Gaussian 09 GINC-KIMIK2035 CBGUSER 000297872 EM64L-G09RevD.01 21-Apr-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 306.1662999999998 0 1 AuxInfo=1/0/N:22,20,21,16,17,10,11,19,13,12,15,14,23,18,7,9,8,3,2,5,6,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,21.1,22.1/rA:40OO1O1O1OO1NNNCCC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s8;;s1s12;s2s7s11;s3s9s10;s12;s12;s1s4s8;s9;s16;s17;s20s21;s5s6s19;s10;s10;s11;s11;s13;s13;s7;s8;s16;s17;s9;s19;s19;s20;s21;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4094.inp" -scrdir="/scratch/" chk=000297872.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000297872 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 16 16 17 17 19 19 19 20 20 21 21 22 13 18 14 15 18 23 40 23 10 14 30 11 18 31 15 19 34 15 24 25 14 26 27 13 16 17 28 29 20 32 21 33 23 35 36 22 37 22 38 39 1.482 1.3645 1.2237 1.214 1.2228 1.3595 1.0215 1.2111 1.4765 1.3925 1.0175 1.4771 1.4082 1.0306 1.4027 1.4692 1.0315 1.54 1.1178 1.1155 1.5321 1.1181 1.1193 1.4984 1.4029 1.4028 1.1036 1.1099 1.3974 1.0892 1.3971 1.0952 1.5226 1.1252 1.1177 1.3989 1.0886 1.399 1.0889 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 13 23 10 10 14 11 11 18 15 15 19 7 7 7 15 15 24 8 8 8 14 14 26 13 13 16 1 1 1 12 12 28 2 2 7 3 3 9 12 12 20 12 12 21 1 1 4 9 9 9 23 23 35 16 16 22 17 17 22 20 20 21 5 5 6 1 5 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 18 40 14 30 30 18 31 31 19 34 34 15 24 25 24 25 25 14 26 27 26 27 27 16 17 17 12 28 29 28 29 29 7 11 11 9 10 10 20 32 32 21 33 33 4 8 8 23 35 36 35 36 36 22 37 37 22 38 38 21 39 39 6 19 19 116.2228 113.5397 119.5332 115.7202 121.8676 116.057 114.4236 116.5039 119.1853 119.8065 115.4987 110.0713 110.3056 109.5829 111.0432 108.9711 106.795 110.5408 108.3031 109.3921 109.5814 112.3063 106.566 120.1506 119.7786 120.0705 103.7939 105.8793 108.9544 113.8342 113.5625 110.2253 121.3738 121.993 116.6048 122.6961 122.695 114.5612 119.8503 119.9373 120.2099 119.784 120.0767 120.1393 124.3354 109.5535 125.9938 112.3089 110.0879 109.7149 108.7241 109.0758 106.7658 120.0851 119.9031 120.0118 120.163 119.8126 120.0243 120.0426 119.9728 119.9845 121.0024 111.6011 127.3952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 18 18 18 13 13 40 40 14 14 14 30 30 30 10 10 30 30 18 18 18 31 31 31 11 11 31 31 19 19 34 34 15 15 15 34 34 34 7 7 24 24 25 25 8 8 26 26 27 27 16 16 16 17 17 17 13 13 17 17 13 13 16 16 12 12 32 32 12 12 33 33 9 9 35 35 36 36 16 16 37 37 17 17 38 38 1 1 1 1 1 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 13 13 13 18 18 23 23 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 18 18 18 18 15 15 15 15 19 19 19 19 19 19 15 15 15 15 15 15 14 14 14 14 14 14 13 13 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 22 12 28 29 4 8 6 19 15 24 25 15 24 25 2 11 2 11 14 26 27 14 26 27 1 4 1 4 3 10 3 10 23 35 36 23 35 36 3 9 3 9 3 9 2 7 2 7 2 7 1 28 29 1 28 29 20 32 20 32 21 33 21 33 22 37 22 37 22 38 22 38 5 6 5 6 5 6 21 39 21 39 20 39 20 39 -155.1284 84.7101 -33.8272 -1.7228 -177.9849 -0.658 178.9464 -80.488 42.3879 159.6876 80.6735 -156.4507 -39.151 -7.4787 174.4187 -167.4469 14.4506 83.6176 -156.3219 -40.5488 -56.5229 63.5375 179.3107 -157.6786 26.1364 -18.3776 165.4373 23.3747 -159.0768 176.0268 -6.4247 91.8834 -29.4163 -146.6306 -61.9082 176.7921 59.5778 -106.6509 75.8005 130.9075 -46.6411 13.544 -164.0046 26.749 -155.1611 -92.5415 85.5483 149.227 -32.6832 -68.1524 46.459 173.6865 112.0627 -133.3259 -6.0985 -179.2913 1.2789 0.493 -178.9368 178.977 -1.0576 -0.8081 179.1573 0.0819 -179.8924 179.5101 -0.4642 0.5497 -179.5866 -179.4156 0.4481 -38.4781 141.0952 83.5999 -96.8269 -160.3288 19.2444 -0.3409 179.7692 179.6334 -0.2565 0.0236 179.9135 -179.8399 0.05 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 240 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 12846 LenP2D= 40308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 9.90D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00248 0.00378 0.00482 0.00600 0.00777 0.00870 0.01096 0.01193 0.01476 0.01564 0.01982 0.02044 0.02080 0.02094 0.02101 0.02111 0.02112 0.02115 0.02125 0.02214 0.02657 0.02906 0.03635 0.03874 0.04188 0.05044 0.05768 0.06274 0.06400 0.06488 0.06785 0.06931 0.07183 0.07987 0.08830 0.09231 0.09606 0.10065 0.10650 0.11697 0.13084 0.13402 0.14460 0.14835 0.15179 0.15663 0.15921 0.15990 0.16003 0.16013 0.16040 0.16069 0.18220 0.21462 0.21999 0.22044 0.22130 0.22948 0.23351 0.23845 0.24503 0.24872 0.25099 0.25214 0.25596 0.25772 0.26742 0.26834 0.28004 0.29288 0.30131 0.30513 0.31169 0.31656 0.31754 0.31809 0.31824 0.32123 0.32519 0.32664 0.33312 0.33998 0.34484 0.34650 0.34906 0.34954 0.34966 0.35000 0.35294 0.36692 0.41136 0.41408 0.41802 0.41946 0.42809 0.43128 0.44794 0.44984 0.45412 0.45668 0.45779 0.46093 0.47176 0.49720 0.53084 0.64919 0.71104 0.78287 0.93441 0.96254 0.99007 1.08353 3.21024 RFO step: Lambda=-1.37118907D-07. 1 2 3 0.00142876 0.00000133 0.00000000 0.00000066 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.87045 2.61233 2.40085 2.39374 2.40700 2.59774 1.94479 2.37275 2.79650 2.60550 1.93302 2.75199 2.59385 1.92892 2.61213 2.76716 1.94607 2.92509 2.08449 2.07915 2.92896 2.09043 2.08798 2.85272 2.68140 2.68078 2.08042 2.08305 2.66818 2.07357 2.66937 2.07056 2.90871 2.08995 2.08332 2.67467 2.07067 2.67291 2.06913 2.07123 2.03681 2.01509 2.11788 2.04131 2.07841 2.13938 2.08806 2.03956 2.11802 2.03707 2.05489 1.90142 1.88702 1.91045 1.94753 1.89970 1.91743 1.97679 1.90610 1.88965 1.90518 1.90179 1.88203 2.09870 2.10164 2.08284 1.93774 1.78330 1.87295 1.96266 1.96266 1.93452 2.14549 2.14037 1.99724 2.17264 2.13517 1.97253 2.10231 2.08779 2.09308 2.09813 2.10782 2.07717 2.16502 1.93242 2.18497 1.94180 1.87507 1.95689 1.91603 1.87882 1.89482 2.09322 2.09453 2.09542 2.09739 2.08050 2.10530 2.09245 2.09424 2.09650 2.17323 1.94994 2.15982 -1.65824 2.52882 0.49297 -0.15156 3.03067 -0.25300 2.86812 -1.43102 0.68844 2.77676 1.38779 -2.77594 -0.68761 -0.13665 3.01889 -2.94878 0.20676 1.64347 -2.51257 -0.46766 -1.29965 0.82750 2.87240 3.11998 0.01958 -0.21492 2.96788 0.31673 -2.74528 3.04740 -0.01461 1.82383 -0.27375 -2.35420 -0.90282 -3.00041 1.20232 -1.75856 1.30539 2.44246 -0.77677 0.32355 -2.89568 0.14711 -3.00838 -1.98055 1.14714 2.25137 -0.90412 -1.53590 0.45003 2.64851 1.60085 -2.69640 -0.49792 3.13160 -0.00787 -0.00521 3.13851 -3.12783 0.00147 0.00896 3.13827 -0.00007 3.13887 3.13939 -0.00485 -0.00747 3.13413 -3.13699 0.00461 -0.65986 2.46145 1.41334 -1.74854 -2.81036 0.31095 