183937 0.00000 -1.06728467e+00 1.11472915e+00 -4.64837810e-02 1.71961096e+02 -2.55465163e+00 1.40063849e+02 -1.12003891e+00 -1.17816665e+01 1.15122165e+02 -19.4287 -0.0001 0.0007 0.0007 2.3712 6.7717 9.1135 11.7588 38.4837 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 -16.3073 7.9908 38.4423 38.7140 51.7502 62.1961 67.1292 80.9496 109.8432 113.6931 156.5039 186.7423 207.2078 222.6650 227.1897 243.8041 255.1900 273.9010 295.7898 311.4889 337.7847 365.9786 383.6668 466.6473 491.8224 517.4899 544.8626 550.2740 564.8183 610.6585 632.8778 650.7979 662.1118 684.6539 722.8023 764.4427 801.2648 818.1118 863.7072 887.0753 902.3915 922.2033 950.7505 956.4539 967.7770 978.4630 993.0268 1061.2386 1078.5591 1100.0812 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1.2179 1.2069 1.0886 1.1027 1.0771 1.0493 1.6447 1.0770 1.1299 2.0203 1.0700 8.0511 5.9577 1.0811 9.3135 1.0781 1.0371 1.0369 1.0609 1.0655 1.0637 1.0840 1.0957 1.1015 1.0999 1.0996 1.0992 1.0977 1.1001 1.0456 1.0765 1.0646 1.0784 1.0953 0.0005 0.0002 0.0048 0.0033 0.0116 0.0081 0.0082 0.0176 0.0247 0.0254 0.0472 0.0611 0.0776 0.0431 0.0388 0.0776 0.0528 0.1424 0.2992 0.2518 0.1723 0.1734 0.2170 0.5314 0.2692 0.4334 0.6724 0.5927 0.7361 0.2570 0.3144 0.3630 0.7161 1.2100 0.8380 0.9206 1.2778 1.5057 0.8945 0.9229 1.4278 0.6177 1.5492 0.9244 1.1282 1.1579 1.4169 2.1326 1.3945 2.3411 1.2693 1.7293 1.2884 1.8135 1.6783 0.9739 1.3129 1.3719 1.2987 1.3733 1.9101 1.6615 1.3719 1.4204 1.5765 1.4894 1.5599 1.4049 1.3702 1.4025 1.3303 1.3667 1.3529 1.3315 2.1178 1.3900 1.4785 2.6589 1.4226 12.1666 9.1898 1.7593 15.6064 5.5594 5.3572 5.3907 5.5540 5.5845 5.5984 5.8438 5.9525 6.0009 6.0001 6.0287 6.0777 6.0903 6.1326 7.2855 7.6897 7.8356 7.9670 8.1572 0.3285 0.1562 4.0428 1.4741 3.2581 0.7242 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