Gaussian 09 GINC-KIMIK2028 CBGUSER 000295340 EM64L-G09RevD.01 22-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 214.15859999999992 0 1 AuxInfo=1/0/N:17,10,11,16,6,7,13,14,8,9,12,5,15,4,3,2,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:38O1NNNC3CCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s5;s6;s7;s3;s8s12;s9s12;s1s3s4;s4;s16;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s3;s16;s16;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31079.inp" -scrdir="/scratch/" chk=000295340.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 000295340 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 16 14 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 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 16 16 16 17 17 17 15 5 6 7 12 15 32 15 16 35 8 9 10 18 19 11 20 21 13 22 14 23 24 25 26 27 28 29 13 14 30 31 17 33 34 36 37 38 1.2201 1.4207 1.4943 1.4883 1.4379 1.4161 1.0202 1.426 1.4889 1.0187 1.4146 1.4164 1.5301 1.1131 1.1123 1.5296 1.1156 1.1135 1.392 1.0878 1.3894 1.0894 1.0972 1.0978 1.094 1.0951 1.0982 1.0954 1.4074 1.406 1.0881 1.0969 1.5264 1.1133 1.1183 1.0987 1.0947 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 5 5 6 12 12 15 15 15 16 2 2 8 2 2 2 10 10 18 2 2 2 11 11 20 5 5 13 5 5 14 6 6 6 24 24 25 7 7 7 27 27 28 3 3 13 8 8 12 9 9 12 1 1 3 4 4 4 17 17 33 16 16 16 36 36 37 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 6 7 7 15 32 32 16 35 35 8 9 9 10 18 19 18 19 19 11 20 21 20 21 21 13 22 22 14 23 23 24 25 26 25 26 26 27 28 29 28 29 29 13 14 14 12 30 30 12 31 31 3 4 4 17 33 34 33 34 34 36 37 38 37 38 38 118.364 118.5133 113.934 124.1395 114.9454 118.8984 116.7879 118.4243 113.7108 120.7394 120.8111 118.2283 109.4307 111.4769 110.2127 110.2763 109.6372 105.7472 114.2951 108.2145 107.5945 110.0815 110.367 105.9141 120.7717 120.5277 118.6959 121.1051 120.2914 118.5988 111.2727 111.5457 111.2962 106.2568 108.1163 108.1378 112.1039 111.5163 111.1321 106.9685 107.5032 107.3627 117.5504 122.778 119.6441 120.2357 119.092 120.6722 120.0129 119.7926 120.1937 124.1413 122.0052 113.8235 112.8558 106.8584 108.6871 110.8932 110.1982 107.1252 111.3633 112.5729 110.8513 107.6608 106.8136 107.305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 5 5 5 7 7 7 5 5 5 6 6 6 15 15 32 32 12 12 32 32 16 16 35 35 15 15 15 35 35 35 2 2 9 9 2 2 8 8 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 5 5 22 22 5 5 23 23 3 3 14 14 3 3 13 13 4 4 4 33 33 33 34 34 34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 8 9 8 9 10 18 19 10 18 19 11 20 21 11 20 21 13 14 13 14 1 4 1 4 1 3 1 3 17 33 34 17 33 34 13 22 13 22 14 23 14 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 12 30 12 30 12 31 12 31 8 30 8 30 9 31 9 31 36 37 38 36 37 38 36 37 38 21.8167 -163.6832 166.6987 -18.8012 -98.4778 23.7771 140.8834 115.0981 -122.647 -5.5407 -71.716 51.3178 165.3454 74.6544 -162.3118 -48.2842 168.2284 -13.6879 4.6219 -177.2944 7.4117 -170.6244 170.4159 -7.6201 15.3016 -166.6153 157.0659 -24.8509 89.3577 -148.4934 -33.197 -54.1676 67.9813 -176.7223 174.5826 -4.6229 -0.0565 -179.2621 -174.6729 4.5224 -0.0377 179.1575 -60.4358 58.0344 178.9068 176.5936 -64.9362 55.9362 60.5528 179.023 -60.1046 -62.6694 57.2452 176.9992 175.3133 -64.7721 54.982 58.7535 178.6681 -61.5778 0.3676 -179.6806 179.5875 -0.4607 -0.1795 179.4928 -179.3881 0.2842 177.5642 -2.3868 -0.582 179.467 -177.5577 2.7713 0.4874 -179.1836 -61.51 59.5141 179.716 178.6376 -60.3383 59.8636 60.1954 -178.7806 -58.5786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 228 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 8892 LenP2D= 28303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.02D-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 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00136 0.00291 0.00323 0.00377 0.00383 0.00505 0.00688 0.00833 0.01137 0.01302 0.01426 0.01763 0.01900 0.01958 0.02005 0.02028 0.02075 0.02120 0.02147 0.02359 0.02495 0.04092 0.04221 0.04461 0.05360 0.05371 0.05384 0.05493 0.05539 0.05548 0.05576 0.05580 0.05655 0.05681 0.09462 0.09559 0.09582 0.12784 0.12984 0.13083 0.15706 0.15821 0.15958 0.15980 0.15997 0.16001 0.16001 0.16008 0.16030 0.16040 0.16066 0.16097 0.16108 0.16165 0.16302 0.21520 0.21803 0.22025 0.22271 0.22419 0.22899 0.23205 0.24164 0.25009 0.25054 0.26267 0.27306 0.29206 0.29494 0.29719 0.31796 0.32129 0.32254 0.32313 0.32456 0.32628 0.32872 0.33124 0.33294 0.33851 0.33907 0.33982 0.34003 0.34031 0.34182 0.34207 0.34300 0.34394 0.34756 0.34829 0.35050 0.35292 0.35774 0.39363 0.40027 0.41173 0.41260 0.42927 0.43824 0.44351 0.44696 0.44934 0.45606 0.48376 0.50819 0.50971 0.85170 RFO step: Lambda=-4.20537730D-09. 1 2 3 0.00130214 0.00000133 0.00000000 0.00000094 0.00000007 0.00000007 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 2.40115 2.65975 2.78321 2.78464 2.69855 2.64813 1.93123 2.64892 2.77791 1.92943 2.70293 2.70311 2.92723 2.09185 2.09173 2.92641 2.09116 2.09200 2.65832 2.06649 2.65928 2.06713 2.08845 2.08623 2.09102 2.08880 2.08579 2.09088 2.68005 2.68067 2.07683 2.06300 2.91769 2.09400 2.08483 2.08606 2.09137 2.08978 2.11990 2.11850 2.04478 2.23179 2.00156 2.04969 2.11708 2.10374 2.05896 2.12319 2.12574 2.03426 1.98797 1.91291 1.88374 1.91992 1.90490 1.84887 1.98736 1.91192 1.88415 1.91997 1.90595 1.84905 2.11488 2.10574 2.06248 2.13412 2.09927 2.04973 1.93162 1.93815 1.93210 1.88046 1.88742 1.89234 1.93291 1.93729 1.93165 1.88130 1.88740 1.89156 2.05770 2.16336 2.06212 2.12038 2.07106 2.09170 2.10055 2.10455 2.07806 2.16972 2.13316 1.98030 1.97388 1.91056 1.84848 1.92357 1.92306 1.88079 1.92700 1.94872 1.92448 1.89058 1.89075 1.88063 0.09251 -3.04885 -3.04502 0.09680 -1.49985 0.65931 2.66521 1.63784 -2.48618 -0.48028 -1.50245 0.65557 2.66138 1.64303 -2.48213 -0.47632 3.13655 -0.00628 0.01299 -3.12984 0.00012 -3.13670 3.12326 -0.01357 0.03444 -3.11180 3.08575 -0.06050 1.90849 -2.22260 -0.19933 -1.14506 1.00704 3.03030 -3.13759 0.01722 0.00378 -3.12459 -3.13637 0.01733 0.00545 -3.12404 -1.04730 1.04041 -3.13979 3.08051 -1.11496 0.98802 1.05902 -3.13645 -1.03347 -1.05253 1.03652 3.13763 3.07700 -1.11714 0.98398 1.05466 -3.13947 -1.03836 -0.00917 -3.14084 3.11952 -0.01215 -0.00945 3.14020 3.12037 -0.01317 -3.13760 -0.00604 0.00515 3.13671 -3.13636 -0.00270 0.00399 3.13765 -1.04503 1.05932 -3.13377 3.09326 -1.08557 1.00451 1.01990 3.12425 -1.06885 0.00001 -0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 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 0.00000 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 -0.00001 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00019 -0.00020 -0.00019 -0.00020 -0.00020 -0.00019 -0.00008 -0.00009 -0.00007 -0.00002 0.00003 -0.00012 -0.00007 0.00048 0.00046 0.00058 0.00056 0.00015 0.00017 0.00043 0.00045 0.00169 0.00168 0.00165 0.00141 0.00140 0.00137 -0.00002 0.00002 -0.00001 0.00002 0.00001 0.00003 0.00001 0.00003 0.00007 0.00008 0.00008 0.00008 0.00009 0.00009 0.00009 0.00010 0.00010 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00004 -0.00001 0.00001 0.00005 -0.00001 0.00004 0.00007 0.00004 0.00002 0.00000 -0.00008 -0.00012 -0.00002 -0.00007 0.00017 0.00023 0.00018 0.00011 0.00017 0.00012 0.00014 0.00020 0.00015 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 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0.00019 0.00019 0.00004 0.00005 -0.00001 0.00000 0.00001 -0.00006 0.00001 -0.00007 -0.00003 -0.00004 -0.00003 -0.00004 0.00000 0.00007 0.00000 0.00007 -0.00019 -0.00020 -0.00019 -0.00017 -0.00018 -0.00016 -0.00017 -0.00017 -0.00016 0.00003 -0.00003 -0.00003 -0.00003 0.00005 -0.00004 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00005 0.00001 -0.00005 0.00004 0.00008 0.00003 -0.00008 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00005 -0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00007 -0.00003 -0.00004 0.00009 -0.00005 0.00005 0.00005 -0.00002 -0.00001 -0.00002 -0.00004 0.00034 0.00037 0.00044 0.00047 -0.00034 -0.00037 -0.00037 -0.00044 -0.00047 -0.00047 -0.00035 -0.00036 -0.00036 -0.00025 -0.00026 -0.00026 -0.00002 0.00003 -0.00015 -0.00010 0.00024 0.00021 0.00036 0.00034 -0.00006 -0.00004 0.00026 0.00028 0.00215 0.00213 0.00208 0.00184 0.00181 0.00176 -0.00002 0.00007 -0.00004 0.00005 -0.00001 0.00001 0.00001 0.00003 0.00015 0.00015 0.00016 0.00016 0.00016 0.00018 0.00022 0.00022 0.00023 0.00017 0.00016 0.00017 0.00017 0.00016 0.00017 0.00020 0.00019 0.00020 0.00004 0.00007 -0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00004 0.00001 -0.00001 -0.00004 -0.00007 -0.00004 -0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00006 -0.00001 -0.00004 -0.00002 0.00003 -0.00001 2.40118 2.65972 2.78318 2.78461 2.69860 2.64809 1.93124 2.64890 2.77790 1.92943 2.70292 2.70311 2.92724 2.09184 2.09175 2.92641 2.09116 2.09201 2.65831 2.06649 2.65927 2.06713 2.08845 2.08623 2.09101 2.08879 2.08578 2.09087 2.68005 2.68066 2.07682 2.06300 2.91766 2.09403 2.08483 2.08606 2.09136 2.08978 2.11993 2.11852 2.04473 2.23180 2.00152 2.04973 2.11716 2.10378 2.05888 2.12318 2.12574 2.03427 1.98799 1.91291 1.88380 1.91989 1.90488 1.84885 1.98737 1.91192 1.88418 1.91995 1.90594 1.84904 2.11488 2.10572 2.06251 2.13411 2.09926 2.04975 1.93162 1.93818 1.93210 1.88044 1.88741 1.89233 1.93291 1.93729 1.93166 1.88129 1.88740 1.89156 2.05767 2.16338 2.06214 2.12037 2.07106 2.09171 2.10054 2.10458 2.07803 2.16971 2.13317 1.98030 1.97385 1.91063 1.84845 1.92353 1.92315 1.88073 1.92705 1.94876 1.92445 1.89057 1.89072 1.88059 0.09285 -3.04848 -3.04458 0.09727 -1.50020 0.65895 2.66484 1.63740 -2.48664 -0.48075 -1.50280 0.65521 2.66102 1.64278 -2.48239 -0.47658 3.13653 -0.00625 0.01284 -3.12994 0.00036 -3.13649 3.12362 -0.01323 0.03438 -3.11184 3.08601 -0.06021 1.91064 -2.22047 -0.19725 -1.14322 1.00885 3.03207 -3.13761 0.01729 0.00373 -3.12455 -3.13638 0.01734 0.00546 -3.12401 -1.04715 1.04056 -3.13963 3.08067 -1.11480 0.98819 1.05924 -3.13623 -1.03324 -1.05237 1.03668 3.13780 3.07716 -1.11698 0.98415 1.05486 -3.13928 -1.03816 -0.00912 -3.14077 3.11948 -0.01216 -0.00942 3.14019 3.12037 -0.01320 -3.13756 -0.00604 0.00514 3.13667 -3.13644 -0.00275 0.00397 3.13766 -1.04505 1.05935 -3.13378 3.09320 -1.08558 1.00447 1.01987 3.12427 -1.06886 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.006352 0.001302 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.155296e-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 R36 R37 R38 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 14 16 16 16 17 17 17 15 5 6 7 12 15 32 15 16 35 8 9 10 18 19 11 20 21 13 22 14 23 24 25 26 27 28 29 13 14 30 31 17 33 34 36 37 38 1.2706 1.4075 1.4728 1.4736 1.428 1.4013 1.022 1.4017 1.47 1.021 1.4303 1.4304 1.549 1.107 1.1069 1.5486 1.1066 1.107 1.4067 1.0935 1.4072 1.0939 1.1052 1.104 1.1065 1.1053 1.1038 1.1064 1.4182 1.4185 1.099 1.0917 1.544 1.1081 1.1032 1.1039 1.1067 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 5 5 6 12 12 15 15 15 16 2 2 8 2 2 2 10 10 18 2 2 2 11 11 20 5 5 13 5 5 14 6 6 6 24 24 25 7 7 7 27 27 28 3 3 13 8 8 12 9 9 12 1 1 3 4 4 4 17 17 33 16 16 16 36 36 37 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 6 7 7 15 32 32 16 35 35 8 9 9 10 18 19 18 19 19 11 20 21 20 21 21 13 22 22 14 23 23 24 25 26 25 26 26 27 28 29 28 29 29 13 14 14 12 30 30 12 31 31 3 4 4 17 33 34 33 34 34 36 37 38 37 38 38 121.4614 121.381 117.1572 127.8724 114.6812 117.4388 121.2999 120.5357 117.9698 121.6496 121.796 116.5544 113.9025 109.6018 107.9306 110.0032 109.1429 105.9324 113.8671 109.5447 107.954 110.0062 109.2031 105.9427 121.1739 120.6503 118.1716 122.2761 120.2796 117.4409 110.6734 111.0481 110.7011 107.7423 108.1413 108.4229 110.7476 110.9983 110.6754 107.7903 108.14 108.3781 117.8977 123.9513 118.151 121.489 118.6628 119.8458 120.3525 120.582 119.0639 124.3157 122.2211 113.4626 113.0951 109.467 105.9099 110.2126 110.1835 107.7611 110.409 111.6532 110.2645 108.3223 108.3318 107.752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 5 5 5 7 7 7 5 5 5 6 6 6 15 15 32 32 12 12 32 32 16 16 35 35 15 15 15 35 35 35 2 2 9 9 2 2 8 8 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 5 5 22 22 5 5 23 23 3 3 14 14 3 3 13 13 4 4 4 33 33 33 34 34 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 8 9 8 9 10 18 19 10 18 19 11 20 21 11 20 21 13 14 13 14 1 4 1 4 1 3 1 3 17 33 34 17 33 34 13 22 13 22 14 23 14 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 12 30 12 30 12 31 12 31 8 30 8 30 9 31 9 31 36 37 38 36 37 38 36 37 5.3004 -174.6862 -174.4669 5.5465 -85.9353 37.7759 152.7052 93.8414 -142.4473 -27.5181 -86.0842 37.5616 152.4859 94.1389 -142.2153 -27.291 179.711 -0.3597 0.7441 -179.3267 0.0071 -179.7197 178.9495 -0.7773 1.9735 -178.2933 176.8005 -3.4663 109.3484 -127.3454 -11.4209 -65.6071 57.6991 173.6236 -179.7709 0.9866 0.2164 -179.0261 -179.7006 0.9928 0.3121 -178.9945 -60.006 59.6112 -179.897 176.5002 -63.8825 56.6092 60.6775 -179.7052 -59.2135 -60.3058 59.3881 179.7732 176.2989 -64.0073 56.3779 60.4276 -179.8786 -59.4934 -0.5252 -179.9569 178.7356 -0.6962 -0.5412 179.9202 178.7841 -0.7546 -179.7714 -0.3463 0.2952 179.7203 -179.7004 -0.1548 0.2287 179.7742 -59.8758 60.6947 -179.5521 177.2307 -62.1988 57.5544 58.4357 179.0062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.15859999999992 AuxInfo=1/0/N:17,10,11,16,6,7,13,14,8,9,12,5,15,4,3,2,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:38O1NNNC3CCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s5;s6;s7;s3;s8s12;s9s12;s1s3s4;s4;s16;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s3;s16;s16;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.525330 0.000000 2.330967 5.678970 0.000000 2.316553 7.941613 2.381205 0.000000 5.219612 1.420733 4.260721 6.536183 0.000000 7.715112 1.494259 6.529082 8.881963 2.503676 0.000000 6.960536 1.488261 6.548474 8.676925 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AuxInfo=1/0/N:17,10,11,16,6,7,13,14,8,9,12,5,15,4,3,2,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:38O1NNNC3CCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s5;s6;s7;s3;s8s12;s9s12;s1s3s4;s4;s16;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s3;s16;s16;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.696407 0.000000 2.363440 5.721726 0.000000 2.340671 7.997306 2.343672 0.000000 5.388647 1.407479 4.314380 6.594134 0.000000 7.891807 1.472809 6.597952 8.933805 2.512769 0.000000 7.151755 1.473568 6.622704 8.771891 2.512447 2.514309 0.000000 5.395823 2.477809 3.744131 6.086772 1.430328 2.929190 3.830402 0.000000 4.276315 2.479656 3.784583 5.852019 1.430422 3.831708 2.931238 2.433359 0.000000 8.526309 2.533261 7.102833 9.417850 3.353109 1.549023 3.415122 3.482772 4.660164 0.000000 7.439534 2.533014 7.140987 9.181558 3.353088 3.417136 1.548588 4.660367 3.484510 4.645410 0.000000 2.995328 4.295431 1.428014 3.723770 2.887957 5.219938 5.214397 2.464626 2.451540 5.795246 5.789479 0.000000 4.394304 3.763129 2.438397 4.755522 2.471386 4.335025 4.982395 1.406720 2.799000 4.801292 5.703260 1.418224 0.000000 2.923015 3.773584 2.512801 4.457962 2.485202 4.996756 4.337263 2.822740 1.407233 5.716969 4.800752 1.418549 2.433512 0.000000 1.270636 6.713822 1.401329 1.401747 5.325761 7.741581 7.413270 4.996439 4.485039 8.293307 7.813243 2.541641 3.779044 3.081356 0.000000 2.848973 9.212388 3.724881 1.470006 7.828095 10.239109 9.855912 7.452534 6.929820 10.757057 10.176986 5.025302 6.162039 5.523873 2.503362 0.000000 3.843695 10.055830 4.631115 2.515026 8.683004 11.044657 10.716457 8.279766 7.807397 11.699794 10.862423 5.915160 6.988331 6.428600 3.527111 1.543974 0.000000 7.825387 2.118588 6.319241 8.648936 2.683232 1.106957 3.362800 2.652158 4.057669 2.190417 3.999083 5.020646 3.977780 5.034082 7.540528 9.999559 10.699940 0.000000 8.706020 2.097184 7.547542 9.866838 3.360187 1.106897 2.561254 3.951010 4.532402 2.179270 3.137382 6.152990 5.344054 5.794440 8.640487 11.137743 11.892202 1.767277 0.000000 6.627432 2.118251 6.355943 8.383587 2.680302 3.360821 1.106592 4.053861 2.652042 3.994312 2.189801 5.008399 5.013364 3.972976 7.006711 9.384059 10.337281 4.205564 3.585739 0.000000 8.169936 2.098249 7.564095 9.746527 3.359833 2.561033 1.107041 4.530426 3.952774 3.134405 2.179777 6.148292 5.781902 5.346799 8.402634 10.855256 11.759210 3.586771 2.332498 1.767219 0.000000 6.418085 2.738530 4.589315 6.900367 2.199187 2.596245 4.203887 1.093537 3.439757 2.935036 5.089941 3.437835 2.151090 3.915541 5.915201 8.312956 9.108483 2.099725 3.641610 4.610103 4.696015 0.000000 4.669462 2.735233 4.652733 6.530976 2.195586 4.200171 2.592827 3.437726 1.093880 5.084984 2.930638 3.424074 3.892203 2.143744 5.132043 7.462741 8.326354 4.609329 4.692549 2.096432 3.638348 4.368056 0.000000 8.854124 2.814462 7.647925 9.921271 3.785973 2.197637 3.240411 4.201757 4.906207 1.105162 4.590317 6.317925 5.491305 6.049760 8.744160 11.201401 12.220337 3.109762 2.530529 3.675021 2.689517 3.848061 5.137642 0.000000 7.954305 2.816768 6.402694 8.674482 3.173283 2.201506 3.896290 2.981068 4.442619 1.103987 5.220517 5.186014 4.139011 5.292803 7.622796 10.033945 11.032621 2.569394 3.104673 4.261530 3.824551 2.412982 5.037431 1.784314 0.000000 9.480137 3.479636 7.916639 10.233748 4.309515 2.199008 4.338654 4.250702 5.672982 1.106518 5.421588 6.655278 5.536120 6.694092 9.167387 11.611469 12.510446 2.518976 2.522169 5.018789 3.942104 3.488107 6.125204 1.790888 1.793119 0.000000 8.184256 2.817377 7.678283 9.781521 3.790855 3.246758 2.198334 4.911873 4.207450 4.594603 1.105343 6.320967 6.045503 5.498862 8.452342 10.836351 11.440096 3.684780 2.695825 3.109890 2.530711 5.148222 3.846203 4.664606 5.311375 5.181938 0.000000 6.607590 2.813690 6.449672 8.383448 3.170899 3.895427 2.200314 4.440836 2.981470 5.218347 1.103750 5.177621 5.275485 4.135929 7.025886 9.322867 9.927860 4.263563 3.824776 2.568812 3.104395 5.039153 2.408843 5.304865 5.629371 6.040589 1.784815 0.000000 8.010063 3.479380 7.962041 9.904931 4.307288 4.341782 2.198245 5.671292 4.248623 5.422058 1.106446 6.643241 6.676082 5.527346 8.516365 10.809919 11.512147 5.024458 3.947725 2.516574 2.524147 6.129298 3.480016 5.178180 6.042365 6.190456 1.790962 1.792364 0.000000 4.913785 4.636736 2.651378 4.743922 3.455364 4.954993 5.948732 2.160967 3.897899 5.262536 6.688320 2.184161 1.099012 3.434791 4.051183 6.207547 6.972792 4.441157 5.985630 6.037839 6.676342 2.450167 4.991196 6.053993 4.499901 5.842024 6.937127 6.285543 7.693030 0.000000 2.202861 4.653812 2.756048 4.181428 3.471745 5.965774 4.970381 3.914428 2.176075 6.702318 5.277468 2.169944 3.422640 1.091690 2.787815 5.008503 5.919540 6.058216 6.694172 4.452709 6.000275 5.007150 2.466975 6.944090 6.300471 7.709820 6.073762 4.514486 5.850122 4.337915 0.000000 3.244716 6.181437 1.021965 2.459753 4.798804 6.870690 7.230975 3.943972 4.525753 7.274975 7.809578 2.074227 2.539231 3.382124 2.080378 3.929423 4.742560 6.475516 7.863713 7.051600 8.118493 4.597773 5.479900 7.913235 6.499924 7.988796 8.255914 7.167361 8.694414 