Gaussian 09 GINC-KIMIK2069 CBGUSER 000004805 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 282.1415999999998 0 1 AuxInfo=1/0/N:19,20,17,18,10,11,14,15,9,16,13,21,12,8,4,5,3,6,7,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1,19.1,21.1/rA:34OO1O1OO1OO1NCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s10;s1s2s9;s3s8;s13;s14;s4s5s11;s14;s15;s17;s18s19;s6s7s15;s9;s10;s10;s11;s11;s8;s17;s18;s19;s20;s1;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16450.inp" -scrdir="/scratch/" chk=000004805.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000004805 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 16 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 2 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 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 1 1 2 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 13 14 14 15 15 17 17 18 18 19 19 20 12 32 12 13 16 33 16 21 34 21 9 13 27 10 12 22 11 23 24 16 25 26 14 15 17 18 21 19 28 20 29 20 30 31 1.3589 0.981 1.2243 1.2283 1.3589 0.981 1.2232 1.3602 0.9809 1.2338 1.4409 1.3882 1.0166 1.5335 1.5148 1.0977 1.534 1.098 1.0979 1.5134 1.0956 1.0957 1.4856 1.3802 1.3815 1.395 1.457 1.3949 1.0861 1.3949 1.0869 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 16 21 9 9 13 8 8 8 10 10 12 9 9 9 11 11 23 10 10 10 16 16 25 1 1 2 3 3 8 13 13 15 14 14 18 4 4 5 14 14 19 15 15 20 17 17 20 18 18 19 6 6 7 1 4 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 32 33 34 13 27 27 10 12 22 12 22 22 11 23 24 23 24 24 16 25 26 25 26 26 2 9 9 8 14 14 15 17 17 18 21 21 5 11 11 19 28 28 20 29 29 20 30 30 19 31 31 7 15 15 111.8666 111.8582 111.8507 122.5567 118.5289 118.8929 112.7253 107.6117 107.2813 113.8038 108.5572 106.4926 115.8254 108.8768 108.9774 108.5101 108.3352 105.861 113.7784 109.5216 109.6408 107.5723 107.4515 108.7411 122.8498 111.9254 125.1991 124.7484 119.2477 115.9941 120.2862 117.6583 122.0555 118.9788 122.3149 118.7063 122.8892 111.5985 125.4843 118.9567 121.4368 119.6065 120.0072 121.8227 118.1649 120.0038 119.9977 119.9984 119.998 120.0287 119.973 122.3078 112.3731 125.319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 33 33 34 34 13 13 13 27 27 27 9 9 27 27 8 8 8 12 12 12 22 22 22 8 8 10 10 22 22 9 9 9 23 23 23 24 24 24 10 10 25 25 26 26 3 3 8 8 13 13 17 17 13 13 15 15 14 14 21 21 14 14 18 18 14 14 28 28 15 15 29 29 17 17 30 30 1 1 4 4 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 12 12 16 16 21 21 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 20 2 9 5 11 7 15 10 12 22 10 12 22 3 14 3 14 11 23 24 11 23 24 11 23 24 1 2 1 2 1 2 16 25 26 16 25 26 16 25 26 4 5 4 5 4 5 15 17 15 17 18 21 18 21 19 28 19 28 20 29 20 29 6 7 6 7 20 30 20 30 19 31 19 31 18 31 18 31 -0.7313 -178.9753 0.6979 178.8693 -0.0645 179.9932 88.6877 -145.0098 -30.7614 -89.6095 36.6931 150.9415 0.0122 -178.8384 178.3034 -0.5472 62.4742 -60.0887 -175.1143 -60.4336 177.0035 61.9779 -178.8187 58.6184 -56.4072 170.8591 -7.3356 -63.477 118.3284 56.0856 -122.109 -179.4821 60.1036 -59.137 -56.7257 -177.14 63.6195 57.7671 -62.6472 178.1122 -177.5771 0.5372 -56.0726 122.0417 60.8531 -121.0326 -88.8633 91.0874 90.0543 -89.995 179.9509 -0.0548 0.0024 179.9968 -179.9531 0.0147 -0.0033 179.9645 0.0034 -179.1484 -179.9912 0.857 -150.0493 30.0105 29.9451 -149.9951 -0.0016 179.9488 -179.97 -0.0196 -0.0082 -179.8098 179.1743 -0.6272 0.0073 179.809 -179.9431 -0.1414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 204 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 10100 LenP2D= 32385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.49D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00087 0.00309 0.00384 0.00483 0.00792 0.01007 0.01306 0.01940 0.02018 0.02128 0.02150 0.02155 0.02161 0.02198 0.02210 0.02220 0.02224 0.02242 0.02395 0.02913 0.03583 0.03880 0.04139 0.04605 0.04704 0.04915 0.05072 0.05219 0.05941 0.05993 0.07291 0.08389 0.09406 0.12052 0.13069 0.14538 0.15721 0.15836 0.15953 0.16001 0.16002 0.16030 0.16245 0.17667 0.20367 0.21668 0.21792 0.22051 0.22453 0.22690 0.22891 0.23504 0.23934 0.24254 0.25061 0.25135 0.25208 0.25507 0.26081 0.26953 0.28497 0.29653 0.31228 0.31324 0.32890 0.33870 0.33920 0.34069 0.34117 0.34594 0.35211 0.35246 0.35271 0.35350 0.35464 0.37192 0.40035 0.42783 0.43742 0.44427 0.44928 0.46302 0.47098 0.47870 0.48974 0.50784 0.51212 0.51275 0.52091 0.53100 0.56429 0.83302 0.87076 0.91746 0.93349 RFO step: Lambda=-1.23766185D-08. 1 2 0.00058964 0.00000015 0.00000008 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 2.62683 1.88119 2.36841 2.39864 2.65775 1.88186 2.36295 2.64768 1.87994 2.37191 2.77614 2.60194 1.93691 2.95013 2.88015 2.09249 2.90815 2.08338 2.08615 2.85944 2.09282 2.09063 2.87233 2.69501 2.67346 2.68141 2.81312 2.67045 2.06980 2.66355 2.06582 2.67128 2.06982 2.06894 1.91753 1.89865 1.89881 2.12088 2.04659 2.11470 1.98466 1.87150 1.90341 1.94583 1.86153 1.89526 1.97290 1.87000 1.88897 1.91661 1.93564 1.87608 1.95313 1.96577 1.92240 1.87911 1.87720 1.86170 2.14423 1.94645 2.19236 2.14668 2.11975 2.01409 2.14254 2.05743 2.07654 2.09340 2.09410 2.09462 2.12246 1.93585 2.22488 2.10882 2.08130 2.09287 2.10277 2.07160 2.10878 2.09517 2.09012 2.09786 2.08948 2.09474 2.09896 2.11655 1.96487 2.20148 -0.00578 3.11882 0.01567 -3.12586 0.00919 3.12704 1.21463 -2.90929 -0.86021 -1.87901 0.28025 2.32933 0.04470 3.10885 3.13648 -0.08256 0.99336 -1.12037 -3.13871 -1.12496 3.04449 1.02616 3.09199 0.97826 -1.04007 2.98271 -0.17644 -1.11760 2.00643 0.92831 -2.23084 3.07904 0.95906 -1.11688 -1.11702 3.04618 0.97024 0.95397 -1.16602 3.04123 -3.06784 0.07383 -0.89864 2.24303 1.10172 -2.03980 -1.32385 1.69243 1.89387 -1.37303 2.99655 -0.19467 -0.01842 3.07354 -3.01629 0.10386 0.00487 3.12502 0.01675 -3.13402 -3.07519 0.05722 2.89578 -0.27094 -0.29548 2.82098 0.01059 -3.14095 -3.10942 0.02222 -0.00122 3.13753 -3.13344 0.00531 -0.01242 3.13201 3.13916 0.00041 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00003 -0.00001 -0.00003 0.00002 0.00002 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00007 0.00005 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00002 0.00003 -0.00003 -0.00017 -0.00017 -0.00018 -0.00022 -0.00021 -0.00023 0.00001 0.00003 0.00006 0.00008 -0.00011 -0.00010 -0.00014 -0.00010 -0.00010 -0.00013 -0.00008 -0.00008 -0.00011 0.00018 0.00014 0.00019 0.00014 0.00018 0.00013 0.00006 0.00007 0.00004 0.00006 0.00007 0.00004 0.00009 0.00010 0.00007 0.00052 0.00053 0.00050 0.00051 0.00056 0.00058 0.00078 0.00068 0.00076 0.00066 -0.00016 -0.00026 -0.00007 -0.00016 0.00016 0.00013 0.00006 0.00003 0.00003 0.00000 0.00012 0.00010 -0.00016 -0.00022 -0.00025 -0.00032 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00005 0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00003 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00002 0.00002 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00006 -0.00002 0.00005 -0.00006 0.00003 0.00005 -0.00006 0.00004 0.00006 0.00000 -0.00010 -0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00003 -0.00003 -0.00003 0.00003 0.00001 0.00000 -0.00004 0.00004 0.00000 0.00000 -0.00004 0.00003 0.00012 -0.00010 -0.00001 -0.00001 0.00005 -0.00004 -0.00005 0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00003 0.00000 0.00019 0.00001 0.00013 -0.00004 0.00008 -0.00025 -0.00018 -0.00031 -0.00091 -0.00085 -0.00098 -0.00018 -0.00031 0.00051 0.00038 0.00001 0.00004 0.00000 0.00001 0.00004 0.00000 0.00010 0.00013 0.00009 0.00043 0.00063 0.00049 0.00069 0.00047 0.00067 0.00014 0.00010 0.00015 0.00012 0.00009 0.00013 0.00012 0.00009 0.00013 -0.00035 -0.00023 -0.00035 -0.00023 -0.00033 -0.00021 -0.00061 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0.00017 0.00002 0.00015 -0.00001 0.00005 -0.00042 -0.00035 -0.00050 -0.00113 -0.00106 -0.00121 -0.00016 -0.00027 0.00057 0.00046 -0.00010 -0.00006 -0.00013 -0.00010 -0.00006 -0.00013 0.00002 0.00005 -0.00002 0.00061 0.00077 0.00068 0.00084 0.00064 0.00080 0.00020 0.00017 0.00019 0.00018 0.00016 0.00018 0.00021 0.00019 0.00021 0.00017 0.00031 0.00014 0.00028 0.00023 0.00037 0.00016 0.00015 0.00027 0.00025 -0.00009 -0.00012 -0.00007 -0.00010 0.00009 0.00003 0.00008 0.00002 0.00001 -0.00001 0.00004 0.00001 0.00026 0.00032 0.00023 0.00030 -0.00002 -0.00004 0.00004 0.00001 0.00004 0.00000 0.00006 0.00003 -0.00004 0.00000 -0.00002 0.00002 2.62687 1.88119 2.36841 2.39865 2.65772 1.88187 2.36297 2.64769 1.87993 2.37191 2.77614 2.60195 1.93691 2.95016 2.88015 2.09252 2.90821 2.08335 2.08613 2.85946 2.09281 2.09062 2.87229 2.69502 2.67346 2.68139 2.81311 2.67044 2.06980 2.66355 2.06581 2.67128 2.06982 2.06894 1.91750 1.89869 1.89879 2.12095 2.04652 2.11473 1.98472 1.87142 1.90347 1.94590 1.86153 1.89514 1.97287 1.87001 1.88899 1.91659 1.93562 1.87612 1.95313 1.96573 1.92234 1.87916 1.87723 1.86175 2.14420 1.94648 2.19237 2.14669 2.11973 2.01410 2.14260 2.05738 2.07653 2.09340 2.09412 2.09459 2.12241 1.93593 2.22485 2.10882 2.08130 2.09286 2.10278 2.07160 2.10877 2.09517 2.09012 2.09786 2.08947 2.09475 2.09896 2.11653 1.96487 2.20150 -0.00575 3.11900 0.01569 -3.12571 0.00918 3.12709 1.21421 -2.90964 -0.86071 -1.88014 0.27919 2.32813 0.04453 3.10858 3.13705 -0.08210 0.99327 -1.12043 -3.13884 -1.12506 3.04443 1.02602 3.09201 0.97831 -1.04010 2.98333 -0.17567 -1.11691 2.00727 0.92895 -2.23005 3.07924 0.95923 -1.11669 -1.11684 3.04634 0.97042 0.95418 -1.16583 3.04144 -3.06767 0.07414 -0.89849 2.24331 1.10195 -2.03943 -1.32369 1.69258 1.89414 -1.37277 2.99646 -0.19479 -0.01849 3.07344 -3.01620 0.10389 0.00494 3.12504 0.01676 -3.13403 -3.07516 0.05724 2.89604 -0.27062 -0.29525 2.82128 0.01057 -3.14099 -3.10938 0.02224 -0.00118 3.13754 -3.13338 0.00534 -0.01246 3.13201 3.13915 0.00044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.002639 0.000590 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.170567e-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 1 1 2 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 13 14 14 15 15 17 17 18 18 19 19 20 12 32 12 13 16 33 16 21 34 21 9 13 27 10 12 22 11 23 24 16 25 26 14 15 17 18 21 19 28 20 29 20 30 31 1.3901 0.9955 1.2533 1.2693 1.4064 0.9958 1.2504 1.4011 0.9948 1.2552 1.4691 1.3769 1.025 1.5611 1.5241 1.1073 1.5389 1.1025 1.1039 1.5132 1.1075 1.1063 1.52 1.4261 1.4147 1.4189 1.4886 1.4131 1.0953 1.4095 1.0932 1.4136 1.0953 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 12 16 21 9 9 13 8 8 8 10 10 12 9 9 9 11 11 23 10 10 10 16 16 25 1 1 2 3 3 8 13 13 15 14 14 18 4 4 5 14 14 19 15 15 20 17 17 20 18 18 19 6 6 7 1 4 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 32 33 34 13 27 27 10 12 22 12 22 22 11 23 24 23 24 24 16 25 26 25 26 26 2 9 9 8 14 14 15 17 17 18 21 21 5 11 11 19 28 28 20 29 29 20 30 30 19 31 31 7 15 15 109.8665 108.7844 108.7935 121.5175 117.261 121.1632 113.7128 107.2288 109.0572 111.4879 106.6577 108.5905 113.039 107.1429 108.2301 109.8138 110.904 107.4912 111.9062 112.6305 110.1456 107.6653 107.5556 106.6677 122.8555 111.5234 125.6131 122.9957 121.4527 115.399 122.7588 117.8818 118.977 119.9432 119.9828 120.0127 121.6079 110.9161 127.476 120.8263 119.25 119.9124 120.48 118.6939 120.824 120.0443 119.7548 120.1985 119.7182 120.02 120.2616 121.2695 112.579 126.1357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 33 33 34 34 13 13 13 27 27 27 9 9 27 27 8 8 8 12 12 12 22 22 22 8 8 10 10 22 22 9 9 9 23 23 23 24 24 24 10 10 25 25 26 26 3 3 8 8 13 13 17 17 13 13 15 15 14 14 21 21 14 14 18 18 14 14 28 28 15 15 29 29 17 17 30 1 1 4 4 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 12 12 16 16 21 21 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 2 9 5 11 7 15 10 12 22 10 12 22 3 14 3 14 11 23 24 11 23 24 11 23 24 1 2 1 2 1 2 16 25 26 16 25 26 16 25 26 4 5 4 5 4 5 15 17 15 17 18 21 18 21 19 28 19 28 20 29 20 29 6 7 6 7 20 30 20 30 19 31 19 31 18 31 18 -0.3309 178.6952 0.8975 -179.0985 0.5268 179.1664 69.5932 -166.6902 -49.2865 -107.6594 16.0572 133.4609 2.5611 178.1239 179.7069 -4.7302 56.9155 -64.1924 -179.8347 -64.4555 174.4366 58.7944 177.1583 56.0504 -59.5919 170.8968 -10.1094 -64.0335 114.9602 53.1883 -127.818 176.4163 54.9501 -63.9924 -64.0006 174.5332 55.5907 54.6582 -66.808 174.2496 -175.7741 4.2302 -51.4882 128.5161 63.124 -116.8717 -75.8513 96.9691 108.511 -78.6686 171.6899 -11.154 -1.0553 176.1007 -172.8207 5.9509 0.279 179.0506 0.9595 -179.5662 -176.1956 3.2786 165.916 -15.5237 -16.93 161.6303 0.607 -179.9631 -178.1565 1.2733 -0.0701 179.7675 -179.533 0.3045 -0.7119 179.4509 179.8608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.1415999999998 