0.00164 3.14126 -3.13730 0.00232 0.00212 -3.13750 -3.13947 0.00410 -0.00005 -0.00004 -0.00005 -0.00006 -0.00001 0.00008 0.00003 0.00004 -0.00002 0.00004 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00006 0.00003 -0.00007 0.00002 0.00004 -0.00001 0.00003 -0.00002 0.00004 -0.00002 -0.00002 -0.00010 0.00002 0.00004 0.00003 0.00003 -0.00002 -0.00008 0.00002 0.00002 0.00005 0.00000 0.00000 0.00002 -0.00004 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00004 -0.00007 -0.00002 0.00001 0.00001 0.00000 -0.00006 0.00007 -0.00004 0.00002 0.00002 -0.00007 0.00002 0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00003 -0.00005 0.00000 -0.00002 -0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00004 0.00002 0.00004 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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0.00001 0.00001 0.00007 -0.00008 -0.00002 0.00003 -0.00003 -0.00004 0.00002 0.00002 -0.00003 -0.00028 0.00031 -0.00013 0.00006 0.00007 -0.00031 0.00001 -0.00007 0.00020 0.00007 0.00011 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00004 0.00003 -0.00058 -0.00060 -0.00062 0.00071 0.00069 -0.00013 -0.00042 0.00023 0.00029 0.00021 0.00029 0.00034 0.00026 -0.00019 -0.00022 -0.00021 -0.00024 -0.00101 -0.00079 -0.00070 -0.00062 -0.00041 -0.00031 0.00037 0.00037 0.00002 0.00002 -0.00020 0.00002 0.00018 0.00040 0.00073 0.00065 0.00055 0.00034 0.00026 0.00016 0.00095 0.00073 0.00100 0.00078 0.00102 0.00080 -0.00102 -0.00099 -0.00114 -0.00111 -0.00118 -0.00115 -0.00084 -0.00075 -0.00069 -0.00070 -0.00062 -0.00056 0.00009 0.00001 -0.00004 -0.00012 -0.00013 0.00015 0.00001 0.00028 0.00002 0.00001 0.00010 0.00009 0.00005 0.00015 -0.00022 -0.00012 -0.00260 -0.00289 -0.00265 -0.00293 -0.00236 -0.00265 0.00004 -0.00001 0.00005 0.00000 -0.00008 -0.00002 -0.00018 -0.00012 2.87039 2.61224 2.40081 2.39366 2.40696 2.59777 1.94491 2.37279 2.79659 2.60565 1.93302 2.75205 2.59389 1.92895 2.61213 2.76724 1.94600 2.92504 2.08447 2.07918 2.92902 2.09040 2.08798 2.85276 2.68140 2.68077 2.08043 2.08306 2.66817 2.07358 2.66937 2.07055 2.90870 2.08992 2.08334 2.67469 2.07066 2.67288 2.06914 2.07122 2.03668 2.01495 2.11778 2.04126 2.07857 2.13945 2.08812 2.03937 2.11806 2.03712 2.05493 1.90145 1.88692 1.91050 1.94760 1.89967 1.91739 1.97668 1.90614 1.88970 1.90539 1.90158 1.88207 2.09874 2.10155 2.08289 1.93769 1.78340 1.87285 1.96265 1.96272 1.93454 2.14550 2.14044 1.99716 2.17262 2.13520 1.97250 2.10227 2.08781 2.09310 2.09810 2.10755 2.07748 2.16489 1.93248 2.18504 1.94149 1.87508 1.95681 1.91623 1.87889 1.89493 2.09323 2.09451 2.09545 2.09740 2.08050 2.10528 2.09245 2.09422 2.09651 2.17323 1.94990 2.15985 -1.65882 2.52822 0.49235 -0.15085 3.03137 -0.25313 2.86771 -1.43078 0.68873 2.77697 1.38808 -2.77560 -0.68735 -0.13684 3.01866 -2.94898 0.20652 1.64246 -2.51336 -0.46836 -1.30027 0.82709 2.87209 3.12035 0.01995 -0.21489 2.96789 0.31652 -2.74526 3.04758 -0.01421 1.82456 -0.27310 -2.35365 -0.90248 -3.00015 1.20249 -1.75761 1.30612 2.44346 -0.77599 0.32458 -2.89488 0.14609 -3.00937 -1.98170 1.14603 2.25019 -0.90527 -1.53674 0.44928 2.64782 1.60015 -2.69702 -0.49848 3.13169 -0.00786 -0.00525 3.13839 -3.12796 0.00162 0.00897 3.13855 -0.00005 3.13888 3.13949 -0.00476 -0.00741 3.13428 -3.13720 0.00449 -0.66246 2.45856 1.41069 -1.75148 -2.81272 0.30829 0.00168 3.14125 -3.13725 0.00232 0.00204 -3.13752 -3.13965 0.00398 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000024 0.005273 0.001429 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.013031e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 16 16 17 17 19 19 19 20 20 21 21 22 13 18 14 15 18 23 40 23 10 14 30 11 18 31 15 19 34 15 24 25 14 26 27 13 16 17 28 29 20 32 21 33 23 35 36 22 37 22 38 39 1.519 1.3824 1.2705 1.2667 1.2737 1.3747 1.0291 1.2556 1.4798 1.3788 1.0229 1.4563 1.3726 1.0207 1.3823 1.4643 1.0298 1.5479 1.1031 1.1002 1.5499 1.1062 1.1049 1.5096 1.4189 1.4186 1.1009 1.1023 1.4119 1.0973 1.4126 1.0957 1.5392 1.106 1.1024 1.4154 1.0957 1.4144 1.0949 1.096 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 13 23 10 10 14 11 11 18 15 15 19 7 7 7 15 15 24 8 8 8 14 14 26 13 13 16 1 1 1 12 12 28 2 2 7 3 3 9 12 12 20 12 12 21 1 1 4 9 9 9 23 23 35 16 16 22 17 17 22 20 20 21 5 5 6 1 5 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 18 40 14 30 30 18 31 31 19 34 34 15 24 25 24 25 25 14 26 27 26 27 27 16 17 17 12 28 29 28 29 29 7 11 11 9 10 10 20 32 32 21 33 33 4 8 8 23 35 36 35 36 36 22 37 37 22 38 38 21 39 39 6 19 19 116.7006 115.4561 121.3458 116.9587 119.084 122.5773 119.637 116.8584 121.3534 116.7152 117.7363 108.9434 108.1182 109.4606 111.5853 108.8445 109.8607 113.2618 109.2117 108.2689 109.1588 108.9647 107.8326 120.2464 120.4149 119.3382 111.0246 102.1757 107.3124 112.4522 112.4521 110.8401 122.9278 122.6339 114.4333 124.4832 122.336 113.0177 120.4533 119.6217 119.9249 120.2138 120.7694 119.0131 124.0463 110.7195 125.1893 111.2567 107.4337 112.1213 109.7802 107.6483 108.565 119.9328 120.008 120.059 120.1717 119.2036 120.6247 119.8884 119.9911 120.1204 124.5169 111.7235 123.7486 -DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 18 18 18 13 13 40 40 14 14 14 30 30 30 10 10 30 30 18 18 18 31 31 31 11 11 31 31 19 19 34 34 15 15 15 34 34 34 7 7 24 24 25 25 8 8 26 26 27 27 16 16 16 17 17 17 13 13 17 17 13 13 16 16 12 12 32 32 12 12 33 33 9 9 35 35 36 36 16 16 37 37 17 17 38 1 1 1 1 1 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 13 13 13 18 18 23 23 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 18 18 18 18 15 15 15 15 19 19 19 19 19 19 15 15 15 15 15 15 14 14 14 14 14 14 13 13 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 12 28 29 4 8 6 19 15 24 25 15 24 25 2 11 2 11 14 26 27 14 26 27 1 4 1 4 3 10 3 10 23 35 36 23 35 36 3 9 3 9 3 9 2 7 2 7 2 7 1 28 29 1 28 29 20 32 20 32 21 33 21 33 22 37 22 37 22 38 22 38 5 6 5 6 5 6 21 39 21 39 20 39 20 -95.0102 144.8907 28.245 -8.6835 173.6447 -14.4958 164.3313 -81.9912 39.4449 159.0969 79.5145 -159.0494 -39.3974 -7.8293 172.9695 -168.9525 11.8464 94.1639 -143.9595 -26.7952 -74.4645 47.4121 164.5764 178.7616 1.1221 -12.3137 170.0467 18.147 -157.293 174.6032 -0.8368 104.498 -15.6849 -134.8859 -51.728 -171.9109 68.8881 -100.7581 74.7935 139.9426 -44.5058 18.5381 -165.9103 8.4288 -172.3675 -113.4773 65.7264 128.9941 -51.8021 -88.0008 25.7847 151.7487 91.7219 -154.4926 -28.5287 179.4273 -0.451 -0.2984 179.8233 -179.2117 0.0844 0.5135 179.8095 -0.0039 179.844 179.874 -0.278 -0.4278 179.5723 -179.7361 0.2639 -37.8073 141.0305 