2.303271 3.755569 0.000000 3.667145 9.905462 4.369336 2.115305 8.518238 10.900335 10.573630 8.077476 7.666499 11.290328 11.005954 5.700644 6.761766 6.268363 3.261357 1.108099 2.189514 10.683352 11.843427 10.056227 11.531898 8.892481 8.222341 11.711042 10.496529 12.134337 11.689924 10.201224 11.634802 6.717110 5.788348 4.439432 0.000000 2.334385 8.990249 3.896483 2.065722 7.649774 10.129497 9.480479 7.474381 6.599368 10.684369 9.756412 5.010776 6.289545 5.224938 2.514430 1.103244 2.185504 9.992158 10.983029 8.924943 10.487391 8.418514 6.989618 11.038460 10.016031 11.602884 10.491126 8.892965 10.297967 6.519387 4.528561 4.354612 1.786302 0.000000 3.250557 8.218800 2.512304 1.021012 6.813624 9.014502 9.131947 6.101455 6.265440 9.433677 9.598316 3.936619 4.708296 4.925287 2.112267 2.147380 2.880603 8.635659 9.983883 8.827879 10.073085 6.790267 7.058084 10.018338 8.639696 10.170207 10.119331 8.838548 10.395661 4.461506 4.846912 2.193089 2.504327 2.984765 0.000000 3.618875 9.587847 4.485614 2.787896 8.253951 10.592818 10.204871 7.934532 7.353799 11.374823 10.215132 5.627719 6.719365 6.031538 3.439755 2.188870 1.103897 10.227728 11.376343 9.882400 11.275499 8.786841 7.823887 11.910662 10.792108 12.184507 10.754204 9.234882 10.856264 6.795068 5.508740 4.710901 3.105671 2.520953 3.238279 0.000000 4.596453 10.431552 4.881446 2.814341 9.045286 11.307660 11.214054 8.479383 8.311979 11.923989 11.398869 6.230177 7.136444 6.943474 4.009568 2.206726 1.106703 10.873870 12.184216 10.907167 12.239666 9.212563 8.934262 12.519539 11.218518 12.666422 11.905864 10.484464 12.120132 6.952520 6.579509 4.760767 2.568014 3.114966 2.775381 1.792062 0.000000 4.545485 10.982652 5.632597 3.460959 9.622904 12.025477 11.563441 9.292859 8.666956 12.684614 11.673172 6.890224 8.020625 7.292247 4.431746 2.188501 1.105864 11.719658 12.857216 11.128123 12.612379 10.150923 9.103835 13.162616 12.022374 13.522990 12.291581 10.720129 12.261114 8.042154 6.677365 5.794727 2.517026 2.537715 3.881048 1.791487 1.787185 0.000000 1.2656369 0.1562671 0.1437905 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= 203 203 203 204 204 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 8786 LenP2D= 27910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.03D-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= 202 202 202 203 203 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -746.068257318183 -746.065390470954 0.002866847229 -746.335183432107 -0.269792961153 -746.346963087406 -0.011779655299 -746.473047939237 -0.126084851832 -746.477157214395 -0.004109275157 -746.477801999390 -0.000644784995 -746.477884450776 -0.000082451386 -746.477892854991 -0.000008404215 -746.477769674310 0.000123180681 -746.477769313379 0.000000360931 -746.477770101091 -0.000000787712 -746.477770194220 -0.000000093129 -746.477770224605 -0.000000030385 -746.477770226499 -0.000000001893 -746.477770226650 -0.000000000152 -746.477770226677 -0.000000000027 -746.477770226650 0.000000000027 -746.477770227 18 7.431031213044e+02 -4.089573570280e+03 1.424240619093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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. 2.05889962e-01 7.06192079e-01 1.07771657e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 7 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 1 1 1 1 1 0.005601524 -0.054540012 -0.033426408 0.006072021 -0.009648417 0.016822529 -0.000626825 -0.005265370 -0.009291037 0.003901996 -0.015378178 -0.001627746 0.016123868 -0.001667793 -0.008846274 -0.002870740 -0.000435203 -0.004120518 -0.001301873 0.005783265 -0.014159302 0.005823293 0.003659506 0.002411129 0.006010158 -0.001612554 -0.001062151 0.001999246 0.004342187 -0.001295583 -0.002987637 -0.003793794 0.004023594 -0.018909518 0.005621517 0.006144179 -0.002880567 -0.000877580 0.000975519 -0.009488161 -0.011536385 -0.004264521 -0.010174623 0.060502419 0.034467234 -0.000476769 0.008473965 -0.013054470 -0.000351669 -0.007023813 0.002351665 0.000071496 -0.002573877 -0.002744571 -0.003899869 0.000033341 -0.002747975 0.005796569 0.002010985 0.004032803 -0.004111417 -0.000092093 0.001767432 0.001838992 0.002953606 0.000148481 -0.000842147 -0.002035824 -0.000512521 0.002612043 -0.003288087 -0.003091428 -0.004182357 0.001920880 0.000311694 0.005856170 0.005303400 0.004271397 0.004959823 0.003156234 0.004072052 -0.004486559 0.000431749 0.000274990 0.002668021 -0.006119337 -0.002672447 -0.002935973 0.005221559 0.002704504 0.002464485 0.004337864 0.002342314 -0.002579337 0.000447730 0.000652969 0.001394633 -0.003703430 0.001321022 0.001308359 0.007863646 0.008081225 0.001642929 0.005842559 0.002583263 0.004253249 -0.001721702 0.000181060 -0.002032876 0.005892895 0.005191501 -0.005259957 -0.002485858 -0.002215606 0.060502419 0.010416183 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -746.490725457477 -746.490781238825 -0.000055781348 -746.490811375406 -0.000030136581 -746.490810217201 0.000001158204 -746.490811891336 -0.000001674135 -746.490811899270 -0.000000007934 -746.490811931880 -0.000000032610 -746.490811934840 -0.000000002961 -746.490811934911 -0.000000000071 -746.490811934963 -0.000000000052 -746.490811935 10 7.426752349461e+02 -4.061111281421e+03 1.410254780432e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.715353 -14.025558 -14.013604 -14.003936 -10.016104 -9.930324 -9.930107 -9.929283 -9.927733 -9.925793 -9.894754 -9.888522 -9.885565 -9.885125 -9.883715 -9.883311 -9.880926 -0.945044 -0.854143 -0.850341 -0.826296 -0.749741 -0.695316 -0.687428 -0.668997 -0.659401 -0.633948 -0.585174 -0.575533 -0.554353 -0.547548 -0.530119 -0.505589 -0.494685 -0.473343 -0.453595 -0.430826 -0.416383 -0.401614 -0.392934 -0.391671 -0.378993 -0.374786 -0.366621 -0.363184 -0.355021 -0.352285 -0.345945 -0.340313 -0.331749 -0.324897 -0.323940 -0.322943 -0.313766 -0.303170 -0.301153 -0.299720 -0.282157 -0.266304 -0.209895 -0.208285 -0.200631 -0.198848 -0.139195 -0.022055 -0.008942 0.035094 0.037122 0.079178 0.087647 0.088627 0.098568 0.101556 0.107652 0.110685 0.112710 0.123053 0.129536 0.133809 0.139068 0.139829 0.149954 0.161881 0.163738 0.166314 0.170868 0.172212 0.174660 0.183383 0.187796 0.190449 0.195797 0.203447 0.205807 0.207596 0.212708 0.224059 0.243845 0.246327 0.253749 0.254166 0.256569 0.260860 0.275511 0.282412 0.283187 