Gaussian 09 GINC-KIMIK2075 CBGUSER 000033074 EM64L-G09RevD.01 2-May-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 232.15069999999992 0 1 AuxInfo=1/0/N:18,13,14,16,17,6,7,8,9,10,11,15,12,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:34OOO1NN2CCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s1s7;s5;;s3s10s11;s11;s11;s2;s13s15;s14s15;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16535.inp" -scrdir="/scratch/" chk=000033074.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 000033074 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 14 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 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 13 13 14 14 15 15 16 17 18 18 18 8 9 15 18 12 5 6 7 10 8 19 20 9 21 22 23 24 25 26 12 27 12 13 14 16 28 17 29 16 17 30 31 32 33 34 1.4271 1.4271 1.3612 1.4268 1.2221 1.3492 1.4663 1.4674 1.2867 1.5247 1.0962 1.0975 1.5246 1.0976 1.0958 1.0946 1.0969 1.0969 1.0947 1.4913 1.1043 1.4788 1.3827 1.3827 1.3948 1.085 1.3948 1.0861 1.3949 1.3948 1.0847 1.0865 1.0953 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 15 5 5 6 4 4 4 4 8 8 19 4 4 4 9 9 21 1 1 1 6 6 23 1 1 1 7 7 25 5 5 12 12 12 13 3 3 10 11 11 16 11 11 17 2 2 16 13 13 15 14 14 15 2 2 2 32 32 33 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 9 18 6 7 7 10 8 19 20 19 20 20 9 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 12 27 27 13 14 14 10 11 11 16 28 28 17 29 29 16 17 17 15 30 30 15 31 31 32 33 34 33 34 34 110.6199 117.0763 115.0619 116.2531 111.0185 112.3393 110.7982 110.1421 109.3971 108.9926 109.7357 107.7184 110.7681 109.2189 111.1304 109.6649 108.4847 107.5079 110.4068 107.7274 109.526 109.9016 111.5837 107.5781 110.4555 109.5307 107.6893 111.5816 109.8879 107.5759 118.0739 126.4906 115.4349 119.1175 119.1216 121.7609 116.6465 123.2481 120.1039 119.1213 122.8113 118.0672 119.1213 121.8982 118.9805 119.9911 120.0076 120.0013 119.9945 116.187 123.8185 120.0008 119.6798 120.3194 111.556 111.5511 107.1678 112.2747 106.9703 106.9662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 18 18 15 15 15 6 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 27 27 13 13 14 14 12 12 14 14 12 12 13 13 11 11 28 28 11 11 29 29 2 2 17 17 2 2 16 16 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 8 8 8 9 9 9 15 15 18 18 18 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 6 23 24 7 25 26 16 17 32 33 34 10 10 8 19 20 8 19 20 9 21 22 9 21 22 12 27 1 23 24 1 23 24 1 23 24 1 25 26 1 25 26 1 25 26 3 11 3 11 3 10 3 10 16 28 16 28 17 29 17 29 15 30 15 30 15 31 15 31 13 30 13 30 14 31 14 31 -60.3739 179.6108 62.8818 60.3587 -62.93 -179.6376 0.0065 -179.9594 63.2271 -63.2287 -179.997 -149.9998 77.7689 171.9358 51.2638 -66.9533 -53.4126 -174.0846 67.6983 -172.5793 66.5337 -51.9096 53.3543 -67.5328 174.024 179.8193 0.1127 56.7479 175.4462 -65.3036 178.0996 -63.2021 56.0481 -64.1627 54.5356 173.7858 -56.6528 65.4373 -175.3256 63.9697 -173.9402 -54.7031 -178.8809 -56.7908 62.4463 -89.7204 89.8487 90.0184 -90.4125 179.5415 0.002 -0.4727 179.9878 -179.9996 0.1904 0.015 -179.795 179.9999 -0.0017 -0.0148 179.9837 -0.0057 -179.9592 179.8133 -0.1402 0.0052 179.9996 -179.9932 0.0011 -179.9693 -0.0195 -0.0034 179.9464 179.9695 -0.0248 0.0036 -179.9907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 204 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= 9870 NPrTT= 50512 LenC2= 8420 LenP2D= 27206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.44D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00245 0.00533 0.00755 0.00907 0.01339 0.01553 0.01892 0.02135 0.02137 0.02160 0.02168 0.02178 0.02191 0.02210 0.02232 0.02269 0.02346 0.02554 0.03396 0.03663 0.04335 0.05015 0.05151 0.05275 0.05638 0.05815 0.06277 0.06338 0.08985 0.09054 0.09236 0.09509 0.10008 0.10711 0.10977 0.11600 0.11747 0.13209 0.15282 0.15909 0.15999 0.16002 0.16009 0.16016 0.16087 0.16413 0.16637 0.16895 0.21361 0.21984 0.22006 0.22862 0.23559 0.23906 0.24805 0.24882 0.25214 0.28535 0.29761 0.29974 0.31150 0.33158 0.33266 0.33927 0.33963 0.34015 0.34071 0.34148 0.34170 0.34208 0.34234 0.34252 0.34289 0.34409 0.34827 0.35213 0.35239 0.35299 0.35496 0.36913 0.37808 0.39240 0.40200 0.41546 0.42081 0.43201 0.44259 0.46204 0.46674 0.48395 0.48782 0.53886 0.55700 0.73763 0.90652 RFO step: Lambda=-2.61707776D-08. 1 2 3 0.00125826 0.00000142 0.00000000 0.00000079 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.78334 2.77411 2.64451 2.77009 2.42602 2.58013 2.79505 2.80491 2.50792 2.90417 2.08373 2.09973 2.91647 2.10034 2.08732 2.08170 2.09996 2.10028 2.08232 2.80454 2.08360 2.83214 2.68391 2.69807 2.66598 2.06351 2.64513 2.06887 2.67953 2.68428 2.06777 2.06764 2.09217 2.09220 2.07814 1.90813 2.05629 1.99798 2.17257 2.02664 2.12188 1.92449 1.87853 1.91871 1.94195 1.90767 1.89206 1.91661 1.92092 1.91350 1.93175 1.89189 1.88868 1.92810 1.84679 1.91579 1.93427 1.92358 1.91391 1.95754 1.91539 1.84652 1.90996 1.92374 1.90955 2.17437 2.16427 1.94450 2.18124 2.03874 2.06320 2.01229 2.09029 2.18060 2.11326 2.07609 2.09383 2.11728 2.05523 2.11068 2.17609 2.01181 2.09529 2.08826 2.08285 2.11208 2.08909 2.12376 2.07033 1.94191 1.94174 1.83425 1.91394 1.91525 1.91529 -1.07849 3.11013 1.04627 1.05948 -1.06737 -3.12573 0.00151 -3.14104 1.06965 -1.07007 3.14140 2.84908 0.15994 2.68732 0.56612 -1.49138 -0.86727 -2.98847 1.23721 -2.77047 1.38189 -0.69363 0.83021 -1.30061 2.90705 3.09931 -0.05476 0.96889 3.01005 -1.15126 3.05198 -1.19005 0.93183 -1.14220 0.89896 3.02083 -0.91260 1.21734 -2.96509 1.21176 -2.94149 -0.84073 -3.00267 -0.87273 1.22802 3.10887 -0.02866 -0.02161 3.12404 3.11395 -0.03187 -0.02374 3.11362 -3.13803 0.00535 -0.00039 -3.14020 3.13958 -0.00172 0.00162 -3.13968 -0.00118 3.14017 3.13861 -0.00323 -0.00124 