Gaussian 09 GINC-KIMIK2097 CBGUSER 000155956 EM64L-G09RevD.01 30-Aug-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 176.13049999999993 1 1 AuxInfo=1/0/N:14,9,12,11,5,6,13,10,7,4,8,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,11.3,14.1/rA:29O1NNCCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s4;s1s2s6;s2;s3s7;s7;s11;s3s12;s3;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1411.inp" -scrdir="/scratch/" chk=000155956.chk nprocshared=8 mem=21GB #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 000155956 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 16 14 14 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 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 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 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 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 10 11 11 12 12 13 14 14 14 8 4 8 9 10 13 14 5 7 15 6 16 17 8 18 19 10 11 20 21 22 23 12 24 13 25 26 27 28 29 1.2222 1.4548 1.3944 1.4497 1.34 1.34 1.4602 1.5283 1.5149 1.0974 1.526 1.0982 1.0946 1.5099 1.0943 1.0928 1.3854 1.3895 1.0932 1.0928 1.0931 1.0822 1.3917 1.0864 1.3876 1.0847 1.0833 1.0937 1.0932 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 10 10 13 2 2 2 5 5 7 4 4 4 6 6 16 5 5 5 8 8 18 4 4 10 1 1 2 2 2 2 20 20 21 3 3 7 7 7 12 11 11 13 3 3 12 3 3 3 27 27 28 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 8 9 9 13 14 14 5 7 15 7 15 15 6 16 17 16 17 17 8 18 19 18 19 19 10 11 11 2 6 6 20 21 22 21 22 22 7 23 23 12 24 24 13 25 25 12 26 26 27 28 29 28 29 29 113.2286 121.8729 124.8983 122.3622 118.8479 118.7899 102.6752 114.5678 107.5501 112.7738 109.8475 109.1477 104.6989 109.1409 114.475 108.406 112.525 107.439 103.5556 111.6193 111.7252 108.9138 110.9142 109.9372 120.3927 120.5087 119.0986 128.1846 124.5341 107.2488 108.7214 109.397 110.318 109.6951 109.3623 109.333 119.9293 116.0097 124.0609 119.7362 120.8003 119.4634 118.7959 120.6022 120.6019 120.0778 117.7299 122.1914 109.165 107.6408 110.0899 110.7003 108.7841 110.4472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 4 4 9 9 4 4 4 8 8 8 13 13 14 14 10 10 14 14 10 10 10 13 13 13 2 2 2 7 7 7 15 15 15 2 2 5 5 15 15 4 4 4 16 16 16 17 17 17 5 5 18 18 19 19 4 4 11 11 4 4 10 10 7 7 24 24 11 11 25 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 7 15 5 7 15 1 6 1 6 20 21 22 20 21 22 7 23 7 23 12 26 12 26 27 28 29 27 28 29 6 16 17 6 16 17 6 16 17 10 11 10 11 10 11 8 18 19 8 18 19 8 18 19 1 2 1 2 1 2 3 23 3 23 12 24 12 24 13 25 13 25 3 26 3 26 -17.0989 105.5217 -132.9552 162.7455 -74.6339 46.8892 -178.736 -0.7568 1.4252 179.4044 -59.6387 60.1353 -179.5575 120.187 -120.0391 0.2682 -0.0124 -179.9268 -179.9625 0.123 0.0013 -179.6664 179.9514 0.2837 -37.6554 82.5571 -157.0025 142.3927 -97.3948 23.0456 27.5677 -88.3183 151.2482 -96.2537 147.8602 27.4267 141.7582 25.8722 -94.5614 -28.8252 151.2187 88.1489 -91.8072 -149.4693 30.5746 -28.2855 88.7293 -147.7145 88.1096 -154.8757 -31.3195 -153.2088 -36.1941 87.3621 -163.5592 18.3689 77.5436 -100.5283 -43.5754 138.3527 -179.9424 -0.0352 0.0143 179.9216 179.9511 0.0513 -0.0056 -179.9054 -0.0052 179.9466 179.896 -0.1522 0.0075 179.6599 -179.9443 -0.2919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 174 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 6210 LenP2D= 21323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.22D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00532 0.00797 0.00899 0.01013 0.01119 0.01571 0.01858 0.02195 0.02217 0.02229 0.02239 0.02268 0.02353 0.02393 0.02457 