80.9782 -100.184 -161.0219 17.8158 0.0939 179.981 -179.754 0.1331 0.1216 -179.7653 -179.8784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 306.1662999999998 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-182.0512 -1494.8016 -1246.9253 -623.0684 1.6783 143.1304 -220.7381 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 0 0 0 0 306.1662999999998 AuxInfo=1/0/N:22,20,21,16,17,10,11,19,13,12,15,14,23,18,7,9,8,3,2,5,6,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,21.1,22.1/rA:40OO1O1O1OO1NNNCCC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s8;;s1s12;s2s7s11;s3s9s10;s12;s12;s1s4s8;s9;s16;s17;s20s21;s5s6s19;s10;s10;s11;s11;s13;s13;s7;s8;s16;s17;s9;s19;s19;s20;s21;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.424742 0.000000 7.938306 4.623363 0.000000 2.346268 3.986674 6.156261 0.000000 4.574117 3.427343 3.768015 2.578148 0.000000 5.158663 4.787837 5.083069 3.658581 2.328594 0.000000 5.783670 2.327980 3.314435 4.585501 3.451089 5.506643 0.000000 2.266641 2.828426 6.404002 2.349783 3.763853 5.257499 3.736309 0.000000 6.310276 2.979083 2.344759 4.930842 2.718482 3.581582 3.040104 5.099288 0.000000 6.881191 2.850464 2.469423 5.657386 3.976527 5.688110 1.479843 4.990752 2.445386 0.000000 3.653860 2.477949 5.344386 2.896828 3.405669 5.381368 2.463976 1.456293 4.465024 3.861487 0.000000 2.496299 5.543825 8.625572 3.577594 5.133689 4.520106 7.235972 4.404148 6.680171 7.996360 5.622756 0.000000 1.518977 5.528154 8.612154 2.800213 4.978547 4.945556 6.907465 3.668483 6.921314 7.899907 4.942803 1.509594 0.000000 4.511810 1.270477 4.254341 3.665051 3.128147 5.009998 1.378769 2.511165 3.199853 2.492737 1.549937 6.007175 5.694232 0.000000 7.025539 3.414597 1.266710 5.490978 3.267662 4.653845 2.464374 5.462720 1.382278 1.547892 4.488320 7.748372 7.788046 3.215180 0.000000 3.325746 6.264573 9.708804 4.879267 6.390710 5.685445 8.191181 5.265376 7.624771 8.896614 6.575860 1.418934 2.539724 6.894904 8.745364 0.000000 3.361441 5.341125 7.805071 3.561021 4.420257 3.303600 6.940719 4.781256 5.844441 7.504988 5.740876 1.418609 2.541585 5.852464 7.011435 2.449149 0.000000 1.382387 3.561051 6.683935 1.273728 3.395365 4.472921 4.558932 1.372605 5.260920 5.710197 2.481414 3.317572 2.470890 3.389180 5.834463 4.389277 3.683713 0.000000 6.397666 4.009802 2.891334 4.808176 2.413550 2.468424 4.185766 5.612567 1.464320 3.799954 5.178278 6.352837 6.695629 4.205148 2.482190 7.389910 5.295012 5.411030 0.000000 4.566351 6.742609 10.028709 5.881315 6.960598 5.893540 8.803295 6.274048 7.820793 9.307622 7.485767 2.457189 3.838922 7.551596 9.054683 1.411938 2.829696 5.474348 7.520631 0.000000 4.589923 5.889587 8.195832 4.841561 5.207024 3.646887 7.649388 5.870264 6.093376 7.983482 6.760534 2.454511 3.838790 6.609201 7.389416 2.824747 1.412569 4.923846 5.471905 2.449315 0.000000 5.086294 6.570900 9.327657 5.866436 6.448121 5.020644 8.555687 6.537787 7.116051 8.883011 7.568053 2.837357 4.346912 7.422569 8.427695 2.447697 2.450378 5.698162 6.648403 1.415376 1.414441 0.000000 5.196978 3.940365 3.898543 3.478990 1.374665 1.255603 4.344437 4.748609 2.479463 4.477758 4.571083 5.114862 5.339271 4.024326 3.437341 6.291446 4.086690 4.249030 1.539222 6.598546 4.541652 5.835054 0.000000 6.916382 2.555719 3.286559 6.022193 4.516736 5.974905 2.102841 5.097009 2.651473 1.103064 4.159461 7.933761 7.971415 2.651638 2.206581 8.684749 7.484815 5.889805 4.113594 8.994112 7.836817 8.594784 4.854518 0.000000 7.829361 3.864119 2.603284 6.540841 4.844784 6.627746 2.117863 5.830863 3.353285 1.100239 4.573070 9.053978 8.887734 3.364115 2.169486 9.970106 8.573612 6.620655 4.628249 10.403291 9.069436 9.981774 5.389796 1.803303 0.000000 4.312468 3.142857 5.933859 3.844904 4.445283 6.481509 2.784939 2.098733 5.296086 4.218352 1.106205 6.488171 5.704226 2.179766 5.119771 7.347619 6.739261 3.306556 6.142890 8.305551 7.769127 8.495851 5.636645 4.487993 4.734405 0.000000 3.920218 3.220739 5.078093 2.530890 2.944742 5.081623 2.681870 2.085769 4.504700 4.073307 1.104911 5.792140 5.003767 2.176289 4.438325 6.908838 5.797034 2.594704 5.001067 7.860766 6.900998 7.857829 4.264673 4.616749 4.708317 1.786930 0.000000 2.055406 6.387714 9.646098 3.699633 6.024807 6.026921 7.768640 4.289412 7.977298 8.831336 5.639738 2.181814 1.100913 6.528560 8.810031 2.699383 3.433927 3.238144 7.792031 4.094193 4.611071 4.875654 6.435226 8.880240 9.797846 6.262968 5.737469 0.000000 2.125769 5.771510 8.295797 2.357993 4.553524 4.535131 6.843360 3.883066 6.803544 7.851786 4.954253 2.182882 1.102304 5.763228 7.606558 3.426089 2.713016 2.536650 6.429103 4.608134 4.105053 4.879208 4.965762 8.068289 8.800351 5.769624 4.769955 1.813986 0.000000 6.068438 3.224122 3.418670 4.648011 3.600205 5.835910 1.022912 3.995165 3.675186 2.146810 2.580123 7.664584 7.171138 2.078095 2.910704 8.711880 7.395172 4.763523 4.631459 9.423933 8.218395 9.199424 4.667813 2.990699 2.404652 2.749999 2.449454 7.999732 6.982760 0.000000 2.365579 2.996493 7.086125 3.220822 4.631584 5.947023 4.250193 1.020742 5.641825 5.425688 2.152409 4.501827 3.867427 2.959602 6.049403 5.105741 5.064507 2.047422 6.262303 6.090984 6.052852 6.511288 5.490651 5.342838 6.263311 2.455584 3.001144 4.333204 4.334132 4.632165 0.000000 3.386421 6.730550 10.443374 5.314280 7.103736 6.634017 8.643422 5.421727 8.401393 9.455995 6.824138 2.180952 2.744156 7.302138 9.447830 1.097287 3.443066 4.650071 8.275432 2.177932 3.922033 3.441974 7.158037 9.227450 10.504265 7.469485 7.215123 2.481567 3.748404 9.133483 5.123553 0.000000 3.464945 5.123315 7.053428 2.927463 3.553269 2.433893 6.411578 4.566920 5.281266 6.987143 5.328311 2.191661 2.766964 5.453517 6.375654 3.449306 1.095695 3.406806 4.601688 3.925252 2.167313 3.435867 3.246985 7.113807 8.018009 6.378787 5.202743 3.782345 2.528311 6.766791 5.060399 4.358263 0.000000 5.667609 2.112105 3.227194 4.625755 2.866503 3.719290 2.875688 4.467786 1.029813 2.501993 3.994333 6.093571 6.374862 2.661280 2.061816 6.931384 5.389059 4.724342 2.146714 7.130578 5.637903 6.534261 2.743546 2.374860 3.556047 4.823862 4.261772 7.396032 6.407128 3.698693 4.877326 7.658063 4.980643 0.000000 7.223102 4.840375 2.416339 5.404188 2.857373 3.061825 4.525158 6.342727 2.082730 4.039415 5.743275 7.252653 7.497733 4.821824 2.536357 8.359373 6.170366 6.146286 1.105955 8.523034 6.386868 7.620496 2.178190 4.551823 4.660623 6.651224 5.405764 8.590684 7.109113 4.784668 7.072796 9.244781 5.372156 3.003981 0.000000 6.835667 4.554008 3.721873 5.477804 3.308625 2.591390 5.087159 