AuxInfo=1/0/N:19,20,17,18,10,11,14,15,9,16,13,21,12,8,4,5,3,6,7,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1,19.1,21.1/rA:34OO1O1OO1OO1NCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s10;s1s2s9;s3s8;s13;s14;s4s5s11;s14;s15;s17;s18s19;s6s7s15;s9;s10;s10;s11;s11;s8;s17;s18;s19;s20;s1;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269447 0.000000 5.040665 4.763620 0.000000 5.707334 5.772115 6.717183 0.000000 5.271793 6.000509 5.798237 2.268863 0.000000 7.736802 6.674142 4.763838 5.563142 5.876585 0.000000 6.443201 5.931254 2.934904 5.282781 4.735547 2.272902 0.000000 3.596742 2.686712 2.319351 5.339488 5.085367 4.515161 3.389100 0.000000 2.382929 2.435462 2.871023 4.975094 4.398803 5.536669 4.113009 1.440939 0.000000 2.992244 3.516235 3.532227 3.746883 2.871066 5.308724 3.815232 2.476930 1.533500 0.000000 3.692871 3.731275 4.614659 2.377166 2.436302 4.932338 4.046655 3.096074 2.598922 1.534017 0.000000 1.358886 1.224303 4.190071 5.351585 5.163946 6.590880 5.478533 2.385725 1.514779 2.553677 3.138886 0.000000 4.733617 3.961477 1.228294 6.213260 5.711473 4.158646 2.793647 1.388161 2.481150 3.320281 4.098715 3.636492 0.000000 5.970421 4.746048 2.344947 6.899956 6.719520 3.583712 2.966074 2.437549 3.797807 4.579768 5.031641 4.742093 1.485592 0.000000 6.870408 5.633077 3.202591 6.648678 6.635984 2.341299 2.392432 3.280925 4.602210 5.012475 5.169308 5.630193 2.485966 1.380192 0.000000 4.838703 5.192119 5.634669 1.358870 1.223155 5.337774 4.522627 4.484114 3.944032 2.552590 1.513400 4.539487 5.292729 6.184401 6.092676 0.000000 6.461323 5.019351 3.183116 8.075286 7.976045 4.713604 4.328704 3.245870 4.573108 5.628167 6.126532 5.231541 2.453762 1.381509 2.416086 7.391073 0.000000 8.090453 6.629753 4.459251 7.670178 7.870979 2.721589 3.565314 4.518773 5.901632 6.359586 6.383937 6.799456 3.759699 2.390930 1.394991 7.270040 2.789707 0.000000 7.746086 6.116898 4.445304 8.935037 9.029470 4.913476 5.071928 4.493395 5.878963 6.855288 7.180962 6.473238 3.738508 2.391753 2.789857 8.388026 1.394947 2.415868 0.000000 8.476689 6.840715 4.963582 8.754742 8.983257 4.091136 4.765698 5.013195 6.443581 7.167898 7.292194 7.164761 4.246599 2.761263 2.416181 8.334967 2.416003 1.394874 1.394758 0.000000 6.864300 5.936801 3.417620 5.651935 5.556955 1.360162 1.233782 3.497073 4.545586 4.490277 4.488931 5.734654 2.908749 2.485541 1.457035 5.114281 3.759818 2.453875 4.246645 3.738602 0.000000 2.581277 3.104787 2.533070 5.854813 4.925303 6.148415 4.444990 2.054494 1.097685 2.151269 3.517215 2.107974 2.584632 4.030447 4.984786 4.702825 4.692604 6.299179 6.070609 6.758803 5.009140 0.000000 3.956126 4.417956 3.066151 4.031736 2.776337 4.838938 3.049742 2.729238 2.155654 1.098029 2.151366 3.482356 3.113481 4.349781 4.638105 2.762966 5.528233 6.015244 6.725447 6.931272 3.943823 2.458736 0.000000 2.715673 3.928560 4.256859 4.010733 2.793888 6.347144 4.759431 3.403339 2.156844 1.097885 2.148991 2.811791 4.230872 5.577328 6.075244 2.768132 6.563937 7.435164 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80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13228 0.85944 0.95187 0.86837 1.10841 1.15025 1.21904 0.31059 0.36240 0.42545 1.13248 0.85920 0.97484 0.83844 1.19115 1.14209 1.06539 0.39286 0.38727 0.23634 1.13248 0.85918 0.97415 0.85080 1.29339 1.04438 1.05979 0.42664 0.36735 0.19243 1.13229 0.85944 0.95132 0.86814 1.20068 1.10499 1.17327 0.42293 0.30707 0.37926 1.13249 0.85920 0.97635 0.83867 1.08453 1.19966 1.11270 0.35448 0.39261 0.25814 1.13228 0.85946 0.94972 0.87182 1.21524 1.04951 1.21554 0.44059 0.24758 0.43053 1.13250 0.85916 0.97343 0.86400 1.06523 1.26125 1.06295 0.29154 0.43332 0.27680 1.15913 0.83114 0.82396 0.69802 0.96543 1.17189 0.99166 0.11847 0.47860 0.15282 1.17423 0.81406 0.73235 0.60513 0.80779 0.89762 0.94108 -0.00239 0.07037 0.11216 1.17423 0.81421 0.72399 0.62958 0.92371 0.86940 0.89376 0.14899 0.08616 0.11458 1.17418 0.81417 0.72624 0.63251 0.91657 0.87817 0.91612 0.18345 0.11866 0.13899 1.17458 0.81387 0.80786 0.22717 0.78719 0.81828 0.85872 0.11341 0.16291 0.12562 1.17442 0.81386 0.78947 0.25206 0.89314 0.76366 0.87428 0.11546 0.16295 0.05473 1.17425 0.81368 0.75931 0.38656 0.91712 0.93679 0.79641 -0.01568 -0.12344 0.14331 1.17422 0.81379 0.75531 0.41411 0.90749 0.91714 0.84274 -0.02755 -0.06584 0.16097 1.17460 0.81398 0.81071 0.19825 0.79327 0.84759 0.81679 0.16548 0.14414 0.07140 1.17433 0.81398 0.75432 0.52994 0.89747 0.95154 0.79534 0.05271 0.20769 0.20232 1.17436 0.81395 0.75661 0.53807 0.89647 0.96189 0.76812 0.04944 0.17328 0.19324 1.17440 0.81409 0.75999 0.50674 0.90382 0.93892 0.77535 0.09202 0.06781 0.18931 1.17437 0.81411 0.75624 0.51570 0.91715 0.91963 0.79171 0.15920 -0.03895 0.22200 1.17451 0.81375 0.80474 0.22064 0.84280 0.84842 0.80221 0.17748 0.14272 0.10504 0.50689 0.18509 0.50948 0.20532 0.51244 0.24233 0.51240 0.23470 0.51089 0.23597 0.48987 0.17241 0.51758 0.21773 0.51576 0.21272 0.51946 0.23715 0.51920 0.23783 0.47636 0.13498 0.47744 0.14096 0.47663 0.13628 -0.1529 0.1747 -4.9460 4.9514 -99.4737 -100.2747 -138.5379 3.8989 -2.7799 6.6224 13.2884 12.4874 -25.7758 3.8989 -2.7799 6.6224 -42.5834 -33.8384 -2.3504 34.7440 28.3423 -69.2225 -3.9598 -2.2588 -15.4796 19.0573 -4965.8362 -1909.5297 -754.3741 2.8030 -108.8076 25.3165 65.1949 22.2906 -9.9098 -979.5172 -1088.3417 -570.9605 47.4448 -120.7495 16.5601 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 0 282.1415999999998 AuxInfo=1/0/N:19,20,17,18,10,11,14,15,9,16,13,21,12,8,4,5,3,6,7,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1,19.1,21.1/rA:34OO1O1OO1OO1NCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s10;s1s2s9;s3s8;s13;s14;s4s5s11;s14;s15;s17;s18s19;s6s7s15;s9;s10;s10;s11;s11;s8;s17;s18;s19;s20;s1;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322363 0.000000 5.164350 4.945302 0.000000 5.693075 5.639360 6.178663 0.000000 5.207515 5.925613 5.338037 2.320554 0.000000 8.494533 7.403618 4.656616 6.207756 6.599793 0.000000 6.275104 5.422365 3.214645 4.341827 4.578179 2.316059 0.000000 3.649827 2.724519 2.326038 5.334236 5.163760 5.173660 3.288083 0.000000 2.410337 2.473526 2.842767 4.987507 4.434332 6.232499 4.096013 1.469068 0.000000 2.988039 3.518876 3.224616 3.769739 2.882538 6.032058 3.750267 