3.14062 3.14004 -0.00128 -3.14103 0.00081 0.00157 -3.13977 -3.14105 0.00028 -0.00038 3.14096 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00005 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00002 0.00000 0.00027 0.00001 -0.00004 -0.00006 0.00002 0.00001 0.00003 0.00001 0.00003 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00009 0.00000 -0.00005 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00001 -0.00035 -0.00035 -0.00005 -0.00018 0.00000 0.00006 0.00005 -0.00008 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2.64450 2.77013 2.42601 2.58051 2.79519 2.80497 2.50783 2.90414 2.08373 2.09976 2.91644 2.10039 2.08733 2.08170 2.09997 2.10029 2.08231 2.80469 2.08360 2.83202 2.68392 2.69808 2.66597 2.06352 2.64511 2.06888 2.67954 2.68430 2.06776 2.06764 2.09216 2.09220 2.07813 1.90811 2.05631 1.99753 2.17210 2.02641 2.12172 1.92448 1.87857 1.91871 1.94191 1.90769 1.89206 1.91661 1.92089 1.91352 1.93179 1.89183 1.88870 1.92814 1.84682 1.91580 1.93421 1.92357 1.91389 1.95757 1.91539 1.84654 1.90994 1.92371 1.90955 2.17442 2.16432 1.94438 2.18117 2.03879 2.06322 2.01222 2.09037 2.18058 2.11324 2.07607 2.09387 2.11726 2.05523 2.11069 2.17611 2.01178 2.09529 2.08826 2.08286 2.11207 2.08909 2.12378 2.07031 1.94190 1.94173 1.83424 1.91394 1.91527 1.91530 -1.07838 3.11026 1.04640 1.05938 -1.06746 -3.12583 0.00142 -3.14112 1.06972 -1.06999 3.14149 2.84743 0.16121 2.68976 0.56859 -1.48893 -0.86756 -2.98873 1.23694 -2.77318 1.37915 -0.69639 0.83052 -1.30033 2.90731 3.09940 -0.05479 0.96904 3.01023 -1.15115 3.05214 -1.18985 0.93196 -1.14205 0.89913 3.02095 -0.91279 1.21716 -2.96530 1.21156 -2.94167 -0.84095 -3.00286 -0.87291 1.22781 3.10841 -0.02923 -0.02197 3.12357 3.11448 -0.03123 -0.02337 3.11411 -3.13820 0.00520 -0.00040 -3.14019 3.13970 -0.00160 0.00159 -3.13972 -0.00116 3.14024 3.13861 -0.00317 -0.00119 3.14064 3.14010 -0.00125 -3.14101 0.00077 0.00157 -3.13982 -3.14110 0.00026 -0.00041 3.14095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000008 0.004896 0.001259 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.891028e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 13 13 14 14 15 15 16 17 18 18 18 8 9 15 18 12 5 6 7 10 8 19 20 9 21 22 23 24 25 26 12 27 12 13 14 16 28 17 29 16 17 30 31 32 33 34 1.4729 1.468 1.3994 1.4659 1.2838 1.3653 1.4791 1.4843 1.3271 1.5368 1.1027 1.1111 1.5433 1.1114 1.1046 1.1016 1.1113 1.1114 1.1019 1.4841 1.1026 1.4987 1.4203 1.4278 1.4108 1.092 1.3997 1.0948 1.4179 1.4205 1.0942 1.0941 1.1071 1.1071 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 15 5 5 6 4 4 4 4 8 8 19 4 4 4 9 9 21 1 1 1 6 6 23 1 1 1 7 7 25 5 5 12 12 12 13 3 3 10 11 11 16 11 11 17 2 2 16 13 13 15 14 14 15 2 2 2 32 32 33 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 9 18 6 7 7 10 8 19 20 19 20 20 9 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 12 27 27 13 14 14 10 11 11 16 28 28 17 29 29 16 17 17 15 30 30 15 31 31 32 33 34 33 34 34 109.3275 117.8165 114.4755 124.4792 116.1181 121.5747 110.2651 107.632 109.934 111.2656 109.3014 108.4073 109.8136 110.0607 109.6353 110.6814 108.3973 108.2132 110.4722 105.8132 109.7668 110.8255 110.2131 109.6588 112.1586 109.7436 105.7978 109.4327 110.2221 109.4093 124.582 124.0033 111.4114 124.9758 116.8113 118.2126 115.2958 119.7647 124.9391 121.0807 118.9515 119.9678 121.3112 117.7557 120.9331 124.6807 115.2682 120.051 119.6485 119.3385 121.013 119.6959 121.6828 118.6213 111.2632 111.2536 105.0949 109.6606 109.7357 109.7382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 18 18 15 15 15 6 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 27 27 13 13 14 14 12 12 14 14 12 12 13 13 11 11 28 28 11 11 29 29 2 2 17 17 2 2 16 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 8 8 8 9 9 9 15 15 18 18 18 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 6 23 24 7 25 26 16 17 32 33 34 10 10 8 19 20 8 19 20 9 21 22 9 21 22 12 27 1 23 24 1 23 24 1 23 24 1 25 26 1 25 26 1 25 26 3 11 3 11 3 10 3 10 16 28 16 28 17 29 17 29 15 30 15 30 15 31 15 31 13 30 13 30 14 31 14 -61.7926 178.1972 59.947 60.7035 -61.1558 -179.0912 0.0868 -179.9686 61.2867 -61.3106 179.9891 163.2405 9.164 153.9721 32.4363 -85.4501 -49.6909 -171.2267 70.8869 -158.7364 79.1765 -39.7423 47.5677 -74.5194 166.5618 177.5775 -3.1374 55.5133 172.4632 -65.9625 174.8656 -68.1846 53.3897 -65.4432 51.5066 173.0809 -52.2883 69.7484 -169.8873 69.4286 -168.5347 -48.1704 -172.0404 -50.0037 70.3606 178.1251 -1.6423 -1.2383 178.9944 178.4161 -1.8263 -1.3604 178.3973 -179.7958 0.3064 -0.0222 -179.92 179.8846 -0.0983 0.0925 -179.8904 -0.0678 179.9183 179.829 -0.1849 -0.0711 179.9442 179.9113 -0.0734 -179.9677 0.0465 0.0902 -179.8957 -179.9689 0.0162 -0.0215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.15069999999992 AuxInfo=1/0/N:18,13,14,16,17,6,7,8,9,10,11,15,12,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:34OOO1NN2CCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s1s7;s5;;s3s10s11;s11;s11;s2;s13s15;s14s15;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.120550 0.000000 7.090642 6.357827 0.000000 2.850281 7.974791 4.251327 0.000000 4.152884 6.990327 3.076637 1.349151 0.000000 2.424651 9.136666 5.173389 1.466286 2.376164 0.000000 2.425311 7.770337 5.224339 1.467439 2.392710 2.418027 0.000000 1.427142 10.316338 6.444499 2.462195 3.691458 1.524711 2.828718 0.000000 1.427141 9.165279 6.484475 2.462636 3.701687 2.827976 1.524648 2.346913 0.000000 4.962822 6.482733 2.313507 2.189853 1.286703 3.459323 2.944751 4.578541 4.214914 0.000000 7.144592 4.126238 2.379541 4.485746 3.312968 5.679053 4.846756 6.941182 6.298978 2.573599 0.000000 6.396840 5.605084 1.222087 3.581832 2.384485 4.709733 4.308080 5.966045 5.663877 1.491328 1.478845 0.000000 6.707031 3.658520 