6.288814 2.139027 4.573632 6.018210 6.420258 6.998119 4.992236 3.300176 7.329925 5.246874 6.013611 1.102446 7.253384 5.135097 6.237228 2.147907 4.681519 5.412788 7.001989 5.939469 8.091985 6.809386 5.633642 6.841810 8.285338 4.686825 2.601331 1.793013 0.000000 5.372200 7.508091 10.967598 6.883671 7.998172 6.947790 9.654528 7.076972 8.716252 10.135767 8.325380 3.448977 4.715849 8.378242 9.952720 2.177554 3.925437 6.374572 8.481909 1.095750 3.442846 2.181197 7.632729 9.741486 11.227088 9.080249 8.777129 4.793507 5.558714 10.313929 6.772534 2.507347 5.020989 7.977395 9.506128 8.164680 0.000000 5.399266 6.091501 7.797176 5.240895 5.094431 3.183737 7.701532 6.421685 5.758953 7.867513 7.127298 3.440760 4.708858 6.807282 7.090088 3.919625 2.168762 5.509425 4.956615 3.446033 1.094937 2.185728 4.179398 7.755281 8.928662 8.182363 7.190551 5.559580 4.800016 8.270769 6.701855 5.016904 2.478234 5.447697 5.803943 4.469845 4.354045 0.000000 6.145639 7.231791 9.807741 6.861352 7.195385 5.600465 9.250241 7.488323 7.568185 9.434333 8.455922 3.933403 5.442954 8.170254 8.921213 3.440717 3.443554 6.713642 7.071157 2.180712 2.181259 1.096046 6.434956 9.077905 10.525041 9.386992 8.772250 5.952023 5.955966 9.947096 7.433673 4.347017 4.338429 7.011580 8.031272 6.505653 2.512104 2.522241 0.000000 3.723200 3.645055 4.745293 1.587603 1.029138 2.542751 3.909465 3.204414 3.632147 4.698152 3.150425 4.414249 4.071477 3.315692 4.200470 5.733286 3.878975 2.568398 3.341133 6.460633 4.887495 6.103032 2.040827 5.183366 5.577948 4.210377 2.636950 5.087928 3.583766 3.995735 4.117160 6.375789 3.004690 3.580740 3.838890 4.115460 7.509614 4.956748 6.958590 0.000000 0.4031919 0.1589756 0.1332686 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= 250 250 250 250 250 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 12797 LenP2D= 40000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.06D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 254 254 254 254 254 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1157.42550390413 -1157.23126638311 0.194237521017 -1157.75213674669 -0.520870363570 -1157.84067195563 -0.088535208946 -1157.91071008918 -0.070038133551 -1157.91428311554 -0.003573026357 -1157.91537542217 -0.001092306632 -1157.91543875129 -0.000063329116 -1157.91545040165 -0.000011650358 -1157.91564351735 -0.000193115708 -1157.91564353512 -0.000000017771 -1157.91564396386 -0.000000428736 -1157.91564412120 -0.000000157335 -1157.91564416353 -0.000000042336 -1157.91564416619 -0.000000002663 -1157.91564416634 -0.000000000146 -1157.91564416639 -0.000000000052 -1157.91564416630 0.000000000090 -1157.91564417 18 1.153566252412e+03 -6.734887307323e+03 2.410940096591e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.49019250e-01 1.36255249e+00 -9.23066142e-02 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 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005961368 0.007329564 -0.008943024 -0.036263163 -0.018570149 -0.055496657 0.055074637 -0.038181185 0.029234037 0.036487180 -0.022135528 0.043274995 0.014917156 0.014601850 0.019391390 -0.052959720 -0.046173205 0.009589585 -0.005149913 -0.000652380 -0.005597966 0.013071205 -0.010358553 0.000810902 -0.001228596 -0.000780369 0.008244417 0.006698013 0.008982071 -0.010087939 -0.003423479 0.013426281 0.013957701 0.004085787 -0.004441360 0.010709193 0.000622471 -0.003591062 0.002435978 0.044728296 0.016839772 0.049925430 -0.051332169 0.028828384 -0.035632074 -0.002818778 0.004516737 0.002840380 0.009772725 -0.005858781 0.002834016 -0.028546592 0.043504109 -0.035902409 0.004385992 -0.012722907 -0.015704081 -0.008438835 0.006125658 -0.001277140 0.001602418 -0.007734426 -0.006312431 -0.005615165 -0.005297470 -0.007764799 0.039219741 0.026698674 -0.011180154 -0.001464929 -0.001799223 0.009472398 -0.007866231 -0.003912198 0.002356964 0.000833975 -0.007026766 -0.000830669 -0.005305946 -0.000087945 -0.009218342 -0.001165128 -0.002681381 0.001557533 -0.006546396 0.000911950 -0.001232501 -0.002404645 0.002078398 0.005148862 -0.000992090 -0.003267711 0.005688135 -0.001382386 0.003649483 0.002852496 -0.000460162 0.000725311 0.001039216 0.006346025 0.003561423 0.000006841 -0.007308809 0.010041292 -0.002350560 0.002720899 0.003488798 0.007977667 -0.004499913 0.001906517 -0.001137180 0.001217125 -0.003917583 -0.002428197 -0.003134332 -0.002042084 -0.003371939 0.002485104 0.004015994 -0.014880074 0.055496657 0.018008521 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1157.94513333233 -1157.94515360782 -0.000020275490 -1157.94515327006 0.000000337759 -1157.94515374415 -0.000000474093 -1157.94515377612 -0.000000031972 -1157.94515378385 -0.000000007733 -1157.94515378469 -0.000000000837 -1157.94515378482 -0.000000000126 -1157.94515378472 0.000000000097 -1157.94515378 9 1.152658067498e+03 -6.681491009041e+03 2.384846996899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 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 V V V V V V V V V V V V V V V V V V V V -18.819274 -18.784980 -18.776955 -18.762616 -18.755625 -18.738818 -14.059944 -14.056497 -14.026073 -10.076005 -10.028921 -10.028540 -10.003973 -9.978189 -9.966505 -9.957875 -9.944517 -9.918760 -9.910888 -9.909323 -9.909019 -9.903952 -9.902117 -1.031864 -0.998527 -0.976162 -0.950004 -0.948601 -0.919544 -0.882919 -0.871659 -0.847633 -0.780423 -0.726358 -0.707258 -0.686151 -0.675100 -0.655661 -0.631033 -0.577074 -0.561665 -0.558207 -0.548711 -0.538416 -0.533866 -0.513365 -0.500612 -0.483783 -0.467558 -0.464044 -0.447996 -0.438739 -0.431072 -0.430002 -0.419821 -0.416545 -0.412220 -0.406607 -0.402548 -0.389101 -0.381510 -0.377838 -0.372231 -0.369057 -0.367573 -0.359585 -0.344263 -0.341637 -0.330639 -0.329035 -0.319089 -0.314615 -0.306357 -0.297782 -0.271351 -0.265877 -0.261366 -0.255166 -0.253138 -0.236981 -0.232387 -0.227816 -0.226804 -0.210045 -0.205394 -0.055950 -0.053790 -0.048059 -0.040152 -0.036369 -0.026371 0.028526 0.038239 0.052046 0.073633 0.083561 0.092696 0.097804 0.099093 0.105846 0.110725 0.117384 0.121634 0.127964 0.134563 0.136275 0.138255 0.146802 0.147265 0.151407 0.155720 0.158248 0.163960 0.170429 0.176765 0.178716 0.184954 0.193913 0.206532 0.216243 0.220418 0.231874 0.237439 0.242521 0.249601 0.257408 0.262985 0.268574 0.274694 0.279122 0.283409 0.292329 0.297067 0.304989 0.311893 0.314947 0.318472 0.331117 0.334635 0.336412 0.345568 0.346337 0.350643 0.355890 0.359639 0.361258 0.373561 0.376274 0.379858 0.383105 0.393522 0.399105 0.407800 0.409570 0.415403 0.431579 0.438728 