2.537703 1.561142 0.000000 3.721029 3.657585 4.122634 2.405647 2.481042 5.600582 3.314399 3.052989 2.585716 1.538928 0.000000 1.390057 1.253308 4.292614 5.303358 5.122655 7.324863 5.189235 2.409859 1.524112 2.550141 3.113259 0.000000 4.839277 4.087646 1.269305 5.895871 5.522125 4.350600 2.820896 1.376887 2.483705 3.191295 3.781506 3.713957 0.000000 6.077879 4.853495 2.436157 6.707319 6.687815 3.715294 2.965283 2.449786 3.835757 4.572418 4.843891 4.818049 1.519974 0.000000 7.125545 5.830095 3.271382 6.623914 6.834392 2.404319 2.448499 3.498553 4.839177 5.233624 5.184587 5.849024 2.586517 1.426136 0.000000 4.776969 5.067771 5.103927 1.406421 1.250421 6.039732 3.927245 4.482001 3.927952 2.528933 1.513152 4.464568 5.000911 6.042642 6.164003 0.000000 6.541459 5.171922 3.339539 7.961157 7.948904 4.845336 4.363899 3.191298 4.544263 5.588539 5.983864 5.293507 2.514562 1.414734 2.447494 7.288030 0.000000 8.379935 6.894482 4.531412 7.826335 8.189938 2.762165 3.679180 4.751785 6.156395 6.637872 6.528171 7.061474 3.872838 2.463204 1.418939 7.488022 2.819870 0.000000 7.882727 6.338621 4.584275 8.976303 9.134044 5.030956 5.151318 4.525944 5.922838 6.915860 7.171160 6.601631 3.825384 2.459143 2.829994 8.429283 1.413140 2.441374 0.000000 8.714311 7.117682 5.070833 8.920063 9.241854 4.168629 4.878276 5.169828 6.614962 7.368102 7.408426 7.387891 4.358276 2.845881 2.455399 8.519294 2.448558 1.409491 1.413581 0.000000 7.139894 6.058843 3.461755 5.533816 5.813585 1.401092 1.255160 3.772620 4.862500 4.799869 4.491405 5.952746 3.002938 2.524243 1.488637 5.181116 3.812109 2.518437 4.317035 3.814122 0.000000 2.616401 3.201110 2.693352 5.872301 4.950891 6.783372 4.765053 2.108682 1.107297 2.157387 3.505192 2.150598 2.715699 4.142581 5.279204 4.683606 4.685092 6.567094 6.098047 6.915105 5.429874 0.000000 3.932800 4.434601 2.605158 4.119684 2.869108 5.533397 3.380774 2.796463 2.160380 1.102476 2.175764 3.474213 2.943981 4.343767 4.900006 2.811843 5.456244 6.316797 6.754312 7.121292 4.382102 2.417113 0.000000 2.647457 3.882696 4.056505 4.047396 2.801886 7.080710 4.803481 3.459131 2.175807 1.103942 2.190737 2.764947 4.167926 5.603075 6.321823 2.756136 6.539274 7.726883 7.900554 8.422643 5.880109 2.458560 1.779254 0.000000 3.350089 3.081408 4.898051 2.577148 3.196043 6.306703 4.082545 3.350301 2.838667 2.215040 1.107474 2.783046 4.360563 5.325706 5.739754 2.129125 6.324190 7.011184 7.487173 7.791730 5.179020 3.850617 3.114704 2.615881 0.000000 4.461716 3.876495 3.794590 2.665180 3.137411 4.566656 2.320621 2.770353 2.870473 2.182880 1.106316 3.561821 3.284805 4.088691 4.231199 2.126838 5.310918 5.533035 6.388285 6.485458 3.471120 3.832907 2.489548 3.102840 1.775744 0.000000 3.850348 2.280335 3.243800 5.446802 5.681156 5.304402 3.555328 1.024966 2.141988 3.201486 3.333091 2.472256 2.099278 2.608423 3.558180 4.819490 3.162393 4.657231 4.355091 4.986904 3.938551 2.920246 3.642999 4.093156 3.349004 2.942424 0.000000 6.046131 4.810086 3.427243 8.286175 8.126168 5.823955 5.050439 3.117417 4.278141 5.531533 6.128991 4.894232 2.691427 2.171499 3.439166 7.507930 1.095289 3.914958 2.177227 3.440078 4.692082 4.246790 5.489575 6.366639 6.394574 5.627284 3.138663 0.000000 9.214850 7.727585 5.322103 8.024487 8.516470 2.380442 3.940402 5.615632 6.977816 7.285704 7.020747 7.901167 4.747155 3.445168 2.167476 7.822716 3.912910 1.093183 3.438657 2.181918 2.709350 7.446035 6.919632 8.383599 7.532613 5.967819 5.512541 5.007987 0.000000 8.409718 6.839775 5.410262 9.950493 10.093159 6.098198 6.226456 5.283889 6.619578 7.743751 8.072005 7.170457 4.687280 3.447024 3.925275 9.385029 2.175540 3.435854 1.095301 2.180705 5.412110 6.709225 7.630410 8.678708 8.320105 7.343279 5.064753 2.503008 4.348951 0.000000 9.760997 8.088988 6.133981 9.859085 10.265450 4.802057 5.821001 6.246860 7.697676 8.452842 8.443910 8.425119 5.452170 3.940710 3.446539 9.527668 3.442113 2.174723 2.180994 1.094835 4.690873 7.995598 8.202084 9.511797 8.802914 7.492457 6.012449 4.346280 2.517412 2.516256 0.000000 0.995481 2.411125 6.070867 6.144714 5.897683 9.216320 7.015886 4.368169 3.282331 3.874399 4.374571 1.965638 5.636450 6.766766 7.812414 5.391944 7.136076 9.010397 8.423040 9.283410 7.865248 3.547367 4.871944 3.520468 3.785891 5.107100 4.375997 6.605417 9.847432 8.885999 10.298715 0.000000 6.455959 6.584698 6.875753 0.995837 2.385619 6.723271 5.009549 6.232872 5.824296 4.489573 3.269879 6.184214 6.711212 7.538787 7.380584 1.967664 8.832560 8.567177 9.835881 9.720546 6.190072 6.636955 4.720748 4.637361 3.505508 3.560845 6.404897 9.179246 8.691173 10.832359 10.644444 6.907809 0.000000 8.644138 7.695121 5.062874 5.702694 6.143548 0.994820 2.376724 5.567895 6.461014 6.020872 5.449221 7.553495 4.852707 4.462286 3.259387 5.643351 5.690941 3.745108 5.979478 5.153967 1.962345 7.058597 5.503923 7.013336 6.195835 4.458791 5.738315 6.619076 3.324395 7.056769 5.781784 9.370993 6.103751 0.000000 0.4102859 0.2008922 0.1513126 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= 229 229 229 229 229 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 10035 LenP2D= 32108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.97D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 227 227 227 227 227 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1082.69775353249 -1082.36082554201 0.336927990479 -1082.98877359556 -0.627948053554 -1082.94891489965 0.039858695915 -1083.16698365109 -0.218068751444 -1083.22306984640 -0.056086195308 -1083.22700864272 -0.003938796317 -1083.22774965912 -0.000741016403 -1083.22783493889 -0.000085279771 -1083.22784843967 -0.000013500776 -1083.22771439184 0.000134047828 -1083.22771301168 0.000001380157 -1083.22771499768 -0.000001985999 -1083.22771495011 0.000000047568 -1083.22771504487 -0.000000094752 -1083.22771504795 -0.000000003085 -1083.22771504808 -0.000000000128 -1083.22771504813 -0.000000000052 -1083.22771504813 -0.000000000001 -1083.22771505 19 1.079793798299e+03 -5.910920396640e+03 2.061568113492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.01403253e-02 6.87461765e-02 -1.94589293e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 8 8 8 7 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 0.019372340 -0.000637500 0.018660779 -0.017194685 0.010510218 -0.038857245 