3.596511 4.377216 3.450121 5.641575 4.312898 6.779197 5.754892 2.900849 1.382715 2.467573 0.000000 8.493194 3.658548 2.827908 5.790845 4.547123 6.903207 6.219509 8.226190 7.678710 3.827397 1.382689 2.467601 2.415874 0.000000 9.039507 1.361155 5.019119 6.744768 5.709796 7.925617 6.666828 9.135011 8.100470 5.155960 2.765083 4.243928 2.415922 2.415836 0.000000 7.772974 2.386776 4.769955 5.650052 4.772626 6.870970 5.397885 7.982071 6.794801 4.295302 2.394715 3.746620 1.394833 2.789667 1.394911 0.000000 9.357855 2.386859 4.220660 6.804179 5.617003 7.939583 7.015593 9.242625 8.486071 4.968236 2.394645 3.746582 2.789627 1.394778 1.394778 2.415958 0.000000 10.047404 1.426794 7.294091 8.221696 7.411489 9.377361 7.767785 10.435133 9.061032 7.002402 4.941686 6.382144 4.103170 4.793209 2.378333 2.708582 3.670931 0.000000 3.360746 9.524211 4.895104 2.111513 2.609998 1.096158 3.370023 2.148059 3.803911 3.609767 5.834380 4.692457 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13230 0.85946 0.94282 0.88030 1.19162 1.05990 1.19766 0.36337 0.25014 0.34640 1.13222 0.85945 0.94106 0.88044 1.16288 1.00965 1.29803 0.33839 0.14045 0.46261 1.13248 0.85917 0.97647 0.84949 1.33935 1.08730 0.96456 0.42735 0.19298 0.34326 1.15920 0.83101 0.82827 0.71544 0.91362 0.99246 1.16159 0.06018 0.14741 0.30085 1.15985 0.83018 0.90090 0.78133 0.86097 0.87781 1.15855 -0.02700 0.19573 0.22110 1.17428 0.81417 0.73897 0.57624 0.82834 0.95900 0.87550 0.05776 0.20977 0.12587 1.17428 0.81417 0.73826 0.59225 0.92262 0.79669 0.94217 0.12988 0.07524 0.18349 1.17433 0.81416 0.74634 0.58871 0.92738 0.73796 0.95704 0.13502 0.06394 0.17751 1.17433 0.81416 0.74615 0.58623 0.80143 0.97204 0.84834 0.05502 0.20011 0.11826 1.17438 0.81386 0.77322 0.48201 0.90762 0.77656 0.92113 0.08375 0.21549 0.18841 1.17426 0.81381 0.75564 0.40639 0.91664 0.92869 0.81391 -0.08631 -0.28241 0.22201 1.17452 0.81366 0.79486 0.33650 0.94304 0.88066 0.68907 0.11874 0.06862 0.15659 1.17435 0.81383 0.75281 0.57630 0.94416 0.93950 0.74855 0.14833 0.04118 0.22034 1.17435 0.81398 0.75529 0.54064 0.91969 0.97099 0.74028 0.05024 0.18582 0.20547 1.17441 0.81396 0.78257 0.25775 0.83095 0.92640 0.80580 0.01833 -0.14315 0.18000 1.17426 0.81406 0.74703 0.51064 0.91322 0.94728 0.80713 0.02456 0.16772 0.28189 1.17430 0.81407 0.74834 0.54421 0.95180 0.90757 0.79090 0.15576 0.02844 0.24176 1.17427 0.81430 0.74889 0.68158 0.98940 0.70592 0.97427 0.23974 0.05662 0.18099 0.51526 0.25046 0.51632 0.27065 0.51669 0.26577 0.51933 0.26505 0.51878 0.25623 0.51858 0.28180 0.51826 0.28429 0.51910 0.26164 0.50819 0.25283 0.52027 0.24162 0.51355 0.20133 0.51977 0.22618 0.51472 0.22571 0.51622 0.25747 0.51602 0.25564 0.51573 0.22873 -1.5438 4.7873 -1.6466 5.2927 -101.8767 -106.8697 -105.2592 -14.0651 -1.8869 -2.6946 2.7918 -2.2012 -0.5906 -14.0651 -1.8869 -2.6946 -58.8184 44.5028 -2.6233 -67.9602 -30.5439 4.0070 10.3080 -5.0640 -0.1408 -8.8958 -7711.7928 -1531.4533 -271.6170 -459.6186 41.0872 -87.8878 -13.2990 2.5730 15.1006 -1342.7919 -1278.1836 -288.0796 -53.7834 -30.7835 13.0364 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 0 232.15069999999992 AuxInfo=1/0/N:18,13,14,16,17,6,7,8,9,10,11,15,12,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:34OOO1NN2CCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s1s7;s5;;s3s10s11;s11;s11;s2;s13s15;s14s15;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.618672 0.000000 7.383546 6.393354 0.000000 2.869935 7.993989 4.688029 0.000000 4.229956 6.752792 3.582950 1.365348 0.000000 2.472762 8.224701 5.939976 1.479076 2.392735 0.000000 2.499186 9.273711 5.016770 1.484296 2.522268 2.514700 0.000000 1.472879 9.536531 7.150391 2.474692 3.671987 1.536819 2.910300 0.000000 1.467998 10.431821 6.454107 2.477491 3.761810 2.887507 1.543330 2.399087 0.000000 5.111982 6.771233 2.340704 2.350112 1.327135 3.626362 2.908085 4.811790 4.331960 0.000000 7.325935 4.241697 2.409267 4.463088 3.098837 5.268995 5.441046 6.634084 6.780819 2.645054 0.000000 6.566980 5.734787 1.283795 3.742445 2.489911 4.867329 4.388572 6.147870 5.807700 1.484098 1.498704 0.000000 6.984532 3.758961 3.727281 4.259054 2.994866 4.695555 5.515970 6.054067 6.696593 3.163463 1.420265 2.589125 0.000000 8.739100 3.675362 2.784758 5.871556 4.509153 6.689102 6.771654 8.061262 8.143547 3.893479 1.427755 2.492972 2.443950 0.000000 9.406192 1.399416 5.055461 6.704155 5.424542 7.059431 7.936651 8.404674 9.137874 5.378842 2.845452 4.341496 2.445398 2.438637 0.000000 8.123864 2.495410 4.873489 5.526296 4.336556 5.741474 6.853741 7.057399 7.963817 4.572908 2.464999 3.870598 1.410778 2.823975 1.417944 0.000000 9.676017 2.381824 4.184236 6.847316 5.492647 7.464533 7.897782 8.843998 9.213547 5.100750 2.464738 3.799213 2.827152 1.399742 1.420458 2.458761 0.000000 10.714873 1.465866 7.469092 8.301860 7.188983 8.283881 9.685381 9.504845 10.710967 7.460632 5.151786 6.638165 4.303120 4.890936 2.453900 2.893208 3.727818 0.000000 3.434549 7.402952 5.995991 2.095603 2.470359 1.102662 3.425251 2.192466 3.852336 3.797344 4.893384 4.803077 4.068071 6.284244 6.320886 4.945433 6.890911 7.346151 0.000000 2.766525 8.469339 6.213478 2.131407 2.881502 1.111128 2.874433 2.173770 3.359086 3.997949 5.583187 5.185522 5.041743 6.958682 7.327225 6.046131 7.721111 8.524844 1.795614 0.000000 2.852026 9.571221 5.172410 2.137806 2.979423 2.906394 1.111450 3.442454 2.197453 3.235331 5.723328 4.637015 5.866973 7.001764 8.235038 7.197455 8.146400 10.014798 3.884469 2.831821 0.000000 3.427912 9.296929 4.446003 2.127216 2.730724 3.437521 1.104565 3.844670 2.162859 2.644612 5.264231 4.034375 5.579314 6.498591 7.924255 6.966400 7.718442 9.843735 4.198896 3.888614 1.795218 0.000000 2.065706 9.958241 8.076389 3.431498 4.533163 2.186108 3.905274 