0.288978 0.294145 0.305183 0.310861 0.312956 0.327436 0.333340 0.334065 0.343138 0.348675 0.354438 0.367323 0.368716 0.370697 0.387433 0.395954 0.398463 0.410580 0.415250 0.432794 0.433751 0.435720 0.443476 0.449910 0.455883 0.466540 0.477773 0.478719 0.502513 0.515307 0.528453 0.535048 0.538195 0.567878 0.583659 0.593202 0.623402 0.644349 0.647153 0.652848 0.676820 0.684303 0.692346 0.741634 0.759488 0.799341 0.815363 0.826951 0.849947 0.867460 0.883320 0.887095 0.894543 0.909879 0.918813 0.939624 0.960728 0.970252 0.982881 1.000978 1.014797 1.027528 1.032542 1.046775 1.063066 1.078458 1.081716 1.087234 1.092169 1.100470 1.108333 1.111864 1.121485 1.131573 1.134381 1.160054 1.196239 1.212533 1.225947 1.257153 1.269755 1.356035 1.395480 1.407985 1.454302 1.462557 1.506904 1.593891 1.725719 22.310163 22.408340 22.521000 22.528156 22.537143 22.593840 22.599616 22.623406 22.628031 22.648465 22.652964 22.751952 22.806554 31.478370 31.525509 31.582575 41.568131 29.117920 22.045218 22.046518 22.047010 15.960446 15.957093 15.957175 15.959246 15.959248 15.959662 15.954672 15.954824 15.957181 15.957443 15.954466 15.957169 15.954107 2.320125 1.822250 2.173371 1.933144 1.562991 1.396066 1.544608 1.538572 1.593635 1.611535 1.570952 1.379344 1.524642 1.454487 1.561117 1.498252 1.496341 1.177334 1.377105 1.251392 1.343836 1.108093 1.116117 1.119031 1.222624 1.235203 1.240185 1.368452 1.251506 1.297260 1.260804 1.833086 1.548378 1.226283 1.176114 1.215770 1.148912 1.157742 1.167424 1.139262 1.411782 1.432071 1.170518 1.811587 2.013177 2.151605 1.684134 1.356490 1.844368 2.026461 1.374423 1.191008 1.299505 1.068084 1.498062 1.102706 1.128991 1.099956 1.233852 1.415020 1.556111 1.677086 1.447045 1.323342 1.262183 1.019110 0.953590 0.826176 1.391258 1.071674 1.030772 1.221158 1.490559 1.329233 1.431604 1.356291 1.236925 1.311032 1.702949 1.239264 1.343391 1.247447 1.314786 1.092155 1.576220 1.667563 1.382803 1.262183 1.467955 1.378636 1.311777 1.382871 1.551672 1.721559 1.582634 1.841744 2.100676 1.783142 1.512594 1.623661 1.634495 1.693159 2.466008 2.019366 1.914650 2.283487 2.283378 2.421968 2.048063 1.875818 2.469036 1.754838 1.696102 2.144436 2.054872 1.786219 1.851034 2.374455 2.969273 2.034247 1.877105 2.431259 2.165041 2.097918 2.371241 2.345504 2.209110 3.123622 2.524726 2.292673 1.868796 2.184379 2.390745 2.492553 2.673423 2.875755 2.740160 2.575373 2.578995 2.947337 2.976839 2.963193 2.690621 2.963457 2.874669 2.893175 2.888741 3.027871 2.898924 2.909447 2.675264 2.800862 2.559265 2.913283 2.591008 2.616455 2.676949 2.586739 2.774349 2.675248 2.595969 2.641913 2.546606 2.652531 2.682395 2.819093 2.816805 2.724416 2.766229 2.827365 2.843253 3.045541 3.265087 3.613845 2.821126 3.385611 4.203948 4.939317 57.410062 57.395180 57.406885 57.408893 57.408943 57.408515 57.408047 57.381591 57.379473 57.382995 57.390870 57.398954 57.383648 80.072470 80.073472 80.069817 105.846465 7.426752349461D+02 PT4761.400S 2018-04-22T23:37:18.000+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 O N 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 H H H H H -0.265412 -0.162992 -0.501585 -0.400435 0.482372 -0.378773 -0.417956 -0.355521 -0.383241 -0.678570 -0.679711 0.481707 -0.513336 -0.370697 0.276410 -0.359651 -0.672793 0.216140 0.218286 0.218976 0.219554 0.232645 0.225257 0.224549 0.239153 0.206475 0.217590 0.250634 0.218162 0.217714 0.302300 0.285233 0.214970 0.255933 0.267659 0.244028 0.202800 0.222125 0.00000 -9.93032 -9.93011 -9.92928 -9.92773 -9.92579 -9.89475 -9.88852 -9.88556 -9.88512 -9.88372 -9.88331 -9.88093 -0.94504 -0.85414 -0.85034 -0.82630 -0.74974 -0.69532 -0.68743 -0.66900 -0.65940 -0.63395 -0.58517 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5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13249 0.85924 0.96913 0.85755 1.29389 1.02296 1.07273 0.45314 0.26062 0.38645 1.15907 0.83121 0.80445 0.72297 0.93404 1.00543 1.15832 0.04702 0.16673 0.33443 1.15908 0.83121 0.81703 0.74148 0.96173 1.00675 1.16354 0.16151 0.20420 0.44268 1.15912 0.83126 0.81730 0.70868 0.94354 1.00701 1.16777 0.12025 0.22159 0.44693 1.17439 0.81412 0.76439 0.30818 0.83253 0.91541 0.82463 -0.10443 -0.13808 0.13855 1.17432 0.81429 0.73297 0.63384 0.87493 0.86229 0.89444 0.15303 0.10594 0.15077 1.17432 0.81429 0.73303 0.63469 0.92532 0.81620 0.89010 0.19097 0.06872 0.14917 1.17430 0.81412 0.74498 0.52448 0.91837 0.89133 0.82684 0.07227 0.13478 0.25454 1.17431 0.81406 0.74416 0.54792 0.91335 0.90053 0.82075 0.03701 0.15371 0.25956 1.17426 0.81436 0.72673 0.67900 0.91943 0.88554 0.89825 0.22646 0.16192 0.17910 1.17426 0.81436 0.72670 0.67924 0.92683 0.87819 0.89868 0.24105 0.14578 0.17938 1.17434 0.81414 0.75993 0.30401 0.79997 0.92853 0.85636 -0.09593 -0.16054 0.12805 1.17433 0.81407 0.74326 0.56671 0.91962 0.89269 0.81563 0.16621 0.15945 0.24992 1.17435 0.81402 0.74838 0.57299 0.93509 0.89889 0.79154 0.06894 0.14798 0.22373 1.17448 0.81445 0.79119 0.12070 0.84851 0.84651 0.79828 0.10355 0.06866 0.14520 1.17431 0.81434 0.73207 0.61678 0.80835 0.92081 0.90398 0.06409 0.18255 0.11682 1.17427 0.81439 0.72789 0.67100 0.90783 0.91295 0.88138 0.19876 0.20677 0.15738 0.51605 0.26457 0.51672 0.26482 0.51580 0.26042 0.51679 0.26660 0.51884 0.25704 0.51837 0.25715 0.51028 0.27292 0.51070 0.25094 0.50928 0.28112 0.51037 0.27569 0.51049 0.24735 0.50920 0.28010 0.51705 0.27698 0.50610 0.19227 0.50124 0.21865 0.51527 0.27539 0.50653 0.23159 0.49991 0.22382 0.50898 0.25465 0.51089 0.29127 0.50912 0.27500 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 O N 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 H H H H H -0.308218 -0.163667 -0.489217 -0.423433 0.470310 -0.396826 -0.396823 -0.356028 -0.365363 -0.665042 -0.664488 0.491129 -0.501897 -0.375911 0.288467 -0.334102 -0.652597 0.219384 0.218458 0.223784 0.216613 0.224118 0.224482 0.216800 0.238360 0.209603 0.213943 0.242165 0.210705 0.205963 0.301638 0.280109 0.209343 0.261879 0.276269 0.236377 0.197840 0.215873 0.00000 3.77667357e-01 1.27257075e+00 6.65557885e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9599 3.2346 1.6917 3.7743 -74.0360 -98.2688 -107.7541 -12.8381 -5.2637 4.0665 19.3169 -4.9158 -14.4011 -12.8381 -5.2637 4.0665 -50.6885 31.6659 22.8116 -5.0924 37.5735 19.5263 -1.1533 6.9219 14.1558 7.1369 -7723.2529 -1046.3734 -324.1858 -123.7664 48.0208 -60.5495 -27.8963 46.4996 -55.9371 -1567.7514 -1520.9691 -229.2618 24.6447 -7.1820 -14.3887 0 -746.4908119 6.709E-9 5.366E-6 14.3616698,-3.6548098,-10.70686,-9.5447992,-3.9134288,3.0233414 C01 [X(C13H21N3O1)] 0.3776674 1.2725708 0.6655579 @ -0.000001225 -0.000007156 -0.000000315 -0.000009015 0.000004889 -0.000001224 -0.000024760 0.000003669 -0.000000824 0.000013389 -0.000000238 -0.000004412 0.000004190 0.000004608 -0.000000812 -0.000006860 -0.000015442 -0.000003561 0.000001148 0.000014578 0.000009226 -0.000001197 0.000000394 -0.000000750 -0.000008263 -0.000004230 0.000001871 0.000001265 0.000002761 0.000000162 0.000003380 -0.000001001 -0.000000842 0.000020675 -0.000009856 -0.000004163 -0.000005406 0.000006287 -0.000001358 0.000008158 -0.000003095 0.000006564 0.000002555 0.000007321 0.000001140 -0.000002505 -0.000006865 0.000008319 0.000000524 0.000009040 -0.000002998 0.000000762 0.000004721 -0.000004634 0.000004013 0.000004217 0.000005055 -0.000000726 -0.000003575 0.000000443 0.000001500 -0.000001886 -0.000002422 0.000002917 0.000000132 -0.000005059 0.000002203 0.000000077 0.000003551 -0.000001824 0.000000686 -0.000002857 0.000000411 0.000001058 -0.000004664 -0.000001695 -0.000000210 -0.000005807 -0.000001284 0.000001937 0.000002640 0.000002112 0.000000566 0.000003462 0.000000459 0.000003262 0.000006467 0.000001127 -0.000000997 -0.000006135 -0.000002391 0.000001255 -0.000000627 0.000003690 0.000000009 -0.000000712 0.000000417 -0.000001308 -0.000003318 0.000000071 -0.000002834 0.000002032 -0.000006430 -0.000005332 0.000001138 -0.000002426 -0.000000620 0.000002378 0.000000441 -0.000004381 -0.000000096 0.000000597 -0.000002442 0.000003139 214.15859999999992 AuxInfo=1/0/N:17,10,11,16,6,7,13,14,8,9,12,5,15,4,3,2,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:38O1NNNC3CCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s5;s6;s7;s3;s8s12;s9s12;s1s3s4;s4;s16;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s3;s16;s16;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000295340 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H21N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.15859999999992 0 1 AuxInfo=1/0/N:17,10,11,16,6,7,13,14,8,9,12,5,15,4,3,2,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:38O1NNNC3CCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s5;s6;s7;s3;s8s12;s9s12;s1s3s4;s4;s16;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s3;s16;s16;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32093.inp" -scrdir="/scratch/" chk=000295340-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 000295340 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 16 14 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 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 (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| 0.000195 0.000049 0.067944 0.027942 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.585307e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1161.6904445083 212 492 212 64 64 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 38 38 38 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 0 214.15859999999992 AuxInfo=1/0/N:17,10,11,16,6,7,13,14,8,9,12,5,15,4,3,2,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:38O1NNNC3CCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s5;s6;s7;s3;s8s12;s9s12;s1s3s4;s4;s16;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s3;s16;s16;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.696407 0.000000 2.363440 5.721726 0.000000 2.340671 7.997306 2.343672 0.000000 5.388647 1.407479 4.314379 6.594133 0.000000 7.891806 1.472809 6.597952 8.933804 2.512769 0.000000 7.151754 1.473569 6.622704 8.771891 2.512447 2.514309 0.000000 5.395824 2.477808 3.744132 6.086772 1.430328 2.929189 3.830402 0.000000 4.276315 2.479656 3.784583 5.852019 1.430422 3.831707 2.931238 2.433359 0.000000 8.526309 2.533261 7.102833 9.417850 3.353109 1.549023 3.415121 3.482772 4.660163 0.000000 7.439534 2.533015 7.140987 9.181558 3.353088 3.417136 1.548589 4.660367 3.484510 4.645410 0.000000 2.995327 4.295431 1.428014 3.723769 2.887957 5.219937 5.214398 2.464627 2.451540 5.795246 5.789479 0.000000 4.394304 3.763129 2.438397 4.755522 2.471385 4.335024 4.982395 1.406720 2.798999 4.801292 5.703260 1.418224 0.000000 2.923014 3.773584 2.512801 4.457962 2.485202 4.996755 4.337263 2.822740 1.407233 5.716969 4.800752 1.418549 2.433511 0.000000 1.270636 6.713822 1.401330 1.401746 5.325761 7.741580 7.413271 4.996440 4.485040 8.293307 7.813243 2.541641 3.779045 3.081356 0.000000 2.848973 9.212388 3.724881 1.470007 7.828095 10.239108 9.855912 7.452534 6.929820 10.757057 10.176986 5.025302 6.162039 5.523873 2.503362 0.000000 3.843695 10.055830 4.631115 2.515027 8.683004 11.044657 10.716457 8.279766 7.807397 11.699794 10.862423 5.915160 6.988331 6.428600 3.527111 1.543974 0.000000 7.825387 2.118588 6.319242 8.648936 2.683232 1.106957 3.362801 2.652158 4.057670 2.190418 3.999083 5.020647 3.977781 5.034082 7.540528 9.999560 10.699941 0.000000 8.706020 2.097183 7.547541 9.866837 3.360187 1.106897 2.561254 3.951009 4.532401 2.179270 3.137383 6.152990 5.344053 5.794439 8.640486 11.137742 11.892202 1.767276 0.000000 6.627431 2.118251 6.355943 8.383587 2.680303 3.360820 1.106592 4.053862 2.652042 3.994311 2.189802 5.008400 5.013364 3.972976 7.006711 9.384059 10.337281 4.205565 3.585739 0.000000 8.169936 2.098249 7.564095 9.746527 3.359833 2.561033 1.107040 4.530425 3.952773 3.134404 2.179777 6.148292 5.781902 5.346799 8.402634 10.855256 11.759210 3.586771 2.332498 1.767219 0.000000 6.418085 2.738530 4.589315 6.900368 2.199187 2.596245 4.203887 1.093537 3.439757 2.935036 5.089941 3.437835 2.151091 3.915541 5.915202 8.312956 9.108484 2.099725 3.641610 4.610102 4.696014 0.000000 4.669462 2.735233 4.652733 6.530976 2.195586 4.200170 2.592827 3.437726 1.093880 5.084983 2.930638 3.424074 3.892202 2.143744 5.132044 7.462741 8.326354 4.609329 4.692548 2.096432 3.638347 4.368056 0.000000 8.854124 2.814462 7.647925 9.921271 3.785973 2.197637 3.240411 4.201757 4.906207 1.105161 4.590318 6.317926 5.491305 6.049761 8.744161 11.201401 12.220338 3.109762 2.530529 3.675021 2.689517 3.848061 5.137642 0.000000 7.954305 2.816769 6.402694 8.674482 3.173283 2.201506 3.896290 2.981068 4.442619 1.103987 