0.444142 0.445231 0.461425 0.467851 0.475619 0.483603 0.489411 0.496105 0.500328 0.513680 0.526450 0.529199 0.554604 0.565664 0.574905 0.595058 0.603378 0.609759 0.618727 0.627156 0.638524 0.648144 0.661614 0.669583 0.676836 0.692531 0.708834 0.713787 0.725006 0.743487 0.759801 0.766421 0.775031 0.782185 0.785540 0.809647 0.818026 0.829819 0.843729 0.856196 0.862791 0.863879 0.875910 0.879830 0.902144 0.924691 0.941799 0.949038 0.958313 0.961760 0.974492 0.974918 0.996210 1.003419 1.011363 1.033815 1.046643 1.067514 1.075535 1.096703 1.111264 1.121829 1.125849 1.129438 1.141190 1.156846 1.168349 1.199273 1.224332 1.237137 1.256937 1.273844 1.340100 1.361064 1.383865 1.443020 1.494491 1.506854 1.638917 1.658466 1.669121 1.700571 1.727298 1.769168 22.293531 22.333113 22.375063 22.385520 22.439028 22.518502 22.561718 22.565754 22.573562 22.589373 22.594289 22.659852 22.676727 22.778899 31.446810 31.455016 31.488115 41.496596 41.499203 41.519144 41.536524 41.546373 41.573755 29.115981 29.115435 29.117351 29.117556 29.117014 29.117808 22.045596 22.045712 22.045588 15.960002 15.958612 15.958039 15.957714 15.956960 15.957896 15.956930 15.956726 15.955266 15.955094 15.955985 15.956245 15.955542 15.954261 2.406686 2.501569 2.421466 2.510857 2.733409 2.846813 2.085682 2.158511 2.104600 1.503153 1.590089 1.616345 1.691708 1.608663 1.699817 1.716048 1.802714 1.649817 1.751515 1.437778 1.562730 1.624783 1.468849 1.566962 1.466992 1.419316 1.231493 1.655740 1.526125 1.713020 1.461528 1.513562 1.512620 1.574937 1.556191 1.646815 1.735325 1.708626 1.447676 1.520308 1.729345 1.644783 1.682782 1.768094 1.941603 1.433330 1.637319 1.564854 1.615311 2.089443 1.421914 2.318170 2.345135 2.336556 2.114902 2.186998 2.224275 2.256483 1.278129 1.161079 2.289460 2.304916 2.083191 1.663041 2.275885 1.691615 2.010209 2.226649 1.724373 1.477021 1.846586 1.645169 1.518361 1.367683 1.829270 1.403360 1.395390 1.512583 1.642213 1.634193 1.522936 1.235987 1.451590 1.218980 1.416416 1.548702 1.397694 1.395592 1.485899 1.515269 1.555648 1.609860 1.635773 1.383866 1.725858 1.916253 2.073918 1.294686 1.380651 1.813056 1.876259 1.592427 1.444617 1.471632 1.468760 1.534972 1.535767 1.385122 1.972258 1.729750 1.504768 1.941570 1.814541 1.567890 1.947705 2.093355 2.132751 2.076467 2.319644 1.987160 1.931861 2.089212 1.851617 1.730246 2.023909 2.190395 1.996633 1.773167 1.586894 1.770896 1.716938 1.937455 2.059891 2.427611 2.201389 2.171452 2.470950 2.582139 2.881082 2.076201 2.342913 3.192785 2.245515 3.178876 2.168398 2.288095 2.134815 2.276049 2.249580 2.325651 2.234407 2.141455 3.025441 2.346802 2.259286 2.186667 2.153010 2.377141 2.322866 2.414575 2.503826 2.808603 2.363740 2.504739 2.599076 2.720461 2.762546 2.728092 2.480048 2.758494 2.740091 2.717271 2.667258 2.652085 2.780702 2.711315 2.867489 2.816466 2.831348 2.878750 2.862606 2.887847 2.946470 2.924859 2.906039 2.943663 2.874477 2.907954 2.833070 2.774148 2.975007 2.912005 2.767036 2.766254 2.692782 2.805700 2.739484 2.799127 2.761952 2.950397 2.734447 2.816306 2.952276 2.975510 2.813357 2.994925 2.879104 2.972087 3.401264 3.514246 3.303138 3.538543 4.938271 5.106673 5.051634 5.221533 5.168125 5.280176 57.408488 57.397963 57.405441 57.406218 57.404848 57.409094 57.400479 57.392054 57.387349 57.387568 57.396184 57.389096 57.396207 57.382046 80.072878 80.074314 80.073425 105.849558 105.849957 105.845336 105.846661 105.842716 105.841411 1.152658067498D+03 PT13995.300S 2018-04-21T07:05:36.000+02:00 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 37 38 39 40 O O O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.260784 -0.270740 -0.212407 -0.323919 -0.422888 -0.241179 -0.355011 -0.339547 -0.362636 -0.528130 -0.541159 0.483960 -0.478877 0.291044 0.265595 -0.368922 -0.449651 0.337368 -0.462092 -0.232437 -0.234303 -0.235733 0.216383 0.259549 0.251889 0.264830 0.259430 0.235687 0.265086 0.317305 0.335642 0.242958 0.299567 0.351510 0.279101 0.252719 0.229523 0.231610 0.231641 0.418016 0.00000 -18.73882 -14.05994 -14.05650 -14.02607 -10.07601 -10.02892 -10.02854 -10.00397 -9.97819 -9.96650 -9.95787 -9.94452 -9.91876 -9.91089 -9.90932 -9.90902 -9.90395 -9.90212 -1.03186 -0.99853 -0.97616 -0.95000 -0.94860 -0.91954 -0.88292 -0.87166 -0.84763 -0.78042 -0.72636 -0.70726 -0.68615 -0.67510 -0.65566 -0.63103 -0.57707 -0.56167 -0.55821 -0.54871 -0.53842 -0.53387 -0.51337 -0.50061 -0.48378 -0.46756 -0.46404 -0.44800 -0.43874 -0.43107 -0.43000 -0.41982 -0.41654 -0.41222 -0.40661 -0.40255 -0.38910 -0.38151 -0.37784 -0.37223 -0.36906 -0.36757 -0.35958 -0.34426 -0.34164 -0.33064 -0.32903 -0.31909 -0.31462 -0.30636 -0.29778 -0.27135 -0.26588 -0.26137 -0.25517 -0.25314 -0.23698 -0.23239 -0.22782 -0.22680 -0.21004 -0.20539 -0.05595 -0.05379 -0.04806 -0.04015 -0.03637 -0.02637 0.02853 0.03824 0.05205 0.07363 0.08356 0.09270 0.09780 0.09909 0.10585 0.11072 0.11738 0.12163 0.12796 0.13456 0.13628 0.13826 0.14680 0.14726 0.15141 0.15572 0.15825 0.16396 0.17043 0.17677 0.17872 0.18495 0.19391 0.20653 0.21624 0.22042 0.23187 0.23744 0.24252 0.24960 0.25741 0.26298 0.26857 0.27469 0.27912 0.28341 0.29233 0.29707 0.30499 0.31189 0.31495 0.31847 0.33112 0.33463 0.33641 0.34557 0.34634 0.35064 0.35589 0.35964 0.36126 0.37356 0.37627 0.37986 0.38310 0.39352 0.39911 0.40780 0.40957 0.41540 0.43158 0.43873 0.44414 0.44523 0.46142 0.46785 0.47562 0.48360 0.48941 0.49610 0.50033 0.51368 0.52645 0.52920 0.55460 0.56566 0.57490 0.59506 0.60338 0.60976 0.61873 0.62716 0.63852 0.64814 0.66161 0.66958 0.67684 0.69253 0.70883 0.71379 0.72501 0.74349 0.75980 0.76642 0.77503 0.78218 0.78554 0.80965 0.81803 0.82982 0.84373 0.85620 0.86279 0.86388 0.87591 0.87983 0.90214 0.92469 0.94180 0.94904 0.95831 0.96176 0.97449 0.97492 0.99621 1.00342 1.01136 1.03382 1.04664 1.06751 1.07554 1.09670 1.11126 1.12183 1.12585 1.12944 1.14119 1.15685 1.16835 1.19927 1.22433 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13239 0.85930 0.95144 0.88936 1.00166 1.14870 1.26667 0.18616 0.36734 0.47090 1.13250 0.85921 0.96865 0.87335 1.22139 1.05147 1.10906 0.39071 0.38763 0.30003 1.13253 0.85919 0.97436 0.85499 1.09015 1.25216 1.03281 0.28956 0.40054 0.37465 1.13239 0.85938 0.95323 0.87347 1.21347 1.09516 1.11184 0.40959 0.29956 0.42729 1.13227 0.85948 0.94254 0.88829 1.20227 1.13297 1.13369 0.44897 0.36480 0.34174 1.13253 0.85916 0.97386 0.85874 1.05891 1.09610 1.22206 0.29486 0.33543 0.42875 1.15918 0.83113 0.82687 0.70793 0.96510 1.15119 0.98721 0.07476 0.46404 0.16897 1.15908 0.83127 0.82307 