1.101588 3.328680 5.740594 7.379062 7.022272 6.656866 8.795797 8.912927 7.526114 9.476576 9.783624 2.598280 2.467002 4.265332 4.895784 0.000000 2.123987 9.495468 7.242083 2.784554 3.860968 2.185595 3.288399 1.111253 2.647973 4.961652 6.681899 6.239651 6.080897 8.089370 8.385656 7.046733 8.843189 9.446189 2.500183 3.097344 4.077548 3.997719 1.808875 0.000000 2.119576 10.418808 6.570633 2.805961 3.967090 3.297842 2.181394 2.656392 1.111422 4.515143 6.848888 5.922971 6.744351 8.192209 9.144329 7.978768 9.235158 10.684180 4.057064 4.034632 3.103532 2.429041 3.634975 2.417254 0.000000 2.061553 11.386891 6.989323 3.428416 4.650098 3.871597 2.184435 3.330172 1.101915 5.033969 7.595992 6.497758 7.632340 8.916133 10.067156 8.936982 10.053984 11.721180 4.890768 4.155390 2.466496 2.570003 4.114608 3.635014 1.806499 0.000000 5.067521 7.765316 2.438977 2.670907 2.147943 4.092844 2.619232 5.080269 4.054360 1.102592 3.552409 2.147790 4.239640 4.637618 6.366373 5.643260 5.941448 8.520304 4.503293 4.418772 2.863343 2.035671 6.073537 5.251919 4.279772 4.553082 0.000000 5.975442 4.659484 4.089233 3.359159 2.243301 3.647585 4.723620 4.986026 5.797090 2.839234 2.170483 2.821152 1.091963 3.432868 3.436277 2.172946 3.919095 4.963400 2.979540 4.058047 5.128462 4.935647 5.569097 5.032321 5.860782 6.776703 3.937527 0.000000 9.177539 4.556240 2.389615 6.323149 4.997896 7.299435 7.024087 8.646688 8.442962 4.123320 2.166324 2.639488 3.425942 1.094801 3.439551 3.918516 2.175621 5.863541 7.024267 7.549380 7.201228 6.611707 9.449099 8.686611 8.502744 9.118507 4.640110 4.323129 0.000000 8.126448 2.786146 5.845395 5.757591 4.731279 5.703612 7.176983 6.929646 8.146550 5.226794 3.448619 4.753502 2.168024 3.918127 2.192415 1.094217 3.456842 2.589260 4.773582 6.007408 7.548537 7.421350 7.259578 6.901861 8.147919 9.168137 6.325380 2.492374 5.012561 0.000000 10.742743 2.560166 4.837842 7.900644 6.539697 8.549614 8.900947 9.932468 10.240830 6.055002 3.464844 4.675731 3.921031 2.182935 2.168833 3.439994 1.094149 4.023413 7.984271 8.786193 9.123176 8.666666 10.569787 9.924682 10.255318 11.054411 6.820343 5.012992 2.537187 4.349705 0.000000 10.310541 2.133446 7.556675 8.006464 6.958540 7.847935 9.404959 9.096066 10.422508 7.342670 5.204880 6.644594 4.229125 5.123417 2.778814 2.881212 4.098494 1.107127 6.913816 7.970556 9.649563 9.672718 9.287699 9.146042 10.491382 11.423743 8.419112 4.757917 6.133080 2.386562 4.521945 0.000000 10.344997 2.133340 7.548989 8.024321 6.984587 7.973231 9.438613 9.079324 10.352621 7.350409 5.205109 6.643890 4.228956 5.123474 2.778844 2.880317 4.098763 1.107145 6.984043 8.337757 9.878234 9.595215 9.357285 8.908995 10.228800 11.396463 8.419862 4.758413 6.132823 2.383843 4.522401 1.810056 0.000000 11.806080 2.048830 8.382836 9.400909 8.279553 9.372754 10.780490 10.583249 11.809962 8.513006 6.128866 7.625684 5.368324 5.709021 3.327595 3.964545 4.430188 1.099702 8.425651 9.597036 11.100146 10.924886 10.835838 10.514713 11.773908 12.820379 9.559719 6.059237 6.605034 3.683469 4.483997 1.804809 1.804851 0.000000 0.8188082 0.1621065 0.1365004 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= 207 207 207 207 207 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 8345 LenP2D= 26817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.95D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -838.706203461196 -838.769852641726 -0.063649180530 -838.784158427417 -0.014305785691 -838.530207262055 0.253951165362 -838.941773484693 -0.411566222638 -838.953192583771 -0.011419099078 -838.957009717899 -0.003817134128 -838.957270982855 -0.000261264956 -838.957303349827 -0.000032366972 -838.957313979744 -0.000010629917 -838.957294601831 0.000019377913 -838.957294203333 0.000000398499 -838.957294874989 -0.000000671656 -838.957294932190 -0.000000057201 -838.957294955424 -0.000000023234 -838.957294959778 -0.000000004355 -838.957294959810 -0.000000000032 -838.957294959835 -0.000000000025 -838.957294959864 -0.000000000030 -838.957294960 19 8.364835782487e+02 -4.471616928109e+03 1.539730467465e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.07380870e-01 1.88347591e+00 -6.47831567e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 7 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 1 1 1 0.019567630 0.024961563 0.009735662 -0.029358883 -0.012029040 0.005474161 -0.003979823 -0.069998576 0.002658776 0.067887694 0.022346305 -0.022586553 -0.024811783 -0.027105557 0.023645557 -0.003168141 -0.005873954 0.007635755 -0.003712773 0.002845501 -0.010671885 0.000705442 -0.012541560 0.006162722 -0.009345037 0.005548825 -0.006730017 -0.031045345 0.003153420 -0.017087643 0.038998397 -0.016731198 -0.006309833 -0.003025742 0.043279278 0.001258461 -0.008135518 0.020790972 -0.000775251 -0.028998532 -0.004605223 0.004651939 0.008409521 0.010621051 -0.001813035 0.022970869 0.009693149 -0.004646403 -0.010413965 -0.017984116 0.002759859 -0.012775091 0.017849741 0.001185208 -0.002582188 -0.005333603 -0.000089246 0.000943462 0.005005746 0.011476804 -0.001673728 0.009320570 0.009270660 -0.004690699 -0.001791866 -0.004261825 0.003336790 0.001923160 0.004470628 -0.000457575 -0.007780626 -0.008048742 -0.001443649 -0.007326609 -0.008586656 0.000855538 0.006343074 0.001419180 0.006861798 0.001632087 0.000464789 0.007131683 -0.000950224 -0.000240728 0.004434690 -0.005385726 -0.000407570 -0.004732657 0.005335680 0.000582906 -0.006174831 0.000423364 0.001067108 0.006593021 0.003011143 -0.005110226 0.007769916 0.003412623 0.002348504 -0.005940492 -0.002059373 0.001096936 0.069998576 0.015496401 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -839.013674059808 -839.013769287303 -0.000095227495 -839.013769381487 -0.000000094184 -839.013734594167 0.000034787320 -839.013731689439 0.000002904728 -839.013734919665 -0.000003230226 -839.013734948143 -0.000000028478 -839.013734992872 -0.000000044729 -839.013734993418 -0.000000000547 -839.013734993565 -0.000000000146 -839.013734993552 0.000000000012 -839.013734994 11 8.350444456591e+02 -4.419420653110e+03 1.514689434470e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.798409 -18.781723 -18.731457 -14.071969 -14.052332 -9.974402 -9.969035 -9.965676 -9.962391 -9.955759 -9.955057 -9.950928 -9.931193 -9.907151 -9.906536 -9.904770 -9.901496 -9.901149 -0.973879 -0.963622 -0.943652 -0.923083 -0.793131 -0.774228 -0.730847 -0.694921 -0.676903 -0.669636 -0.639214 -0.619700 -0.592552 -0.554697 -0.546947 -0.526060 -0.504226 -0.490863 -0.473060 -0.453339 -0.448417 -0.445775 -0.429907 -0.418027 -0.417134 -0.408992 -0.404638 -0.391858 -0.379294 -0.375128 -0.371516 -0.359389 -0.352888 -0.347517 -0.340542 -0.335423 -0.331315 -0.313342 -0.306403 -0.282414 -0.281271 -0.271135 -0.236074 -0.229219 -0.226322 -0.200292 -0.194627 -0.189618 -0.095883 -0.035925 -0.034256 0.025336 0.037634 0.040591 0.071535 0.081326 0.084441 0.088038 0.088498 0.098141 0.109445 0.116381 0.123107 0.124942 0.132164 0.143567 0.148694 0.156808 0.160161 0.164669 0.165982 0.169756 0.175721 0.184376 0.186357 0.193184 0.194321 0.203939 0.205869 0.212906 0.227668 0.232944 0.238087 0.249226 0.271121 0.274954 0.276703 0.277671 0.284837 0.292293 0.297540 0.300971 0.309500 0.321703 0.323540 0.336699 0.337630 0.341564 0.346173 0.355041 0.363369 0.373591 0.380746 0.386570 0.394455 0.402748 0.405513 0.412501 0.417235 0.424407 0.428190 0.438005 0.446407 0.451378 0.465963 0.468149 0.487718 0.504813 0.517599 0.532256 0.543949 0.578081 0.586524 0.597452 0.628448 0.635142 0.656114 0.668500 0.684635 0.705393 0.729862 0.751825 0.762355 0.770143 0.790269 0.801572 0.814426 0.834859 0.861336 0.867455 0.877857 0.891280 0.905368 0.918656 0.928817 0.933481 0.958875 0.972102 0.988888 0.997425 1.018054 1.027364 1.041422 1.051211 1.059932 1.074010 1.082404 1.085557 1.103308 1.124995 1.131534 1.153255 1.164128 1.197244 1.212010 1.229855 1.254493 1.319732 1.353547 1.419156 1.458793 1.494401 1.540318 1.667392 1.707593 1.779656 22.276095 22.439283 22.487541 22.507874 22.516245 22.568341 22.576693 22.581087 22.620318 22.648193 22.693962 22.728908 22.789210 31.402849 31.541149 41.498134 41.551621 41.571745 29.116392 29.118264 29.117578 22.047996 22.046411 15.955953 15.957031 15.958502 15.958431 15.957180 15.958297 15.957160 15.953120 15.954355 15.953853 15.953912 15.954084 15.954616 2.545021 2.169577 2.278301 2.572060 1.949102 1.565770 1.505552 1.712177 1.636125 1.743162 1.671214 1.597017 1.759462 1.606150 1.571088 1.496027 1.484714 1.160858 1.609683 1.597243 1.167873 1.182318 1.389594 1.369152 1.168870 1.405237 1.483713 1.255944 1.377687 1.302315 1.271993 1.216996 1.479576 1.744858 1.329358 1.228995 1.790106 1.573585 1.751614 2.000166 2.022387 1.657809 1.925645 2.101525 1.268704 1.866866 1.703045 2.382856 2.016775 1.567475 1.526784 2.066828 1.881802 1.908525 1.267111 1.252793 1.698922 1.184063 1.485988 1.460123 1.480472 1.529712 1.510713 1.679177 1.497077 1.453708 1.369075 1.433834 1.632223 1.188300 1.488750 1.488444 1.463366 1.672425 1.583266 1.405756 1.518637 1.524653 1.479200 1.300821 1.113552 1.549666 1.570799 1.646223 1.549673 1.466560 1.328525 2.031727 1.375939 1.666427 2.166657 1.820093 1.601592 1.711462 1.698172 1.650317 2.082103 1.857897 1.440757 1.705412 1.791024 1.901946 1.860873 1.883665 2.264745 1.675692 2.660578 1.789443 1.618890 1.777417 1.960796 1.845405 2.084265 2.100167 2.178673 1.721936 1.881746 1.669598 2.471253 2.653501 2.374242 2.094391 2.443320 2.526145 2.865532 2.320942 2.528845 2.004857 2.359125 2.580272 2.546842 2.209164 2.597643 2.745272 2.652739 2.527892 2.706341 2.617447 2.774415 2.826392 2.843878 2.747913 2.870346 2.742467 2.832971 2.836466 2.945942 2.811655 2.880709 2.800632 2.688486 2.823104 2.499503 2.754729 2.892584 2.669360 2.675618 2.759169 2.795167 2.836434 2.820602 2.866606 2.743246 2.736703 2.747863 2.929242 2.735765 2.844198 3.521514 2.883036 2.855801 3.038091 4.001168 5.184873 5.132443 5.371203 57.413736 57.407649 57.413990 57.390837 57.412104 57.377409 57.401995 57.405049 57.388352 57.398738 57.385465 57.398909 57.382420 80.095976 80.045758 105.847784 105.841722 105.843680 8.350444456591D+02 PT5185S Tue May 2 23:03:33 2017 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 N 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 H H H -0.223973 -0.225181 -0.172418 -0.110039 0.040569 -0.359893 -0.369034 -0.322384 -0.316077 -0.336409 0.337346 0.023749 -0.359356 -0.356767 0.352977 -0.387797 -0.357152 -0.565977 0.234275 0.213024 0.217540 0.215624 0.224988 0.199622 0.197458 0.219260 0.238979 0.238117 0.285117 0.254049 0.259567 0.226313 0.228341 0.255542 0.00000 -9.97440 -9.96903 -9.96568 -9.96239 -9.95576 -9.95506 -9.95093 -9.93119 -9.90715 -9.90654 -9.90477 -9.90150 -9.90115 -0.97388 -0.96362 -0.94365 -0.92308 -0.79313 -0.77423 -0.73085 -0.69492 -0.67690 -0.66964 -0.63921 -0.61970 -0.59255 -0.55470 -0.54695 -0.52606 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5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13243 0.85934 0.95114 0.90261 1.15609 1.05476 1.18850 0.38594 0.26044 0.35437 1.13234 0.85935 0.94638 0.90026 1.12553 1.16223 1.14048 0.34065 0.33635 0.31472 1.13254 0.85916 0.97414 0.87149 1.33691 1.00786 1.01467 0.45635 0.29851 0.30427 1.15927 0.83107 0.82862 0.71320 0.88684 1.03371 1.11186 0.06022 0.19771 0.29204 1.15987 0.83014 0.89757 0.76699 0.91556 0.99008 0.97049 0.01253 0.20242 0.23753 1.17431 0.81422 0.73929 0.59558 0.92533 0.80520 0.91275 0.11032 0.09258 0.16693 1.17428 0.81426 0.73516 0.61839 0.82785 0.93834 0.88408 0.03578 0.17726 