5.220517 5.186014 4.139012 5.292804 7.622797 10.033945 11.032622 2.569394 3.104673 4.261531 3.824551 2.412982 5.037431 1.784314 0.000000 9.480137 3.479636 7.916639 10.233747 4.309515 2.199009 4.338654 4.250702 5.672981 1.106518 5.421589 6.655278 5.536120 6.694092 9.167387 11.611469 12.510446 2.518976 2.522169 5.018789 3.942104 3.488107 6.125204 1.790888 1.793119 0.000000 8.184256 2.817378 7.678283 9.781521 3.790856 3.246758 2.198335 4.911873 4.207450 4.594604 1.105343 6.320967 6.045504 5.498862 8.452343 10.836351 11.440097 3.684781 2.695825 3.109890 2.530712 5.148222 3.846203 4.664607 5.311376 5.181938 0.000000 6.607589 2.813690 6.449671 8.383448 3.170899 3.895426 2.200314 4.440835 2.981470 5.218347 1.103750 5.177620 5.275485 4.135928 7.025886 9.322866 9.927860 4.263563 3.824775 2.568811 3.104395 5.039153 2.408843 5.304864 5.629371 6.040589 1.784815 0.000000 8.010063 3.479380 7.962041 9.904931 4.307289 4.341783 2.198246 5.671292 4.248622 5.422058 1.106446 6.643242 6.676082 5.527346 8.516365 10.809918 11.512146 5.024459 3.947726 2.516574 2.524148 6.129299 3.480015 5.178181 6.042366 6.190456 1.790962 1.792364 0.000000 4.913785 4.636735 2.651378 4.743921 3.455363 4.954993 5.948732 2.160967 3.897899 5.262537 6.688320 2.184161 1.099012 3.434791 4.051183 6.207548 6.972793 4.441158 5.985629 6.037840 6.676343 2.450167 4.991197 6.053993 4.499902 5.842025 6.937128 6.285543 7.693031 0.000000 2.202861 4.653812 2.756049 4.181428 3.471745 5.965773 4.970380 3.914428 2.176075 6.702318 5.277468 2.169944 3.422640 1.091690 2.787815 5.008503 5.919540 6.058216 6.694172 4.452709 6.000275 5.007151 2.466975 6.944090 6.300472 7.709820 6.073762 4.514485 5.850121 4.337915 0.000000 3.244716 6.181437 1.021964 2.459752 4.798804 6.870690 7.230976 3.943973 4.525754 7.274975 7.809578 2.074228 2.539231 3.382124 2.080377 3.929423 4.742560 6.475517 7.863713 7.051600 8.118493 4.597774 5.479900 7.913235 6.499924 7.988797 8.255914 7.167361 8.694415 2.303272 3.755570 0.000000 3.667146 9.905463 4.369336 2.115306 8.518238 10.900335 10.573630 8.077477 7.666500 11.290329 11.005954 5.700644 6.761766 6.268364 3.261357 1.108100 2.189514 10.683353 11.843427 10.056227 11.531898 8.892482 8.222342 11.711043 10.496529 12.134338 11.689925 10.201224 11.634802 6.717110 5.788349 4.439432 0.000000 2.334385 8.990248 3.896483 2.065722 7.649773 10.129496 9.480478 7.474381 6.599368 10.684368 9.756411 5.010775 6.289545 5.224938 2.514429 1.103243 2.185504 9.992158 10.983029 8.924943 10.487390 8.418514 6.989618 11.038459 10.016031 11.602883 10.491126 8.892964 10.297966 6.519387 4.528561 4.354611 1.786303 0.000000 3.250557 8.218800 2.512304 1.021012 6.813623 9.014502 9.131947 6.101456 6.265440 9.433677 9.598316 3.936619 4.708296 4.925287 2.112267 2.147380 2.880603 8.635660 9.983883 8.827879 10.073085 6.790268 7.058084 10.018338 8.639697 10.170207 10.119331 8.838548 10.395661 4.461506 4.846912 2.193089 2.504327 2.984764 0.000000 3.618875 9.587847 4.485614 2.787896 8.253950 10.592817 10.204871 7.934532 7.353799 11.374823 10.215131 5.627718 6.719365 6.031538 3.439755 2.188870 1.103897 10.227728 11.376342 9.882400 11.275499 8.786842 7.823888 11.910662 10.792108 12.184507 10.754204 9.234882 10.856264 6.795068 5.508740 4.710901 3.105672 2.520953 3.238279 0.000000 4.596454 10.431552 4.881446 2.814341 9.045286 11.307660 11.214054 8.479384 8.311980 11.923990 11.398869 6.230177 7.136444 6.943474 4.009567 2.206727 1.106704 10.873871 12.184216 10.907167 12.239666 9.212564 8.934262 12.519539 11.218518 12.666423 11.905865 10.484464 12.120132 6.952521 6.579509 4.760767 2.568014 3.114966 2.775381 1.792062 0.000000 4.545485 10.982652 5.632597 3.460959 9.622903 12.025476 11.563441 9.292859 8.666956 12.684614 11.673172 6.890223 8.020625 7.292247 4.431746 2.188501 1.105863 11.719658 12.857215 11.128123 12.612379 10.150923 9.103835 13.162617 12.022374 13.522989 12.291581 10.720129 12.261113 8.042153 6.677365 5.794726 2.517026 2.537715 3.881047 1.791487 1.787184 0.000000 C13H21N3O 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 0 214.15859999999992 AuxInfo=1/0/N:17,10,11,16,6,7,13,14,8,9,12,5,15,4,3,2,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:38O1NNNC3CCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s5;s5;s6;s7;s3;s8s12;s9s12;s1s3s4;s4;s16;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;s3;s16;s16;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2656368 0.1562671 0.1437905 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= 10440 NPrTT= 52423 LenC2= 8786 LenP2D= 27910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 4.03D-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= 203 203 203 203 203 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -746.084846910629 -746.019312712773 0.065534197856 -746.319377985001 -0.300065272228 -746.391848556277 -0.072470571277 -746.484979846168 -0.093131289890 -746.489853171677 -0.004873325510 -746.490530744306 -0.000677572629 -746.490636840500 -0.000106096193 -746.490648317817 -0.000011477318 -746.490806219144 -0.000157901327 -746.490806048795 0.000000170349 -746.490806543158 -0.000000494363 -746.490806609732 -0.000000066574 -746.490806637414 -0.000000027682 -746.490806639705 -0.000000002291 -746.490806639819 -0.000000000113 -746.490806639831 -0.000000000012 -746.490806639858 -0.000000000027 -746.490806640 18 7.426752911124e+02 -4.061111152035e+03 1.410254609775e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882381. IVT= 156358 IEndB= 156358 NGot= 939524096 MDV= 684473408 LenX= 684473408 LenY= 684428023 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737185. 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 5.35D+02 1.85D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 1.54D+02 3.01D+00. 114 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 4.45D-01 7.13D-02. 114 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 2.06D-04 9.24D-04. 60 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 2.20D-08 1.28D-05. 