0.68059 0.96096 1.02948 1.14330 0.10784 0.20931 0.38065 1.15919 0.83115 0.82889 0.70661 0.99203 0.97821 1.13635 0.14880 0.12749 0.43111 1.17429 0.81419 0.73208 0.69007 0.93469 0.87364 0.84439 0.23277 0.10419 0.13057 1.17424 0.81423 0.72658 0.69404 0.77798 0.96644 0.92130 0.08946 0.22855 0.14308 1.17438 0.81403 0.75643 0.36916 0.88824 0.85764 0.84840 -0.11234 -0.04446 -0.03671 1.17443 0.81403 0.74467 0.72990 0.89202 0.77292 0.91996 0.17477 0.12545 0.14038 1.17458 0.81416 0.79517 0.22229 0.84967 0.74067 0.87803 0.03718 0.13839 0.04664 1.17457 0.81414 0.79319 0.22900 0.84021 0.88978 0.74411 0.04634 0.06203 0.14973 1.17441 0.81406 0.75471 0.54631 0.88485 0.85937 0.86168 0.14002 0.21465 0.12997 1.17441 0.81396 0.75607 0.57854 0.90559 0.83732 0.86238 0.18447 0.10015 0.15589 1.17452 0.81441 0.80177 0.12525 0.82005 0.85221 0.79320 0.03906 0.07346 0.12803 1.17425 0.81423 0.73322 0.66425 0.95558 0.82165 0.88846 0.16155 0.08350 0.14296 1.17442 0.81416 0.75570 0.52081 0.89602 0.84723 0.86146 0.16100 0.08346 0.11430 1.17442 0.81412 0.75730 0.52909 0.88439 0.86232 0.85589 0.08169 0.19060 0.09472 1.17444 0.81416 0.75721 0.53416 0.87611 0.84998 0.87070 0.04339 0.13392 0.17992 1.17469 0.81406 0.81126 0.22878 0.82744 0.77783 0.81401 0.10838 0.10939 0.12042 0.50661 0.22995 0.50989 0.23196 0.50859 0.22918 0.50413 0.22662 0.51472 0.25845 0.50787 0.23812 0.49345 0.18643 0.48659 0.16868 0.51604 0.25229 0.50876 0.20700 0.48037 0.16887 0.49904 0.22171 0.50863 0.23865 0.51604 0.25717 0.51399 0.23744 0.51572 0.25453 0.43216 0.14314 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 37 38 39 40 O O O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.273931 -0.294006 -0.260942 -0.375392 -0.447017 -0.260398 -0.336384 -0.325530 -0.339822 -0.530898 -0.535894 0.485216 -0.488539 0.303229 0.256902 -0.380037 -0.368784 0.378056 -0.439654 -0.228548 -0.244551 -0.234001 0.213739 0.263437 0.258149 0.262226 0.269244 0.226826 0.254007 0.320126 0.344722 0.231675 0.284236 0.350756 0.279247 0.252725 0.226787 0.248570 0.229756 0.424696 0.00000 -8.17541172e-01 2.17866707e+00 2.34753658e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0780 5.5376 0.5967 5.9447 -136.5314 -123.3284 -130.3693 12.0998 2.4593 9.4282 -6.4550 6.7480 -0.2930 12.0998 2.4593 9.4282 -151.0985 34.1525 18.5435 41.1906 60.7912 15.4499 -2.5126 -16.0140 3.4318 -12.2368 -7459.2370 -2315.2164 -1343.5963 -380.8358 678.2166 -571.4755 -128.3993 452.6086 -209.5542 -1487.4882 -1296.3703 -605.8776 -33.1013 209.6046 -135.7583 0 -1157.9451538 5.797E-9 2.737E-5 -4.7991447,5.0169581,-0.2178134,8.9958769,1.828427,7.0096434 C01 [X(C14H17N3O6)] -0.8175412 2.1786671 0.2347537 @ 0.000010403 -0.000049295 0.000006714 0.000037798 0.000020266 0.000033587 -0.000049693 0.000020707 -0.000023638 -0.000030776 -0.000010977 -0.000019851 0.000028296 0.000046851 0.000028299 -0.000038584 -0.000017713 0.000005611 0.000050458 -0.000009419 0.000033880 0.000020590 0.000016272 -0.000008652 -0.000027995 0.000006503 0.000025219 -0.000040693 -0.000026510 0.000012422 0.000047406 0.000057379 0.000044529 -0.000035626 0.000009204 -0.000013332 0.000047343 0.000041826 -0.000017644 -0.000106775 -0.000065921 -0.000069272 0.000055217 -0.000007426 0.000014382 -0.000004293 0.000015217 0.000013566 0.000040825 -0.000063783 -0.000067349 -0.000020023 -0.000001892 0.000012133 0.000031505 0.000009997 0.000015810 0.000007431 -0.000010078 -0.000001235 -0.000021985 0.000014379 -0.000000936 0.000013652 -0.000004263 0.000013555 -0.000000061 -0.000041099 -0.000051048 0.000005795 0.000009595 0.000003501 0.000017345 -0.000006425 -0.000014511 -0.000008963 -0.000002536 0.000001809 0.000000492 -0.000009826 -0.000016485 -0.000006391 -0.000000984 0.000004878 0.000006051 0.000007333 0.000006872 0.000002928 0.000024762 -0.000025617 -0.000022963 -0.000012479 -0.000012593 -0.000002803 -0.000002819 -0.000001471 -0.000013802 0.000040617 0.000049562 0.000024444 -0.000009993 -0.000007240 -0.000000545 0.000001959 -0.000000443 -0.000003144 -0.000011437 -0.000002987 0.000000235 -0.000002053 0.000002299 0.000001411 -0.000004470 0.000005498 -0.000001410 0.000003207 0.000001082 -0.000013101 0.000025323 0.000019095 306.1662999999998 AuxInfo=1/0/N:22,20,21,16,17,10,11,19,13,12,15,14,23,18,7,9,8,3,2,5,6,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,21.1,22.1/rA:40OO1O1O1OO1NNNCCC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s8;;s1s12;s2s7s11;s3s9s10;s12;s12;s1s4s8;s9;s16;s17;s20s21;s5s6s19;s10;s10;s11;s11;s13;s13;s7;s8;s16;s17;s9;s19;s19;s20;s21;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000297872 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H17N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.1662999999998 0 1 AuxInfo=1/0/N:22,20,21,16,17,10,11,19,13,12,15,14,23,18,7,9,8,3,2,5,6,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,21.1,22.1/rA:40OO1O1O1OO1NNNCCC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s8;;s1s12;s2s7s11;s3s9s10;s12;s12;s1s4s8;s9;s16;s17;s20s21;s5s6s19;s10;s10;s11;s11;s13;s13;s7;s8;s16;s17;s9;s19;s19;s20;s21;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5584.inp" -scrdir="/scratch/" chk=000297872-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 000297872 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000388 0.000074 0.068571 0.027314 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.038336e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1986.0407926510 264 620 264 85 85 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 40 40 40 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 0 0 0 0 306.1662999999998 AuxInfo=1/0/N:22,20,21,16,17,10,11,19,13,12,15,14,23,18,7,9,8,3,2,5,6,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,21.1,22.1/rA:40OO1O1O1OO1NNNCCC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s8;;s1s12;s2s7s11;s3s9s10;s12;s12;s1s4s8;s9;s16;s17;s20s21;s5s6s19;s10;s10;s11;s11;s13;s13;s7;s8;s16;s17;s9;s19;s19;s20;s21;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.424741 0.000000 7.938306 4.623363 0.000000 2.346268 3.986673 6.156261 0.000000 4.574117 3.427343 3.768015 2.578148 0.000000 5.158663 4.787837 5.083069 3.658580 2.328593 0.000000 5.783670 2.327981 3.314435 4.585502 3.451090 5.506643 0.000000 2.266642 2.828425 6.404002 2.349783 3.763853 5.257499 3.736309 0.000000 6.310276 2.979083 2.344759 4.930842 2.718482 3.581582 3.040105 5.099289 0.000000 6.881191 2.850464 2.469423 5.657386 3.976527 5.688110 1.479843 4.990752 2.445387 0.000000 3.653860 2.477949 5.344386 2.896827 3.405669 5.381367 2.463976 