0.012320283 0.011106863 0.053469338 -0.003423041 -0.005339242 -0.031370833 0.015752304 -0.014081158 0.038151767 -0.011730917 -0.017744367 -0.025481990 0.025748264 -0.003168809 0.021739920 -0.017348822 -0.007320550 -0.001960118 0.000860372 0.001368660 0.000320326 0.013767927 -0.010910166 0.009537036 -0.004710956 0.005774549 0.000695788 0.000331520 -0.011138918 0.019854860 0.006242280 -0.004681781 -0.030865374 0.025246533 0.015781855 0.003650753 -0.012825932 -0.017534781 -0.011083336 -0.015236321 0.027044070 -0.003919787 -0.012469003 0.013675113 -0.003860058 -0.016684191 -0.007687878 -0.007649388 -0.009217173 0.010837365 -0.002014572 -0.009391751 -0.003973024 -0.004002024 -0.000392714 0.008264910 0.004590704 0.000873525 -0.000320996 0.007836713 -0.004333291 0.000128737 0.003432310 0.003763979 0.002702811 0.002798171 0.001440770 0.001382410 -0.009347041 -0.004950829 -0.001156785 -0.006911224 -0.001040514 0.003718675 -0.005544578 0.003683185 0.004355142 0.001759161 0.003643541 -0.005408574 -0.000285612 -0.004117145 0.004701078 -0.001463007 -0.005279516 -0.001610275 -0.002514752 0.003526342 0.007746334 -0.007951781 0.006887764 -0.008898325 0.003568730 0.006885873 -0.007485662 0.005016362 0.053469338 0.013222075 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1083.25555664356 -1083.25562742630 -0.000070782743 -1083.25562692564 0.000000500665 -1083.25558397932 0.000042946315 -1083.25558253163 0.000001447693 -1083.25558449457 -0.000001962941 -1083.25558449210 0.000000002474 -1083.25558451180 -0.000000019701 -1083.25558451231 -0.000000000514 -1083.25558451257 -0.000000000255 -1083.25558451262 -0.000000000046 -1083.25558451 11 1.078401464057e+03 -5.871088996877e+03 2.042671601823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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 V V V V V V V V V V V V V V V V V -18.834699 -18.821375 -18.805087 -18.792325 -18.777474 -18.763003 -18.740321 -14.036243 -10.061106 -10.051293 -10.034208 -10.012485 -9.973084 -9.948609 -9.945686 -9.934259 -9.932270 -9.931966 -9.930215 -9.911464 -9.907387 -1.042959 -1.028269 -1.011283 -0.963469 -0.954713 -0.946153 -0.931271 -0.859271 -0.807496 -0.743269 -0.720332 -0.710740 -0.688508 -0.625149 -0.612136 -0.595532 -0.573267 -0.554876 -0.547192 -0.517803 -0.506498 -0.481162 -0.462325 -0.454452 -0.445404 -0.437055 -0.431184 -0.424873 -0.420097 -0.416655 -0.410805 -0.406741 -0.404314 -0.400519 -0.375798 -0.367734 -0.363097 -0.355211 -0.351059 -0.344895 -0.341592 -0.334779 -0.329636 -0.321877 -0.318002 -0.309283 -0.298423 -0.287058 -0.271453 -0.258529 -0.255174 -0.253401 -0.245354 -0.230069 -0.226518 -0.208581 -0.103626 -0.075207 -0.063450 -0.045270 -0.030958 -0.014618 0.017129 0.030549 0.042188 0.064025 0.079768 0.086192 0.095324 0.111295 0.118143 0.120071 0.126754 0.128390 0.135646 0.141768 0.147741 0.153589 0.160722 0.176163 0.181985 0.182256 0.188067 0.197951 0.199105 0.209666 0.215950 0.226935 0.237973 0.247139 0.254510 0.255651 0.261841 0.266621 0.279239 0.282330 0.289280 0.293132 0.304156 0.314502 0.322556 0.325785 0.338320 0.344109 0.351541 0.354220 0.360867 0.364537 0.372362 0.383557 0.386540 0.393754 0.398953 0.406655 0.407634 0.416705 0.420319 0.430216 0.439751 0.442919 0.456257 0.462941 0.468554 0.473323 0.490601 0.505879 0.513234 0.528423 0.534615 0.548996 0.569660 0.579764 0.595270 0.596616 0.609428 0.612984 0.619213 0.628494 0.637306 0.642181 0.655691 0.658516 0.670760 0.702668 0.709157 0.725855 0.732431 0.745604 0.763291 0.784642 0.795684 0.806740 0.808950 0.816980 0.825732 0.834155 0.843049 0.861694 0.875703 0.885020 0.899091 0.903469 0.922665 0.923526 0.936364 0.975642 0.985139 0.998348 1.003062 1.028188 1.058491 1.062607 1.075402 1.101179 1.110058 1.134258 1.145425 1.170481 1.182151 1.202330 1.211562 1.276480 1.299025 1.318327 1.434365 1.450575 1.507556 1.579025 1.610873 1.624949 1.687173 1.701642 1.730544 1.747891 22.268163 22.366948 22.417917 22.470415 22.538366 22.555528 22.571605 22.578712 22.623650 22.653577 22.670300 22.678994 22.762864 31.492380 41.440811 41.453348 41.460732 41.508679 41.531864 41.545479 41.566543 29.115824 29.116078 29.116150 29.117074 29.116458 29.117203 29.117301 22.044759 15.956552 15.956057 15.958022 15.956142 15.957802 15.953369 15.952912 15.955767 15.954096 15.954598 15.955667 15.955001 15.957036 2.508572 2.505960 2.509619 2.790916 2.497165 2.835396 2.857410 2.128788 1.527492 1.558983 1.651181 1.615836 1.660343 1.754475 1.722281 1.755104 1.561928 1.790957 1.608444 1.661020 1.435350 1.616400 1.340139 1.592926 2.100172 1.591483 1.420147 1.983814 1.730599 1.627413 1.488351 1.793692 2.067469 1.577277 1.615653 1.869767 1.883975 1.912418 2.050558 1.415406 1.742625 1.735396 1.757428 1.703591 1.629579 1.477910 2.273001 2.355004 2.406960 2.362773 1.437643 1.249193 2.361928 2.311790 2.146591 2.350571 1.834751 2.304801 1.496010 2.269267 2.221693 1.950900 1.579314 1.591486 1.564904 1.554983 1.774000 1.561203 1.319080 1.403318 1.195609 1.704016 1.936638 1.527791 1.829868 1.690821 1.890384 2.087428 2.272593 1.435908 1.415794 1.566381 2.073437 1.630597 1.864964 1.415583 1.314761 1.363410 1.460715 1.413982 1.659816 1.750780 1.559246 1.579346 1.597139 1.434640 1.590979 1.873231 1.710461 1.596221 1.643950 2.021991 1.662026 1.663300 1.737679 1.945948 1.810087 2.004624 1.920200 2.047529 2.052567 1.680947 2.341132 1.740107 2.017316 1.746159 1.975703 2.200864 2.176000 2.595239 2.247165 2.758216 1.742558 2.558854 3.097031 2.903426 3.035094 2.015600 2.411949 2.262392 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13236 0.85937 0.95516 0.88660 1.08859 1.16242 1.19693 0.31209 0.38903 0.41482 1.13254 0.85915 0.97677 0.85482 1.19240 1.12746 1.05437 0.41145 0.40074 0.22970 1.13253 0.85915 0.97456 0.86710 1.27230 1.07131 1.02805 0.42951 0.38559 0.22193 1.13238 0.85935 0.95507 0.89132 1.19133 1.09249 1.15720 0.42485 0.31888 0.39611 1.13255 0.85916 0.97810 0.85210 1.08551 1.19302 1.09576 0.35545 0.40772 0.27305 1.13236 0.85938 0.95287 0.89305 1.18877 0.99022 1.26762 0.41419 0.21841 0.51551 1.13251 0.85916 0.97161 0.87183 1.04938 1.30357 1.02764 0.19128 0.46109 0.38143 1.15916 0.83112 0.82444 0.71778 0.97262 1.13803 1.00500 0.16011 0.41248 0.17732 1.17431 0.81408 0.73197 0.61415 0.79659 0.89388 0.92168 0.01187 0.08253 0.09292 