6 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 2.11D-12 1.16D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 6.67D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 524 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.882 -4.240 160.195 -2.720 -10.841 104.050 442.188 -11.651 313.373 -10.982 -43.699 166.366 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2258.400S 2018-04-22T23:46:51.000+02:00 -18.71535 -14.02556 -14.01361 -14.00396 -10.01610 -9.93032 -9.93011 -9.92929 -9.92773 -9.92579 -9.89476 -9.88852 -9.88556 -9.88511 -9.88372 -9.88331 -9.88093 -0.94504 -0.85415 -0.85034 -0.82630 -0.74975 -0.69531 -0.68743 -0.66900 -0.65940 -0.63395 -0.58518 -0.57553 -0.55435 -0.54755 -0.53012 -0.50559 -0.49469 -0.47335 -0.45360 -0.43083 -0.41638 -0.40162 -0.39293 -0.39167 -0.37899 -0.37478 -0.36662 -0.36319 -0.35502 -0.35228 -0.34594 -0.34031 -0.33175 -0.32490 -0.32394 -0.32294 -0.31377 -0.30317 -0.30115 -0.29972 -0.28216 -0.26631 -0.20989 -0.20829 -0.20063 -0.19885 -0.13921 -0.02206 -0.00894 0.03509 0.03712 0.07918 0.08765 0.08859 0.09856 0.10151 0.10763 0.11068 0.11271 0.12304 0.12953 0.13382 0.13905 0.13982 0.14996 0.16189 0.16374 0.16633 0.17088 0.17221 0.17466 0.18339 0.18780 0.19045 0.19580 0.20345 0.20580 0.20759 0.21271 0.22407 0.24385 0.24632 0.25372 0.25416 0.25656 0.26083 0.27556 0.28244 0.28318 0.28900 0.29415 0.30518 0.31086 0.31297 0.32746 0.33333 0.33411 0.34316 0.34870 0.35448 0.36729 0.36870 0.37070 0.38743 0.39594 0.39845 0.41055 0.41524 0.43273 0.43369 0.43570 0.44346 0.44986 0.45585 0.46653 0.47779 0.47872 0.50252 0.51530 0.52843 0.53503 0.53821 0.56790 0.58366 0.59320 0.62336 0.64437 0.64714 0.65284 0.67682 0.68430 0.69233 0.74163 0.75945 0.79934 0.81538 0.82696 0.84996 0.86746 0.88332 0.88710 0.89453 0.90986 0.91881 0.93962 0.96072 0.97023 0.98289 1.00098 1.01481 1.02754 1.03254 1.04676 1.06307 1.07845 1.08173 1.08724 1.09218 1.10047 1.10833 1.11186 1.12150 1.13160 1.13439 1.16005 1.19630 1.21260 1.22594 1.25713 1.26975 1.35603 1.39549 1.40798 1.45426 1.46253 1.50685 1.59381 1.72570 22.31016 22.40834 22.52100 22.52817 22.53715 22.59384 22.59961 22.62341 22.62805 22.64847 22.65296 22.75195 22.80655 31.47837 31.52550 31.58255 41.56813 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 O N 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 H H H H H -0.308287 -0.163559 -0.489275 -0.423463 0.470547 -0.397144 -0.396893 -0.356272 -0.365373 -0.664896 -0.664391 0.491284 -0.501847 -0.376087 0.288600 -0.334132 -0.652485 0.219435 0.218524 0.223778 0.216624 0.224150 0.224497 0.216791 0.238331 0.209583 0.213930 0.242151 0.210678 0.205980 0.301622 0.280110 0.209342 0.261888 0.276261 0.236346 0.197804 0.215849 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N C C C C C C C C C C C C C -0.308287 -0.163559 -0.209165 -0.147202 0.470547 0.040815 0.043509 -0.132122 -0.140876 -0.000191 0.002367 0.491284 -0.295867 -0.074465 0.288600 0.137097 -0.002486 0.00000 -3.74535626e-01 -1.35613467e+00 4.75446270e-01 2.89882296e+02 -4.24030200e+00 1.60195198e+02 -2.72035304e+00 -1.08413764e+01 1.04050201e+02 -8.0540 -2.9131 -0.0002 0.0005 0.0008 8.1546 24.5357 28.6981 50.8377 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4973 28.6835 50.6888 57.9265 65.3652 73.6635 94.9977 104.7190 112.8103 150.2554 192.7802 203.1360 211.6634 239.3820 255.4037 298.3793 320.4519 326.8998 355.3220 363.7537 403.1548 417.5678 421.7548 450.2260 510.5691 535.1958 536.6090 570.6635 629.9651 680.6939 696.7124 710.1261 717.3850 782.5664 783.7789 788.6930 802.8487 823.2086 825.1654 889.7341 903.9873 909.1472 919.6791 970.4526 976.1489 995.7308 1014.3494 1070.9019 1077.1148 1078.1651 1094.1029 1127.6703 1134.2849 1135.6919 1159.8034 1201.4752 1208.2243 1214.9807 1261.6287 1272.5623 1287.0396 1290.6433 1320.1843 1342.0746 1352.5971 1357.2002 1368.2972 1382.4094 1384.6859 1386.7503 1397.7368 1428.6597 1462.6331 1464.2044 1466.9667 1470.5469 1474.2721 1478.9121 1481.0455 1484.2388 1490.0681 1502.7775 1508.7444 1524.3116 1580.4848 1636.7681 1643.2406 2977.3005 2978.9545 2979.9403 2980.5158 2984.7344 2985.8341 3028.2219 3034.7121 3061.5518 3075.3588 3075.6259 3081.3210 3088.6565 3091.5699 3094.7673 3097.3886 3153.7327 3160.6687 3188.7391 3525.2820 3546.3176 3.3086 3.2806 3.9742 3.1277 4.2611 3.2843 3.7789 3.2126 2.6338 3.2510 1.3448 1.1681 1.1826 3.0294 1.8930 1.8829 3.0054 2.0911 2.8913 4.3918 2.9629 3.8398 2.8858 2.6043 2.4853 2.7996 2.9313 1.2184 6.6814 3.7561 10.5838 3.2236 3.5788 1.2446 1.1349 1.4199 1.4120 2.0880 2.3492 2.2853 2.3398 1.4102 2.1174 1.3081 3.9772 2.9527 2.9394 2.1170 1.8371 2.3581 1.6426 2.0617 1.9553 1.5994 1.9534 1.1882 2.4032 1.8318 1.5621 1.7965 1.1723 1.2323 1.4560 1.2864 1.3508 1.4281 2.8826 1.2159 1.2265 1.2231 2.1969 3.5165 1.1791 1.0541 1.0450 1.0561 1.0601 1.1376 1.0484 1.3617 1.0837 1.2044 2.4173 2.5086 5.0712 4.1677 6.4794 1.0369 1.0539 1.0409 1.0375 1.0666 1.0598 1.1028 1.1019 1.0973 1.0995 1.0993 1.0962 1.1009 1.1005 1.1013 1.0894 1.0886 1.0921 1.0947 1.0761 1.0768 0.0012 0.0016 0.0060 0.0062 0.0107 0.0105 0.0201 0.0208 0.0197 0.0432 0.0294 0.0284 0.0312 0.1023 0.0728 0.0988 0.1818 0.1317 0.2151 0.3424 0.2837 0.3945 0.3024 0.3110 0.3817 0.4725 0.4973 0.2338 1.5623 1.0254 3.0269 0.9578 1.0851 0.4491 0.4108 0.5204 0.5362 0.8337 0.9424 1.0659 1.1266 0.6867 1.0552 0.7258 2.2328 1.7248 1.7819 1.4305 1.2558 1.6150 1.1585 1.5447 1.4822 1.2154 1.5482 1.0106 2.0670 1.5932 1.4650 1.7141 1.1441 1.2095 1.4951 1.3652 1.4561 1.5498 3.1797 1.3690 1.3855 1.3858 2.5287 4.2288 1.4862 1.3315 1.3250 1.3456 1.3576 1.4659 1.3550 1.7674 1.4177 1.6025 3.2419 3.4342 7.4635 6.5785 10.3083 5.4153 5.5105 5.4460 5.4301 5.5985 5.5666 5.9584 5.9790 6.0596 6.1270 6.1267 6.1320 6.1879 6.1973 6.2143 6.1576 6.3795 6.4277 6.5583 7.8791 7.9787 1.5853 1.1848 8.5662 0.4439 2.8197 0.5990 3.3835 1.8823 2.7815 0.1423 0.2474 2.6446 1.5969 0.3087 0.3479 7.7712 0.5539 15.5780 16.8610 2.6035 1.9658 15.7018 14.0027 2.8816 32.3453 8.3883 6.1517 156.7369 2.8638 2.2783 9.5973 5.1838 0.0844 19.4288 5.3937 36.4288 11.1025 39.5733 21.0614 0.1216 12.8971 3.5545 4.1690 4.5504 0.5974 1.0039 36.8758 14.6407 24.0003 11.7077 18.4569 6.9952 0.2856 0.4707 39.6141 85.7164 53.5922 381.2860 120.6151 6.8264 78.8646 5.3466 74.3489 35.1439 102.8341 3.3141 61.8008 9.5701 40.7782 22.1379 25.6097 6.3793 90.8753 2.9717 11.4231 17.8288 0.5821 28.6767 1.7493 67.9273 34.6245 1.5913 709.2499 511.5519 56.6403 139.7408 27.9250 34.8323 72.8802 21.0163 28.5298 96.9616 38.2239 7.0957 23.5977 18.1926 29.1730 69.7880 36.5454 32.0174 64.9693 37.6833 28.0885 21.4796 19.9243 8.3242 6.7600 16.6913 8 7 7 7 6 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