1.456293 4.465024 3.861486 0.000000 2.496299 5.543825 8.625572 3.577593 5.133688 4.520105 7.235972 4.404148 6.680171 7.996360 5.622756 0.000000 1.518977 5.528154 8.612154 2.800213 4.978547 4.945555 6.907465 3.668483 6.921314 7.899906 4.942803 1.509594 0.000000 4.511810 1.270477 4.254341 3.665051 3.128146 5.009997 1.378769 2.511164 3.199854 2.492737 1.549937 6.007175 5.694232 0.000000 7.025539 3.414597 1.266710 5.490978 3.267662 4.653845 2.464375 5.462720 1.382278 1.547892 4.488320 7.748371 7.788046 3.215180 0.000000 3.325746 6.264573 9.708804 4.879266 6.390710 5.685445 8.191182 5.265376 7.624771 8.896614 6.575860 1.418934 2.539723 6.894904 8.745364 0.000000 3.361442 5.341126 7.805072 3.561021 4.420257 3.303600 6.940720 4.781256 5.844442 7.504988 5.740876 1.418609 2.541584 5.852465 7.011435 2.449149 0.000000 1.382387 3.561051 6.683935 1.273728 3.395365 4.472920 4.558933 1.372606 5.260921 5.710197 2.481414 3.317571 2.470889 3.389180 5.834463 4.389277 3.683713 0.000000 6.397666 4.009802 2.891335 4.808176 2.413550 2.468423 4.185766 5.612567 1.464320 3.799954 5.178277 6.352836 6.695628 4.205148 2.482190 7.389910 5.295012 5.411029 0.000000 4.566351 6.742609 10.028709 5.881315 6.960598 5.893540 8.803296 6.274048 7.820794 9.307622 7.485767 2.457190 3.838922 7.551596 9.054683 1.411938 2.829696 5.474348 7.520631 0.000000 4.589923 5.889587 8.195833 4.841561 5.207024 3.646887 7.649389 5.870264 6.093377 7.983482 6.760533 2.454510 3.838789 6.609201 7.389416 2.824746 1.412569 4.923845 5.471905 2.449315 0.000000 5.086295 6.570900 9.327656 5.866436 6.448120 5.020644 8.555688 6.537788 7.116051 8.883011 7.568053 2.837358 4.346912 7.422570 8.427695 2.447698 2.450378 5.698162 6.648403 1.415377 1.414441 0.000000 5.196979 3.940365 3.898543 3.478990 1.374664 1.255603 4.344437 4.748609 2.479464 4.477758 4.571083 5.114862 5.339271 4.024326 3.437341 6.291447 4.086690 4.249030 1.539222 6.598547 4.541653 5.835055 0.000000 6.916382 2.555719 3.286559 6.022192 4.516736 5.974904 2.102841 5.097008 2.651473 1.103064 4.159460 7.933761 7.971414 2.651638 2.206581 8.684749 7.484815 5.889805 4.113594 8.994112 7.836817 8.594783 4.854518 0.000000 7.829361 3.864119 2.603284 6.540841 4.844784 6.627745 2.117863 5.830862 3.353284 1.100239 4.573070 9.053977 8.887734 3.364115 2.169486 9.970106 8.573612 6.620655 4.628249 10.403291 9.069436 9.981774 5.389795 1.803303 0.000000 4.312468 3.142857 5.933859 3.844905 4.445284 6.481509 2.784939 2.098733 5.296086 4.218352 1.106206 6.488171 5.704226 2.179766 5.119772 7.347619 6.739262 3.306556 6.142890 8.305551 7.769128 8.495851 5.636646 4.487993 4.734405 0.000000 3.920218 3.220739 5.078093 2.530890 2.944742 5.081622 2.681869 2.085769 4.504700 4.073307 1.104911 5.792139 5.003767 2.176289 4.438325 6.908838 5.797035 2.594705 5.001066 7.860767 6.900998 7.857829 4.264672 4.616748 4.708316 1.786930 0.000000 2.055406 6.387714 9.646098 3.699633 6.024807 6.026922 7.768641 4.289413 7.977299 8.831336 5.639738 2.181814 1.100914 6.528560 8.810031 2.699383 3.433928 3.238144 7.792031 4.094194 4.611071 4.875655 6.435227 8.880240 9.797846 6.262968 5.737469 0.000000 2.125769 5.771510 8.295797 2.357993 4.553523 4.535130 6.843361 3.883066 6.803544 7.851785 4.954253 2.182881 1.102305 5.763227 7.606558 3.426088 2.713015 2.536650 6.429102 4.608134 4.105053 4.879208 4.965761 8.068288 8.800350 5.769624 4.769955 1.813987 0.000000 6.068438 3.224121 3.418670 4.648011 3.600205 5.835909 1.022911 3.995164 3.675186 2.146810 2.580122 7.664584 7.171138 2.078094 2.910704 8.711880 7.395172 4.763523 4.631459 9.423933 8.218394 9.199424 4.667813 2.990699 2.404652 2.749999 2.449454 7.999732 6.982759 0.000000 2.365578 2.996492 7.086124 3.220822 4.631583 5.947022 4.250193 1.020742 5.641825 5.425688 2.152409 4.501827 3.867427 2.959601 6.049403 5.105741 5.064507 2.047422 6.262302 6.090984 6.052852 6.511288 5.490651 5.342838 6.263311 2.455584 3.001144 4.333204 4.334132 4.632165 0.000000 3.386421 6.730550 10.443375 5.314280 7.103736 6.634018 8.643423 5.421728 8.401394 9.455995 6.824138 2.180953 2.744156 7.302138 9.447831 1.097288 3.443067 4.650072 8.275432 2.177932 3.922033 3.441975 7.158037 9.227450 10.504264 7.469486 7.215124 2.481568 3.748405 9.133483 5.123553 0.000000 3.464946 5.123315 7.053429 2.927463 3.553269 2.433893 6.411579 4.566920 5.281267 6.987143 5.328311 2.191660 2.766964 5.453517 6.375655 3.449305 1.095695 3.406806 4.601688 3.925252 2.167312 3.435866 3.246986 7.113807 8.018009 6.378788 5.202743 3.782346 2.528310 6.766791 5.060399 4.358264 0.000000 5.667610 2.112105 3.227194 4.625755 2.866503 3.719290 2.875688 4.467785 1.029814 2.501992 3.994332 6.093571 6.374862 2.661280 2.061816 6.931384 5.389060 4.724342 2.146715 7.130578 5.637904 6.534261 2.743546 2.374859 3.556047 4.823862 4.261771 7.396032 6.407128 3.698693 4.877326 7.658064 4.980643 0.000000 7.223102 4.840375 2.416340 5.404188 2.857374 3.061825 4.525159 6.342727 2.082730 4.039416 5.743275 7.252653 7.497733 4.821824 2.536358 8.359373 6.170366 6.146286 1.105954 8.523034 6.386868 7.620495 2.178189 4.551823 4.660623 6.651225 5.405764 8.590685 7.109112 4.784668 7.072796 9.244782 5.372156 3.003981 0.000000 6.835668 4.554008 3.721874 5.477804 3.308624 2.591390 5.087159 6.288813 2.139026 4.573632 6.018209 6.420257 6.998118 4.992236 3.300175 7.329925 5.246874 6.013611 1.102446 7.253384 5.135098 6.237227 2.147907 4.681519 5.412788 7.001990 5.939468 8.091986 6.809386 5.633642 6.841810 8.285338 4.686825 2.601331 1.793013 0.000000 5.372201 7.508091 10.967598 6.883671 7.998172 6.947790 9.654529 7.076972 8.716252 10.135767 8.325380 3.448977 4.715849 8.378242 9.952720 2.177554 3.925437 6.374572 8.481909 1.095750 3.442846 2.181198 7.632730 9.741486 11.227088 9.080249 8.777130 4.793507 5.558714 10.313929 6.772534 2.507347 5.020989 7.977396 9.506128 8.164680 0.000000 5.399266 6.091501 7.797175 5.240895 5.094430 3.183737 7.701532 6.421684 5.758952 7.867512 7.127297 3.440759 4.708857 6.807282 7.090088 3.919625 2.168762 5.509424 4.956615 3.446033 1.094937 2.185728 4.179398 7.755281 8.928661 8.182363 7.190551 5.559581 4.800016 8.270768 6.701854 5.016904 2.478233 5.447697 5.803942 4.469844 4.354045 0.000000 6.145640 7.231791 9.807741 6.861352 7.195385 5.600466 9.250242 7.488323 7.568185 9.434333 8.455922 3.933404 5.442954 8.170255 8.921213 3.440717 3.443554 6.713642 7.071157 2.180712 2.181259 1.096046 6.434957 9.077905 10.525041 9.386993 8.772250 5.952024 5.955966 9.947096 7.433673 4.347018 4.338429 7.011580 8.031272 6.505653 2.512105 2.522242 0.000000 3.723201 