1.17427 0.81422 0.72420 0.64478 0.91298 0.85464 0.89932 0.15512 0.08752 0.12711 1.17418 0.81416 0.72219 0.66442 0.92306 0.87533 0.90762 0.17756 0.10901 0.13792 1.17467 0.81386 0.80767 0.26623 0.77772 0.78434 0.86169 0.11823 0.16904 0.10944 1.17449 0.81395 0.78558 0.29428 0.87833 0.76414 0.85361 0.08696 0.15586 0.05802 1.17436 0.81376 0.75485 0.46149 0.90125 0.91401 0.77918 -0.03041 -0.12332 0.15732 1.17432 0.81385 0.75108 0.48722 0.90320 0.88829 0.82341 -0.08865 -0.04435 0.19025 1.17473 0.81394 0.81267 0.23635 0.78947 0.82210 0.79728 0.16513 0.13731 0.06794 1.17439 0.81402 0.75454 0.54623 0.89840 0.93498 0.77928 0.04471 0.18368 0.22351 1.17440 0.81398 0.75599 0.56806 0.89153 0.95659 0.75581 0.05692 0.13805 0.21660 1.17444 0.81412 0.76013 0.52178 0.90891 0.93173 0.75419 0.06573 0.08191 0.20200 1.17441 0.81415 0.75605 0.53388 0.92649 0.90785 0.77279 0.15214 -0.03982 0.22283 1.17462 0.81376 0.80464 0.26067 0.87777 0.84016 0.72356 0.11471 0.10982 0.17485 0.50513 0.19278 0.50721 0.20520 0.50970 0.24110 0.50751 0.24108 0.49924 0.18643 0.48200 0.16757 0.51398 0.23066 0.51117 0.20996 0.51463 0.24624 0.51453 0.24544 0.47070 0.13934 0.47399 0.15167 0.47114 0.13983 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 O O O O O O O N 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 -0.397354 -0.239405 -0.242028 -0.418978 -0.232401 -0.432375 -0.249496 -0.398067 -0.133980 -0.394153 -0.505454 0.117106 0.134781 0.197511 0.101361 0.183085 -0.353743 -0.327924 -0.214952 -0.220774 0.105437 0.302097 0.287587 0.249200 0.251416 0.314333 0.350427 0.255360 0.278871 0.239137 0.240035 0.389969 0.374339 0.389032 0.00000 -7.20604157e-01 4.99814806e-01 -1.45536257e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8316 1.2704 -3.6992 4.3188 -102.3723 -99.3490 -135.9396 4.7452 -2.0923 5.7590 10.1813 13.2047 -23.3860 4.7452 -2.0923 5.7590 -70.8964 -29.5284 21.3797 25.4962 46.9252 -63.6586 -14.9210 -0.8249 -3.0941 7.0663 -5212.4261 -1968.6635 -663.0780 -113.2803 -192.9943 -74.8530 30.6294 -55.8308 -0.9567 -1075.6323 -1151.9172 -557.2077 44.2460 -118.1376 -10.0382 0 -1083.2555845 7.589E-9 1.01E-5 7.5695461,9.8173505,-17.3868966,3.5279392,-1.5555385,4.2817092 C01 [X(C13H13N1O7)] -0.7206042 0.4998148 -1.4553626 @ 0.000009697 0.000008559 -0.000004067 -0.000003795 0.000006760 -0.000003845 -0.000001119 0.000006869 0.000011027 0.000000192 -0.000002389 0.000020814 -0.000000157 -0.000004173 0.000009008 -0.000004060 -0.000010331 0.000007485 -0.000005345 -0.000005812 0.000013431 0.000016093 -0.000030695 -0.000003993 -0.000021387 0.000007344 -0.000018092 0.000004970 0.000001634 0.000036070 -0.000002057 -0.000014064 -0.000017799 -0.000006652 -0.000023146 -0.000009989 -0.000018790 -0.000001521 -0.000024534 0.000007307 0.000010343 0.000009181 -0.000005434 -0.000008172 0.000006062 0.000010725 0.000017802 -0.000008527 0.000005672 -0.000002392 -0.000009007 0.000012226 -0.000006179 0.000008051 -0.000001769 -0.000003399 -0.000007065 -0.000001951 0.000000176 0.000000684 0.000010586 0.000007679 -0.000011518 0.000002553 0.000018962 -0.000004895 0.000001970 0.000008236 -0.000007201 -0.000004200 -0.000000743 -0.000004437 -0.000001410 -0.000000057 0.000008194 -0.000000206 0.000005780 0.000007742 -0.000003154 0.000026359 -0.000000456 -0.000002619 0.000000283 -0.000005163 -0.000000969 -0.000002265 0.000003186 -0.000000423 -0.000002958 -0.000006186 0.000001366 -0.000004682 -0.000001475 -0.000001743 0.000002323 -0.000009084 0.000002880 -0.000007933 0.000006709 0.000001005 0.000001802 0.000009689 282.1415999999998 AuxInfo=1/0/N:19,20,17,18,10,11,14,15,9,16,13,21,12,8,4,5,3,6,7,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1,19.1,21.1/rA:34OO1O1OO1OO1NCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s10;s1s2s9;s3s8;s13;s14;s4s5s11;s14;s15;s17;s18s19;s6s7s15;s9;s10;s10;s11;s11;s8;s17;s18;s19;s20;s1;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000004805 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H13NO7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.1415999999998 0 1 AuxInfo=1/0/N:19,20,17,18,10,11,14,15,9,16,13,21,12,8,4,5,3,6,7,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1,19.1,21.1/rA:34OO1O1OO1OO1NCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s10;s1s2s9;s3s8;s13;s14;s4s5s11;s14;s15;s17;s18s19;s6s7s15;s9;s10;s10;s11;s11;s8;s17;s18;s19;s20;s1;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28160.inp" -scrdir="/scratch/" chk=000004805-Freq.chk nprocshared=8 mem=21GB #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 000004805 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 16 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 2 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 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| 0.000214 0.000044 0.111555 0.029616 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.588635e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1666.7603355940 236 556 236 77 77 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 34 34 34 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 0 282.1415999999998 AuxInfo=1/0/N:19,20,17,18,10,11,14,15,9,16,13,21,12,8,4,5,3,6,7,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1,19.1,21.1/rA:34OO1O1OO1OO1NCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s10;s1s2s9;s3s8;s13;s14;s4s5s11;s14;s15;s17;s18s19;s6s7s15;s9;s10;s10;s11;s11;s8;s17;s18;s19;s20;s1;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322363 0.000000 5.164349 4.945302 0.000000 5.693075 5.639360 6.178663 0.000000 5.207515 5.925613 5.338037 2.320554 0.000000 8.494533 7.403618 4.656616 6.207756 6.599794 0.000000 6.275104 5.422365 3.214645 4.341826 4.578180 2.316059 0.000000 3.649826 2.724519 2.326038 5.334236 5.163759 5.173660 3.288083 0.000000 2.410337 2.473525 2.842767 4.987507 4.434333 6.232499 4.096013 1.469067 0.000000 2.988038 3.518876 3.224616 3.769738 2.882539 6.032058 3.750267 2.537702 1.561143 0.000000 3.721029 3.657585 4.122635 2.405647 2.481042 5.600583 3.314399 3.052988 2.585717 1.538928 0.000000 1.390056 1.253308 4.292614 5.303358 5.122655 7.324864 5.189236 2.409860 1.524112 2.550141 3.113259 0.000000 4.839277 4.087646 1.269305 5.895871 5.522125 4.350600 2.820896 1.376888 2.483705 3.191295 3.781506 3.713959 0.000000 6.077879 4.853494 