0.13943 1.17440 0.81417 0.74547 0.60832 0.79384 0.95531 0.84121 0.06157 0.19443 0.11146 1.17440 0.81416 0.74371 0.61909 0.90951 0.75535 0.92508 0.12690 0.08148 0.16224 1.17434 0.81404 0.75778 0.54767 0.91724 0.84815 0.84445 0.09744 0.18449 0.17536 1.17434 0.81391 0.75117 0.45774 0.89884 0.85486 0.85685 -0.09752 0.01651 -0.00220 1.17459 0.81375 0.78560 0.40358 0.92229 0.77684 0.77910 0.04067 0.11528 0.11927 1.17440 0.81390 0.75354 0.58954 0.95972 0.81907 0.82515 0.12753 0.14097 0.11568 1.17441 0.81401 0.75575 0.55625 0.91093 0.84052 0.84990 0.03877 0.19878 0.19582 1.17450 0.81400 0.78028 0.31889 0.81937 0.85271 0.84604 -0.00275 0.04253 0.03009 1.17431 0.81410 0.74380 0.53146 0.89886 0.86769 0.87444 0.00436 0.23136 0.22305 1.17434 0.81409 0.74766 0.56037 0.94998 0.83884 0.84272 0.14969 0.14947 0.13334 1.17435 0.81432 0.74857 0.68765 0.98100 0.83231 0.82192 0.23211 0.12432 0.12042 0.50907 0.25570 0.51053 0.26040 0.50822 0.25046 0.51114 0.26091 0.51462 0.26003 0.51191 0.28644 0.51194 0.28753 0.51429 0.25654 0.50987 0.26660 0.51042 0.20602 0.50923 0.21022 0.51598 0.24784 0.51145 0.23688 0.51158 0.26541 0.51158 0.26547 0.51287 0.24023 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 N 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 H H H -0.245596 -0.258287 -0.255909 -0.114534 0.016819 -0.336508 -0.344823 -0.300198 -0.311914 -0.360965 0.275491 0.069018 -0.319512 -0.335150 0.324343 -0.363433 -0.360480 -0.536961 0.235222 0.229063 0.241311 0.227945 0.225352 0.201658 0.200523 0.229171 0.223530 0.283558 0.280555 0.236180 0.251669 0.223012 0.222947 0.246903 0.00000 9.62986463e-01 1.34779124e+00 1.48525474e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4477 3.4257 3.7751 5.6550 -100.3369 -105.3365 -105.8738 -12.7500 -10.3841 2.7263 3.5121 -1.4874 -2.0247 -12.7500 -10.3841 2.7263 -64.5996 -24.3312 104.1398 -9.2513 -40.2649 36.8969 -1.3096 12.8452 55.1375 -11.9516 -8377.5326 -934.1610 -1021.2988 -497.2194 78.6518 -87.9913 -368.4148 213.4259 -389.4929 -1363.0742 -1289.2505 -342.2128 77.2588 62.2794 -69.9082 0 -839.013735 6.156E-9 1.491E-5 2.6111901,-1.1058509,-1.5053392,-9.4792806,-7.7203134,2.0269652 C01 [X(C13H16N2O3)] 0.9629865 1.3477912 1.4852547 @ -0.000001810 0.000000785 0.000006560 0.000000676 -0.000007584 -0.000012152 0.000005984 -0.000007934 -0.000014359 -0.000009452 -0.000069099 0.000050212 -0.000029541 -0.000005052 -0.000033617 0.000015145 0.000051506 0.000022544 0.000023864 -0.000006256 -0.000016369 0.000007708 -0.000007882 -0.000018773 0.000001895 0.000010293 -0.000005745 0.000019630 0.000033554 0.000034061 0.000022080 -0.000020808 0.000005196 -0.000034675 0.000021533 -0.000014362 -0.000011948 0.000013923 0.000003512 -0.000009367 0.000003877 0.000000722 -0.000011865 0.000006140 0.000008046 0.000018382 -0.000000753 -0.000006020 -0.000001193 -0.000006832 -0.000007451 -0.000010383 0.000008985 0.000009643 0.000001475 -0.000003859 -0.000001975 0.000001200 0.000004948 -0.000011563 -0.000003770 0.000011792 -0.000009639 0.000001416 -0.000000585 -0.000005238 -0.000004869 0.000002153 0.000004197 0.000000951 -0.000003980 0.000006501 -0.000004298 -0.000005773 0.000003373 -0.000001468 -0.000001501 -0.000001975 0.000002627 -0.000007311 -0.000005503 0.000006048 -0.000004467 0.000003038 -0.000002333 -0.000002064 -0.000001204 -0.000000810 -0.000001807 0.000002487 0.000000193 0.000000032 -0.000000503 0.000004305 -0.000000362 0.000003396 0.000004110 -0.000002636 0.000002812 0.000000093 -0.000002974 0.000000147 232.15069999999992 AuxInfo=1/0/N:18,13,14,16,17,6,7,8,9,10,11,15,12,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:34OOO1NN2CCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s1s7;s5;;s3s10s11;s11;s11;s2;s13s15;s14s15;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000033074 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15069999999992 0 1 AuxInfo=1/0/N:18,13,14,16,17,6,7,8,9,10,11,15,12,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:34OOO1NN2CCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s1s7;s5;;s3s10s11;s11;s11;s2;s13s15;s14s15;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8969.inp" -scrdir="/scratch/" chk=000033074-Freq.chk nprocshared=4 mem=3GB #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 000033074 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 14 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 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000171 0.000052 0.021662 0.007863 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.296667e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1230.6730355268 212 496 212 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 232.15069999999992 AuxInfo=1/0/N:18,13,14,16,17,6,7,8,9,10,11,15,12,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:34OOO1NN2CCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s1s7;s5;;s3s10s11;s11;s11;s2;s13s15;s14s15;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.618673 0.000000 7.383547 6.393354 0.000000 2.869936 7.993989 4.688029 0.000000 4.229956 6.752793 3.582950 1.365348 0.000000 2.472762 8.224701 5.939975 1.479076 2.392735 0.000000 2.499187 9.273711 5.016770 1.484296 2.522268 2.514700 0.000000 1.472879 9.536532 7.150391 2.474692 3.671987 1.536819 2.910300 0.000000 1.467999 10.431821 6.454107 2.477491 3.761810 2.887507 1.543330 2.399087 0.000000 5.111982 6.771234 2.340704 2.350111 1.327134 3.626361 2.908085 4.811790 4.331959 0.000000 7.325935 4.241697 2.409267 4.463088 3.098837 5.268995 5.441046 6.634084 6.780819 2.645055 0.000000 6.566980 5.734787 1.283795 3.742445 2.489911 4.867328 4.388572 6.147869 5.807699 1.484098 1.498705 0.000000 6.984533 3.758961 3.727280 4.259054 2.994866 4.695555 5.515970 6.054067 6.696593 3.163463 1.420264 2.589125 