3.645055 4.745293 1.587603 1.029138 2.542751 3.909465 3.204414 3.632148 4.698151 3.150425 4.414249 4.071477 3.315692 4.200470 5.733287 3.878976 2.568399 3.341133 6.460634 4.887495 6.103033 2.040828 5.183365 5.577947 4.210377 2.636949 5.087929 3.583766 3.995734 4.117160 6.375790 3.004691 3.580741 3.838891 4.115460 7.509615 4.956748 6.958591 0.000000 C14H17N3O6 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 0 0 0 0 306.1662999999998 AuxInfo=1/0/N:22,20,21,16,17,10,11,19,13,12,15,14,23,18,7,9,8,3,2,5,6,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,21.1,22.1/rA:40OO1O1O1OO1NNNCCC3CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s8;;s1s12;s2s7s11;s3s9s10;s12;s12;s1s4s8;s9;s16;s17;s20s21;s5s6s19;s10;s10;s11;s11;s13;s13;s7;s8;s16;s17;s9;s19;s19;s20;s21;s22;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4031920 0.1589756 0.1332686 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= 14878 NPrTT= 76779 LenC2= 12797 LenP2D= 40000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.06D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 254 254 254 254 254 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1157.44758360118 -1157.11025184968 0.337331751505 -1157.74740980616 -0.637157956483 -1157.80181509725 -0.054405291096 -1157.93285591074 -0.131040813485 -1157.94139309703 -0.008537186288 -1157.94468431692 -0.003291219891 -1157.94481054124 -0.000126224326 -1157.94484486930 -0.000034328053 -1157.94503163971 -0.000186770412 -1157.94502854381 0.000003095895 -1157.94503265428 -0.000004110462 -1157.94503262528 0.000000029000 -1157.94503271295 -0.000000087669 -1157.94503272143 -0.000000008481 -1157.94503272188 -0.000000000452 -1157.94503272202 -0.000000000146 -1157.94503272206 -0.000000000038 -1157.94503272 18 1.152658686970e+03 -6.681491550374e+03 2.384847038031e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353692. IVT= 231322 IEndB= 231322 NGot= 939524096 MDV= 327475085 LenX= 327475085 LenY= 327404948 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= 34980 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134295. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 3.41D+02 6.23D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 1.65D+02 2.09D+00. 120 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 3.96D-01 5.49D-02. 120 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 2.82D-04 9.96D-04. 93 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 6.08D-08 2.48D-05. 12 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 6.62D-12 2.69D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 1.49D-15 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 588 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.496 -4.341 191.826 21.289 -5.615 140.938 384.351 -7.947 349.618 82.370 -7.512 279.451 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4172.100S 2018-04-21T07:23:07.000+02:00 -18.81927 -18.78499 -18.77691 -18.76261 -18.75561 -18.73883 -14.05993 -14.05650 -14.02607 -10.07597 -10.02890 -10.02855 -10.00398 -9.97819 -9.96651 -9.95788 -9.94452 -9.91877 -9.91089 -9.90932 -9.90902 -9.90395 -9.90212 -1.03185 -0.99853 -0.97616 -0.95001 -0.94859 -0.91954 -0.88291 -0.87166 -0.84764 -0.78041 -0.72636 -0.70726 -0.68615 -0.67511 -0.65566 -0.63104 -0.57707 -0.56166 -0.55821 -0.54872 -0.53842 -0.53387 -0.51336 -0.50061 -0.48378 -0.46755 -0.46403 -0.44799 -0.43874 -0.43107 -0.43000 -0.41982 -0.41655 -0.41222 -0.40660 -0.40254 -0.38910 -0.38152 -0.37785 -0.37223 -0.36906 -0.36758 -0.35958 -0.34427 -0.34164 -0.33064 -0.32904 -0.31909 -0.31462 -0.30636 -0.29779 -0.27134 -0.26586 -0.26136 -0.25516 -0.25314 -0.23698 -0.23239 -0.22782 -0.22681 -0.21005 -0.20540 -0.05596 -0.05379 -0.04805 -0.04013 -0.03637 -0.02638 0.02853 0.03825 0.05205 0.07365 0.08357 0.09272 0.09781 0.09912 0.10585 0.11073 0.11737 0.12163 0.12795 0.13457 0.13632 0.13826 0.14681 0.14725 0.15139 0.15572 0.15825 0.16395 0.17043 0.17677 0.17874 0.18494 0.19390 0.20654 0.21626 0.22042 0.23193 0.23753 0.24254 0.24962 0.25742 0.26299 0.26856 0.27466 0.27911 0.28339 0.29230 0.29705 0.30499 0.31190 0.31501 0.31855 0.33111 0.33462 0.33644 0.34557 0.34637 0.35064 0.35589 0.35965 0.36127 0.37361 0.37630 0.37988 0.38312 0.39352 0.39914 0.40777 0.40957 0.41546 0.43158 0.43870 0.44414 0.44523 0.46141 0.46785 0.47563 0.48360 0.48944 0.49611 0.50033 0.51368 0.52649 0.52920 0.55465 0.56569 0.57487 0.59506 0.60341 0.60974 0.61874 0.62718 0.63854 0.64814 0.66156 0.66960 0.67690 0.69252 0.70888 0.71380 0.72498 0.74349 0.75977 0.76640 0.77501 0.78221 0.78553 0.80966 0.81803 0.82985 0.84375 0.85619 0.86280 0.86385 0.87591 0.87984 0.90216 0.92468 0.94179 0.94902 0.95830 0.96176 0.97450 0.97491 0.99621 1.00344 1.01139 1.03382 1.04663 1.06751 1.07554 1.09669 1.11125 1.12182 1.12585 1.12943 1.14119 1.15686 1.16834 1.19929 1.22433 1.23713 1.25693 1.27386 1.34011 1.36110 1.38386 1.44302 1.49449 1.50683 1.63895 1.65844 1.66916 1.70056 1.72732 1.76917 22.29353 22.33314 22.37508 22.38552 22.43902 22.51850 22.56172 22.56575 22.57356 22.58938 22.59428 22.65985 22.67672 22.77890 31.44682 31.45502 31.48812 41.49661 41.49920 41.51918 41.53652 41.54638 41.57376 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 37 38 39 40 O O O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.274012 -0.293988 -0.260863 -0.375637 -0.447063 -0.260565 -0.336227 -0.325671 -0.339661 -0.530904 -0.535887 0.485097 -0.488785 0.303065 0.256671 -0.379961 -0.368453 0.378736 -0.439778 -0.228564 -0.244613 -0.233961 0.214073 0.263445 0.258138 0.262240 0.269236 0.226849 0.254079 0.320118 0.344716 0.231654 0.284055 0.350704 0.279266 0.252736 0.226776 0.248572 0.229719 0.424647 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 22 23 O O O O O O N N N C C C C C C C C C C C C C C -0.274012 -0.293988 -0.260863 -0.375637 -0.022417 -0.260565 -0.016108 0.019045 0.011043 -0.009321 -0.004411 0.485097 -0.007857 0.303065 0.256671 -0.148307 -0.084398 0.378736 0.092224 -0.001788 0.003959 -0.004242 0.214073 0.00000 3.85287171e-01 2.13795747e+00 8.66383757e-01 2.26496409e+02 -4.34145301e+00 1.91826238e+02 2.12889928e+01 -5.61527444e+00 1.40938482e+02 -9.3445 -4.7912 -0.0010 -0.0009 -0.0006 3.2897 14.0756 22.0258 39.7022 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8727 21.9638 39.6991 51.2277 59.5852 69.6865 74.7564 86.6795 100.4489 111.9977 125.7383 153.0429 164.7501 205.5331 210.0573 244.9674 257.0380 263.6103 287.5108 304.7680 334.6397 356.2054 382.4392 403.0201 406.8935 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