2.436158 6.707320 6.687815 3.715294 2.965283 2.449786 3.835757 4.572418 4.843891 4.818050 1.519974 0.000000 7.125544 5.830094 3.271381 6.623914 6.834392 2.404320 2.448499 3.498553 4.839177 5.233623 5.184587 5.849024 2.586516 1.426135 0.000000 4.776969 5.067771 5.103927 1.406421 1.250422 6.039732 3.927245 4.482000 3.927953 2.528933 1.513151 4.464568 5.000911 6.042642 6.164003 0.000000 6.541458 5.171921 3.339539 7.961157 7.948904 4.845336 4.363899 3.191298 4.544263 5.588539 5.983864 5.293507 2.514561 1.414734 2.447494 7.288029 0.000000 8.379935 6.894481 4.531412 7.826335 8.189938 2.762165 3.679180 4.751785 6.156395 6.637871 6.528171 7.061475 3.872837 2.463204 1.418939 7.488021 2.819870 0.000000 7.882727 6.338620 4.584276 8.976303 9.134045 5.030956 5.151318 4.525945 5.922838 6.915860 7.171160 6.601631 3.825384 2.459142 2.829994 8.429283 1.413140 2.441374 0.000000 8.714311 7.117682 5.070834 8.920064 9.241854 4.168629 4.878277 5.169828 6.614961 7.368102 7.408426 7.387892 4.358275 2.845881 2.455399 8.519294 2.448558 1.409492 1.413581 0.000000 7.139894 6.058843 3.461755 5.533817 5.813586 1.401092 1.255160 3.772620 4.862500 4.799869 4.491405 5.952747 3.002938 2.524243 1.488637 5.181116 3.812110 2.518437 4.317035 3.814122 0.000000 2.616401 3.201110 2.693352 5.872301 4.950891 6.783372 4.765053 2.108681 1.107297 2.157387 3.505192 2.150598 2.715699 4.142581 5.279203 4.683606 4.685091 6.567094 6.098047 6.915104 5.429874 0.000000 3.932800 4.434602 2.605158 4.119684 2.869108 5.533397 3.380774 2.796462 2.160381 1.102476 2.175764 3.474214 2.943981 4.343768 4.900006 2.811843 5.456244 6.316797 6.754313 7.121292 4.382102 2.417113 0.000000 2.647457 3.882695 4.056504 4.047396 2.801886 7.080710 4.803481 3.459130 2.175807 1.103942 2.190737 2.764947 4.167926 5.603075 6.321823 2.756136 6.539274 7.726882 7.900553 8.422643 5.880109 2.458560 1.779254 0.000000 3.350089 3.081407 4.898051 2.577148 3.196044 6.306703 4.082544 3.350301 2.838668 2.215040 1.107474 2.783046 4.360564 5.325706 5.739754 2.129125 6.324190 7.011184 7.487173 7.791730 5.179021 3.850617 3.114704 2.615881 0.000000 4.461716 3.876494 3.794590 2.665181 3.137412 4.566656 2.320620 2.770352 2.870473 2.182879 1.106316 3.561821 3.284805 4.088691 4.231198 2.126838 5.310918 5.533034 6.388284 6.485458 3.471120 3.832906 2.489547 3.102840 1.775744 0.000000 3.850348 2.280334 3.243800 5.446801 5.681156 5.304403 3.555328 1.024967 2.141988 3.201485 3.333091 2.472256 2.099279 2.608423 3.558180 4.819490 3.162393 4.657231 4.355091 4.986905 3.938551 2.920246 3.643000 4.093155 3.349003 2.942423 0.000000 6.046131 4.810085 3.427243 8.286175 8.126169 5.823955 5.050439 3.117418 4.278140 5.531533 6.128991 4.894233 2.691427 2.171499 3.439165 7.507930 1.095289 3.914958 2.177226 3.440078 4.692082 4.246790 5.489575 6.366639 6.394574 5.627284 3.138664 0.000000 9.214850 7.727585 5.322104 8.024487 8.516470 2.380442 3.940402 5.615632 6.977816 7.285704 7.020747 7.901168 4.747155 3.445168 2.167477 7.822715 3.912910 1.093183 3.438657 2.181918 2.709350 7.446035 6.919633 8.383599 7.532613 5.967819 5.512541 5.007987 0.000000 8.409718 6.839775 5.410262 9.950493 10.093159 6.098198 6.226456 5.283890 6.619577 7.743751 8.072005 7.170457 4.687280 3.447023 3.925275 9.385029 2.175540 3.435853 1.095301 2.180704 5.412109 6.709225 7.630410 8.678707 8.320105 7.343278 5.064753 2.503008 4.348950 0.000000 9.760997 8.088988 6.133982 9.859085 10.265451 4.802057 5.821001 6.246861 7.697677 8.452842 8.443910 8.425120 5.452171 3.940710 3.446539 9.527668 3.442114 2.174724 2.180995 1.094835 4.690873 7.995598 8.202085 9.511797 8.802914 7.492457 6.012450 4.346280 2.517411 2.516256 0.000000 0.995481 2.411125 6.070866 6.144714 5.897682 9.216320 7.015886 4.368169 3.282330 3.874399 4.374571 1.965637 5.636450 6.766766 7.812413 5.391944 7.136075 9.010397 8.423040 9.283409 7.865247 3.547367 4.871944 3.520467 3.785891 5.107099 4.375996 6.605417 9.847431 8.885999 10.298715 0.000000 6.455958 6.584698 6.875752 0.995836 2.385619 6.723271 5.009548 6.232871 5.824296 4.489572 3.269878 6.184214 6.711212 7.538787 7.380583 1.967663 8.832560 8.567176 9.835880 9.720546 6.190072 6.636954 4.720747 4.637361 3.505508 3.560845 6.404896 9.179246 8.691173 10.832359 10.644444 6.907808 0.000000 8.644138 7.695122 5.062875 5.702695 6.143549 0.994820 2.376724 5.567895 6.461015 6.020872 5.449222 7.553496 4.852707 4.462286 3.259388 5.643351 5.690942 3.745108 5.979478 5.153967 1.962345 7.058597 5.503923 7.013337 6.195836 4.458792 5.738316 6.619076 3.324395 7.056769 5.781784 9.370993 6.103752 0.000000 C13H13NO7 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 0 282.1415999999998 AuxInfo=1/0/N:19,20,17,18,10,11,14,15,9,16,13,21,12,8,4,5,3,6,7,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1,19.1,21.1/rA:34OO1O1OO1OO1NCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s10;s1s2s9;s3s8;s13;s14;s4s5s11;s14;s15;s17;s18s19;s6s7s15;s9;s10;s10;s11;s11;s8;s17;s18;s19;s20;s1;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4102859 0.2008922 0.1513126 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= 11628 NPrTT= 60511 LenC2= 10035 LenP2D= 32108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.97D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 227 227 227 227 227 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1082.73919022644 -1082.25955108026 0.479639146178 -1082.96078871719 -0.701237636928 -1082.92340935030 0.037379366894 -1083.20398594249 -0.280576592191 -1083.24175911643 -0.037773173942 -1083.25369720617 -0.011938089744 -1083.25534428005 -0.001647073878 -1083.25549212550 -0.000147845444 -1083.25550967001 -0.000017544518 -1083.25559596981 -0.000086299800 -1083.25558795905 0.000008010766 -1083.25559706731 -0.000009108267 -1083.25559726526 -0.000000197945 -1083.25559736193 -0.000000096671 -1083.25559737514 -0.000000013205 -1083.25559737634 -0.000000001203 -1083.25559737644 -0.000000000097 -1083.25559737645 -0.000000000017 -1083.25559738 19 1.078401459531e+03 -5.871089039226e+03 2.042671646725e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907867. IVT= 189398 IEndB= 189398 NGot= 2818572288 MDV= 2427320330 LenX= 2427320330 LenY= 2427264193 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728669. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 3.43D+02 8.47D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.68D+02 3.14D+00. 102 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 7.49D-01 8.31D-02. 102 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 6.90D-04 2.06D-03. 88 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.07D-07 2.71D-05. 15 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.21D-11 3.41D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 2.24D-15 3.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 514 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.367 -6.453 176.744 -18.232 0.008 118.869 358.493 -11.670 312.795 -60.170 8.371 262.189 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2155.100S 2017-04-14T18:00:34.000+02:00 -18.83470 -18.82137 -18.80509 -18.79234 -18.77746 -18.76300 -18.74032 -14.03626 -10.06112 -10.05129 -10.03421 -10.01248 -9.97309 -9.94860 -9.94568 -9.93425 -9.93227 -9.93196 -9.93021 -9.91146 -9.90738 -1.04296 -1.02826 -1.01128 -0.96347 -0.95471 -0.94615 -0.93127 -0.85927 -0.80750 -0.74327 -0.72033 -0.71074 -0.68851 -0.62515 -0.61214 -0.59553 -0.57327 -0.55488 -0.54719 -0.51780 -0.50650 -0.48116 -0.46233 -0.45445 -0.44541 -0.43705 -0.43118 -0.42487 -0.42010 -0.41665 -0.41080 -0.40674 -0.40431 -0.40052 -0.37580 -0.36773 -0.36310 -0.35521 -0.35106 -0.34489 -0.34159 -0.33478 -0.32963 -0.32188 -0.31800 -0.30928 -0.29843 -0.28705 -0.27145 -0.25854 -0.25517 -0.25340 -0.24535 -0.23007 -0.22652 -0.20858 -0.10362 -0.07522 -0.06345 -0.04527 -0.03096 -0.01462 0.01713 0.03055 0.04219 0.06402 0.07977 0.08620 0.09533 0.11130 0.11814 0.12007 0.12675 0.12839 0.13564 0.14176 0.14773 0.15359 0.16072 0.17615 0.18199 0.18226 0.18807 0.19796 0.19910 0.20967 0.21595 0.22694 0.23801 0.24714 0.25451 0.25566 0.26189 0.26662 0.27927 0.28235 0.28929 0.29311 0.30417 0.31448 0.32256 0.32578 0.33832 0.34410 0.35155 0.35424 0.36088 0.36454 0.37237 0.38356 0.38655 0.39377 0.39894 0.40668 0.40763 0.41670 0.42033 0.43023 0.43972 0.44291 0.45626 0.46293 0.46855 0.47331 0.49060 0.50588 0.51324 0.52842 0.53463 0.54901 0.56964 0.57976 0.59526 0.59661 0.60941 0.61299 0.61921 0.62849 0.63730 0.64218 0.65569 0.65848 0.67075 0.70266 0.70916 0.72584 0.73243 0.74559 0.76331 0.78465 0.79569 0.80674 0.80893 0.81697 0.82574 0.83415 0.84306 0.86169 0.87570 0.88502 0.89909 0.90346 0.92265 0.92352 0.93635 0.97564 0.98515 0.99840 1.00308 1.02819 1.05849 1.06261 1.07539 1.10122 1.11006 1.13426 1.14543 1.17048 1.18214 1.20233 1.21157 1.27647 1.29903 1.31833 1.43437 1.45057 1.50756 1.57902 1.61086 1.62495 1.68716 1.70163 1.73055 1.74792 22.26817 22.36695 22.41791 22.47042 22.53837 22.55553 22.57160 22.57872 22.62365 22.65358 22.67031 22.67900 22.76287 31.49237 41.44080 41.45336 41.46074 41.50867 41.53187 41.54549 41.56655 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 O O O O O O O N 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 -0.397325 -0.239343 -0.242079 -0.418985 -0.232401 -0.432370 -0.249536 -0.398095 -0.134120 -0.393958 -0.505455 0.116980 0.134995 0.197363 0.101504 0.183061 -0.353749 -0.327959 -0.214942 -0.220798 0.105462 0.302179 0.287524 0.249139 0.251433 0.314313 0.350435 0.255343 0.278872 0.239138 0.240039 0.389969 0.374341 0.389027 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O O N C C C C C C C C C C C C C -0.007356 -0.239343 -0.242079 -0.044644 -0.232401 -0.043342 -0.249536 -0.047659 0.168058 0.142705 0.060292 0.116980 0.134995 0.197363 0.101504 0.183061 -0.098407 -0.049088 0.024196 0.019241 0.105462 0.00000 7.14201993e-01 -5.46253277e-01 -1.44178148e+00 2.09367226e+02 -6.45306298e+00 1.76744211e+02 -1.82316908e+01 7.58715519e-03 1.18868721e+02 -11.6916 -4.0304 -0.0004 0.0002 0.0004 4.8593 12.4043 20.4190 32.7569 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4885 20.4135 32.7307 37.2050 52.8479 56.1168 74.7127 86.1626 115.8295 118.6645 129.3429 149.3985 185.9594 197.8914 212.3230 251.7603 272.6736 312.1280 337.9417 385.3771 408.0942 420.1304 431.1343 498.3652 506.0159 516.2259 552.9078 571.1443 587.6987 593.5164 598.4086 618.2426 636.5387 637.9996 651.6883 690.2397 712.4731 724.9310 755.3258 772.6683 776.1761 792.9067 817.2668 878.3567 895.9375 897.6168 932.8792 973.1957 1004.4773 1008.3065 1023.5017 1037.2448 1046.3206 1063.1454 1092.4213 1097.6476 1121.6916 1159.8888 1164.0428 1179.4989 1189.8975 1228.5423 1240.9258 1256.9642 1269.6512 1281.2330 1295.8241 1323.2433 1333.9900 1359.2085 1378.7603 1384.5320 1427.1532 1445.2279 1465.8395 1470.7198 1492.4540 1578.9917 1588.6023 1601.9032 1637.2225 1648.0786 1668.4735 2993.6416 3010.4500 3035.8369 3049.4682 3101.9742 3135.5064 3148.8196 3164.0843 3181.3886 3508.8576 3514.6300 3518.7615 3529.5461 6.8681 11.4840 8.1357 8.7827 7.6767 7.9262 8.6763 6.3287 3.9527 4.9540 3.5231 6.9410 6.2755 6.3990 3.5309 7.0550 7.0501 4.7613 6.0060 6.4778 3.4813 4.6351 4.8157 3.9393 1.9162 4.3768 3.8021 2.6644 2.8753 1.4354 4.6319 1.2334 1.5039 1.5413 4.3424 3.8907 5.3825 4.8917 5.4882 1.9824 1.9501 2.2047 3.4388 3.8377 3.9170 1.5389 2.8115 1.4054 1.3543 5.1989 3.0248 2.6441 2.5497 2.1848 2.6050 2.5514 2.0673 2.1566 1.8884 1.0747 1.2797 1.3503 1.4129 1.7373 1.5125 1.6488 1.1836 2.6399 1.4642 2.3735 10.2990 1.7662 2.1485 1.0964 1.2642 1.7776 2.6384 7.0374 9.0553 6.3164 8.6246 8.4480 8.1000 1.0613 1.0816 1.0628 1.0967 1.1035 1.0864 1.0913 1.0965 1.0976 1.0782 1.0639 1.0643 1.0642 0.0005 0.0028 0.0051 0.0072 0.0126 0.0147 0.0285 0.0277 0.0312 0.0411 0.0347 0.0913 0.1279 0.1476 0.0938 0.2635 0.3088 0.2733 0.4041 0.5668 0.3416 0.4820 0.5274 0.5765 0.2891 0.6872 0.6848 0.5121 0.5851 0.2979 0.9773 0.2778 0.3590 0.3696 1.0866 1.0921 1.6098 1.5146 1.8448 0.6973 0.6922 0.8167 1.3533 1.7445 1.8525 0.7306 1.4416 0.7842 0.8051 3.1142 1.8669 1.6761 1.6446 1.4549 1.8316 1.8111 1.5325 1.7094 1.5076 0.8809 1.0675 1.2008 1.2819 1.6173 1.4365 1.5947 1.1709 2.7235 1.5351 2.5835 11.5351 1.9947 2.5783 1.3493 1.6005 2.2654 3.4625 10.3376 13.4643 9.5497 13.6208 13.5194 13.2853 5.6040 5.7752 5.7709 6.0087 6.2559 6.2929 6.3749 6.4680 6.5453 7.8212 7.7429 7.7641 7.8112 0.0384 0.5276 1.2775 2.0398 1.8845 1.1973 0.3776 1.3158 1.2572 3.3568 2.5077 4.3330 7.7883 3.2586 1.1429 2.0375 1.2094 0.5086 10.7923 8.7888 11.4671 25.1262 35.2307 29.3505 23.5292 4.1599 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