0.000000 8.739101 3.675362 2.784758 5.871556 4.509154 6.689102 6.771654 8.061263 8.143547 3.893480 1.427755 2.492973 2.443949 0.000000 9.406192 1.399417 5.055461 6.704154 5.424542 7.059431 7.936651 8.404675 9.137874 5.378842 2.845452 4.341496 2.445398 2.438637 0.000000 8.123864 2.495411 4.873489 5.526295 4.336556 5.741473 6.853741 7.057399 7.963817 4.572908 2.464999 3.870598 1.410778 2.823975 1.417945 0.000000 9.676018 2.381824 4.184236 6.847316 5.492647 7.464532 7.897781 8.843998 9.213546 5.100751 2.464738 3.799213 2.827151 1.399742 1.420458 2.458761 0.000000 10.714873 1.465866 7.469092 8.301860 7.188984 8.283881 9.685381 9.504845 10.710966 7.460632 5.151786 6.638165 4.303120 4.890936 2.453900 2.893208 3.727818 0.000000 3.434550 7.402952 5.995991 2.095603 2.470359 1.102662 3.425251 2.192466 3.852337 3.797343 4.893384 4.803076 4.068072 6.284245 6.320886 4.945432 6.890911 7.346151 0.000000 2.766525 8.469340 6.213479 2.131407 2.881503 1.111129 2.874433 2.173769 3.359086 3.997950 5.583188 5.185522 5.041744 6.958683 7.327226 6.046131 7.721111 8.524844 1.795614 0.000000 2.852027 9.571221 5.172410 2.137806 2.979423 2.906394 1.111450 3.442454 2.197453 3.235331 5.723328 4.637014 5.866973 7.001764 8.235038 7.197455 8.146400 10.014798 3.884469 2.831822 0.000000 3.427912 9.296929 4.446003 2.127215 2.730724 3.437521 1.104564 3.844670 2.162858 2.644611 5.264231 4.034375 5.579314 6.498592 7.924255 6.966400 7.718442 9.843735 4.198896 3.888614 1.795218 0.000000 2.065706 9.958242 8.076389 3.431499 4.533163 2.186108 3.905274 1.101588 3.328680 5.740594 7.379062 7.022271 6.656866 8.795798 8.912927 7.526114 9.476576 9.783625 2.598280 2.467002 4.265332 4.895783 0.000000 2.123987 9.495469 7.242084 2.784555 3.860969 2.185595 3.288399 1.111254 2.647973 4.961651 6.681899 6.239650 6.080897 8.089370 8.385656 7.046733 8.843189 9.446189 2.500183 3.097343 4.077548 3.997718 1.808874 0.000000 2.119576 10.418808 6.570633 2.805962 3.967091 3.297842 2.181394 2.656391 1.111422 4.515142 6.848888 5.922971 6.744352 8.192210 9.144329 7.978767 9.235158 10.684180 4.057064 4.034632 3.103532 2.429041 3.634975 2.417254 0.000000 2.061553 11.386892 6.989324 3.428416 4.650098 3.871597 2.184435 3.330171 1.101914 5.033969 7.595992 6.497758 7.632340 8.916134 10.067155 8.936981 10.053984 11.721179 4.890768 4.155389 2.466496 2.570003 4.114607 3.635014 1.806499 0.000000 5.067521 7.765316 2.438977 2.670906 2.147943 4.092844 2.619232 5.080269 4.054358 1.102592 3.552409 2.147789 4.239640 4.637619 6.366373 5.643260 5.941448 8.520305 4.503293 4.418773 2.863343 2.035671 6.073537 5.251918 4.279771 4.553082 0.000000 5.975443 4.659484 4.089234 3.359159 2.243302 3.647584 4.723621 4.986026 5.797090 2.839235 2.170483 2.821152 1.091964 3.432869 3.436277 2.172946 3.919095 4.963399 2.979540 4.058048 5.128462 4.935648 5.569097 5.032321 5.860782 6.776703 3.937528 0.000000 9.177540 4.556240 2.389615 6.323149 4.997896 7.299435 7.024088 8.646688 8.442962 4.123321 2.166324 2.639489 3.425941 1.094801 3.439551 3.918516 2.175621 5.863541 7.024268 7.549381 7.201228 6.611707 9.449099 8.686611 8.502744 9.118507 4.640111 4.323129 0.000000 8.126449 2.786146 5.845395 5.757591 4.731279 5.703612 7.176983 6.929646 8.146550 5.226794 3.448619 4.753503 2.168025 3.918127 2.192415 1.094216 3.456842 2.589259 4.773582 6.007409 7.548537 7.421351 7.259579 6.901862 8.147919 9.168137 6.325380 2.492374 5.012561 0.000000 10.742744 2.560166 4.837842 7.900644 6.539697 8.549614 8.900947 9.932469 10.240830 6.055003 3.464844 4.675732 3.921031 2.182935 2.168833 3.439995 1.094150 4.023413 7.984272 8.786194 9.123176 8.666667 10.569788 9.924683 10.255319 11.054412 6.820343 5.012992 2.537187 4.349705 0.000000 10.310541 2.133446 7.556675 8.006463 6.958540 7.847934 9.404959 9.096066 10.422507 7.342670 5.204880 6.644594 4.229125 5.123417 2.778815 2.881212 4.098494 1.107127 6.913816 7.970556 9.649562 9.672718 9.287699 9.146042 10.491381 11.423743 8.419112 4.757917 6.133081 2.386562 4.521946 0.000000 10.344997 2.133341 7.548989 8.024320 6.984587 7.973230 9.438613 9.079324 10.352620 7.350409 5.205109 6.643890 4.228956 5.123474 2.778845 2.880317 4.098763 1.107145 6.984043 8.337757 9.878234 9.595215 9.357285 8.908995 10.228800 11.396463 8.419862 4.758413 6.132823 2.383843 4.522402 1.810056 0.000000 11.806080 2.048830 8.382836 9.400908 8.279553 9.372753 10.780490 10.583249 11.809961 8.513006 6.128866 7.625685 5.368324 5.709020 3.327595 3.964545 4.430188 1.099701 8.425651 9.597035 11.100146 10.924886 10.835837 10.514713 11.773908 12.820379 9.559719 6.059236 6.605034 3.683469 4.483998 1.804809 1.804850 0.000000 C13H16N2O3 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 0 232.15069999999992 AuxInfo=1/0/N:18,13,14,16,17,6,7,8,9,10,11,15,12,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.2,16.1/rA:34OOO1NN2CCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s6;s1s7;s5;;s3s10s11;s11;s11;s2;s13s15;s14s15;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8188082 0.1621065 0.1365004 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 8345 LenP2D= 26817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.95D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -838.728674127676 -838.149108426789 0.579565700886 -838.731179978058 -0.582071551269 -838.965824698217 -0.234644720158 -838.985115035043 -0.019290336827 -839.012241678167 -0.027126643124 -839.013488797189 -0.001247119022 -839.013669426702 -0.000180629514 -839.013713159025 -0.000043732323 -839.013718129288 -0.000004970263 -839.013721134527 -0.000003005239 -839.013711681864 0.000009452663 -839.013710839858 0.000000842006 -839.013711891534 -0.000001051676 -839.013711972857 -0.000000081323 -839.013712037330 -0.000000064472 -839.013712042920 -0.000000005591 -839.013712043178 -0.000000000258 -839.013712043158 0.000000000020 -839.013712043208 -0.000000000050 -839.013712043 20 8.350444266344e+02 -4.419420440225e+03 1.514689266020e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 402653184 MDV= 147602508 LenX= 147602508 LenY= 147557123 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= 22578 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736147. 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= 22578 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= 9.64D-15 1.00D-09 XBig12= 7.01D+02 2.00D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.64D-15 1.00D-09 XBig12= 4.09D+02 4.02D+00. 102 vectors produced by pass 2 Test12= 9.64D-15 1.00D-09 XBig12= 1.53D+00 1.29D-01. 102 vectors produced by pass 3 Test12= 9.64D-15 1.00D-09 XBig12= 6.91D-04 2.74D-03. 73 vectors produced by pass 4 Test12= 9.64D-15 1.00D-09 XBig12= 1.11D-07 3.26D-05. 9 vectors produced by pass 5 Test12= 9.64D-15 1.00D-09 XBig12= 1.04D-11 3.74D-07. 2 vectors produced by pass 6 Test12= 9.64D-15 1.00D-09 XBig12= 2.50D-15 5.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.39D-14 Solved reduced A of dimension 492 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.906 -3.401 194.264 1.383 0.964 88.542 473.554 25.121 455.475 5.323 2.564 140.369 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1950S Tue May 2 23:11:46 2017 -18.79842 -18.78171 -18.73146 -14.07198 -14.05234 -9.97441 -9.96903 -9.96567 -9.96239 -9.95576 -9.95507 -9.95092 -9.93120 -9.90715 -9.90654 -9.90477 -9.90150 -9.90115 -0.97389 -0.96362 -0.94365 -0.92309 -0.79313 -0.77423 -0.73084 -0.69493 -0.67690 -0.66964 -0.63922 -0.61970 -0.59255 -0.55470 -0.54695 -0.52606 -0.50423 -0.49087 -0.47307 -0.45334 -0.44841 -0.44577 -0.42991 -0.41802 -0.41714 -0.40899 -0.40464 -0.39186 -0.37930 -0.37513 -0.37152 -0.35939 -0.35288 -0.34752 -0.34054 -0.33542 -0.33132 -0.31334 -0.30641 -0.28241 -0.28127 -0.27114 -0.23608 -0.22922 -0.22632 -0.20030 -0.19463 -0.18962 -0.09589 -0.03593 -0.03426 0.02535 0.03763 0.04059 0.07153 0.08132 0.08444 0.08803 0.08851 0.09815 0.10945 0.11638 0.12311 0.12494 0.13217 0.14357 0.14869 0.15682 0.16016 0.16466 0.16597 0.16975 0.17572 0.18438 0.18637 0.19319 0.19432 0.20394 0.20586 0.21290 0.22765 0.23294 0.23810 0.24924 0.27111 0.27496 0.27670 0.27767 0.28485 0.29227 0.29753 0.30097 0.30950 0.32171 0.32354 0.33667 0.33762 0.34156 0.34621 0.35506 0.36336 0.37358 0.38072 0.38656 0.39446 0.40275 0.40551 0.41249 0.41718 0.42440 0.42819 0.43800 0.44642 0.45139 0.46596 0.46818 0.48772 0.50475 0.51760 0.53225 0.54396 0.57811 0.58652 0.59744 0.62842 0.63513 0.65610 0.66847 0.68461 0.70540 0.72985 0.75182 0.76236 0.77013 0.79028 0.80156 0.81446 0.83486 0.86133 0.86747 0.87786 0.89127 0.90536 0.91868 0.92881 0.93348 0.95888 0.97209 0.98887 0.99741 1.01807 1.02734 1.04141 1.05120 1.05997 1.07401 1.08242 1.08555 1.10332 1.12495 1.13155 1.15325 1.16412 1.19724 1.21202 1.22986 1.25448 1.31968 1.35354 1.41914 1.45880 1.49440 1.54030 1.66739 1.70760 1.77965 22.27609 22.43929 22.48754 22.50787 22.51625 22.56834 22.57669 22.58109 22.62032 22.64819 22.69396 22.72891 22.78921 31.40284 31.54115 41.49814 41.55161 41.57174 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 N 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 H H H -0.245580 -0.258311 -0.255906 -0.114586 0.016810 -0.336422 -0.344544 -0.300260 -0.312090 -0.361038 0.275365 0.069086 -0.319426 -0.335185 0.324416 -0.363542 -0.360440 -0.536947 0.235197 0.229028 0.241254 0.227894 0.225351 0.201666 0.200552 0.229181 0.223593 0.283528 0.280574 0.236255 0.251657 0.223014 0.222946 0.246908 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 O O O N N C C C C C C C C C C C C C -0.245580 -0.258311 -0.255906 -0.114586 0.016810 0.127802 0.124604 0.126758 0.117644 -0.137445 0.275365 0.069086 -0.035897 -0.054612 0.324416 -0.127287 -0.108783 0.155921 0.00000 -8.44694064e-01 -2.05169366e+00 1.62365452e-01 2.81905967e+02 -3.40082004e+00 1.94264006e+02 1.38323638e+00 9.64405887e-01 8.85423453e+01 -12.9254 -8.1122 -4.4757 -0.0006 0.0004 0.0005 11.1875 30.8399 46.9599 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 9.2546 30.7834 46.9587 59.3295 74.8287 133.4924 141.1236 164.6096 192.2173 207.5091 223.8710 249.3686 257.8316 294.1349 315.9711 351.2595 373.4533 387.0877 415.8168 453.8579 460.3513 476.0343 506.1788 543.7503 583.6307 620.3858 640.5909 676.9221 701.7428 760.8760 766.5011 797.0878 807.9549 824.2108 833.3764 857.0356 898.7552 916.3178 979.5415 984.1867 992.5450 1000.0203 1001.5415 1011.5115 1051.2118 1075.8107 1081.6013 1097.8870 1109.9549 1111.1222 1144.8851 1154.6192 1176.1104 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1.0698 1.0653 1.0328 1.0656 1.0918 1.1040 1.0892 1.0935 1.0963 1.0980 1.0996 1.0879 1.0885 1.0966 1.0953 0.0002 0.0022 0.0062 0.0109 0.0134 0.0519 0.0543 0.0640 0.1142 0.0520 0.0351 0.1032 0.1476 0.1791 0.3986 0.3610 0.1959 0.3263 0.3066 0.7780 0.3645 0.5749 0.4452 0.8702 0.7229 0.8970 1.0364 0.9984 1.2389 1.3853 1.6932 1.8505 1.4941 0.5194 0.6668 0.6916 0.7797 1.1445 0.7732 4.4938 1.6035 0.7970 1.6452 1.4364 1.2462 2.3357 2.7604 1.5894 0.9698 0.9166 1.7256 1.0578 1.7429 1.2173 0.8941 2.7961 1.4094 1.2636 1.6623 1.2799 1.8443 1.3329 1.3653 1.5504 2.2854 2.8902 2.0613 4.9781 1.4465 1.3349 1.3428 1.3707 1.3781 1.3315 1.3797 3.3140 10.6831 7.6118 10.8737 9.7766 5.4745 5.4948 5.4984 5.3419 5.5198 5.9841 6.0605 6.0056 6.1187 6.1662 6.1929 6.3372 6.3615 6.3718 6.4943 6.5201 1.1385 0.0763 2.2743 1.6863 0.3987 5.9288 1.5519 4.8713 1.0781 6.1258 0.5583 31.5282 10.3176 2.8085 0.6615 1.1146 8.9922 21.7131 0.1239 2.1383 0.7880 3.8863 10.7638 18.6289 16.2919 33.1020 27.1774 9.5045 15.8418 5.0745 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