0.03413 0.04058 0.05060 0.05282 0.05631 0.06163 0.06528 0.06842 0.07307 0.07583 0.07612 0.07785 0.07939 0.08378 0.10763 0.14093 0.15645 0.15960 0.16000 0.16000 0.16000 0.16001 0.16007 0.16082 0.16175 0.16821 0.19984 0.21846 0.22908 0.23149 0.23739 0.23818 0.24934 0.25003 0.25337 0.27525 0.29059 0.30835 0.31083 0.33892 0.33956 0.34268 0.34335 0.34398 0.34420 0.34444 0.34455 0.34502 0.34510 0.34646 0.35244 0.35431 0.35604 0.35760 0.36360 0.37673 0.39064 0.43734 0.44457 0.44839 0.47481 0.48772 0.55354 0.56285 0.90633 RFO step: Lambda=-1.24359997D-07. 1 2 3 0.00195098 0.00000169 0.00000000 0.00000118 0.00000085 0.00000085 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.37133 2.76946 2.66346 2.77321 2.60118 2.59728 2.83177 2.98131 2.89868 2.09366 2.92249 2.08359 2.08314 2.90340 2.09017 2.08075 2.65904 2.68342 2.08891 2.09281 2.08390 2.06551 2.66631 2.07007 2.65194 2.06423 2.06288 2.07885 2.08283 2.07772 1.98708 2.15182 2.14165 2.11218 2.07778 2.09284 1.80273 1.96599 1.93613 1.95516 1.92424 1.87992 1.82304 1.88861 1.96228 1.92367 1.98124 1.88319 1.82829 1.97489 1.97539 1.90682 1.91160 1.86604 2.10397 2.12205 2.05684 2.17198 2.23333 1.87769 1.93773 1.95856 1.87478 1.89366 1.89969 1.89831 2.11851 2.04599 2.11868 2.09643 2.09359 2.09316 2.08819 2.11952 2.07548 2.09417 2.04428 2.14473 1.91107 1.91146 1.91202 1.91445 1.90210 1.91268 -0.27701 1.83594 -2.33838 2.78839 -1.38184 0.72702 -3.10113 0.02151 0.11615 -3.04439 -1.01844 1.10407 -3.09357 2.04032 -2.12035 -0.03481 -0.00629 3.13227 -3.11820 0.02036 -0.00112 -3.13867 3.11054 -0.02701 -0.66994 1.42991 -2.75501 2.50100 -1.68233 0.41594 0.41241 -1.63693 2.56817 -1.70787 2.52597 0.44788 2.48205 0.43271 -1.64538 -0.30787 2.86152 1.71562 -1.39817 -2.44860 0.72079 -0.40489 1.67051 -2.48636 1.62018 -2.58761 -0.46129 -2.54835 -0.47294 1.65337 -2.91073 0.25068 1.25170 -1.87008 -0.78686 2.37455 -3.10392 0.04083 0.01089 -3.12754 3.10615 -0.03612 -0.00836 3.13255 0.00139 -3.13984 -3.13952 0.00242 0.00349 3.14080 -3.13845 -0.00114 -0.00003 0.00002 0.00001 -0.00002 0.00008 -0.00002 -0.00002 -0.00005 -0.00005 0.00002 0.00004 -0.00001 0.00002 0.00007 0.00000 -0.00002 -0.00004 0.00004 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00022 0.00002 0.00001 0.00002 -0.00001 -0.00014 -0.00010 -0.00014 -0.00010 0.00007 0.00025 0.00000 0.00001 0.00003 -0.00007 -0.00003 -0.00005 -0.00006 0.00002 -0.00001 -0.00006 -0.00004 0.00010 -0.00002 0.00006 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00005 -0.00025 0.00017 0.00007 0.00001 -0.00008 0.00007 0.00016 -0.00023 -0.00001 0.00003 -0.00003 -0.00002 0.00022 0.00024 -0.00006 -0.00016 -0.00019 -0.00004 -0.00011 -0.00013 0.00000 -0.00001 0.00027 0.00008 -0.00016 0.00008 0.00021 -0.00016 -0.00003 -0.00001 -0.00003 0.00010 -0.00007 0.00002 -0.00001 -0.00008 0.00000 0.00008 -0.00002 0.00005 -0.00003 -0.00008 -0.00006 0.00014 0.00003 0.00017 -0.00021 0.00007 0.00009 0.00009 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0.00007 0.00009 -0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00014 0.00014 -0.00008 -0.00023 0.00008 -0.00006 0.00012 0.00017 -0.00004 0.00000 0.00005 -0.00011 0.00021 -0.00010 0.00008 -0.00006 -0.00001 0.00001 -0.00012 0.00010 0.00001 0.00009 -0.00010 -0.00004 0.00000 0.00004 0.00001 0.00004 -0.00005 0.00007 -0.00005 -0.00003 -0.00001 0.00003 -0.00004 -0.00005 0.00003 0.00004 0.00090 0.00088 0.00069 -0.00082 -0.00085 -0.00103 -0.00112 -0.00119 0.00059 0.00052 -0.00050 -0.00048 -0.00039 -0.00237 -0.00234 -0.00226 0.00012 -0.00014 0.00022 -0.00004 -0.00002 0.00022 -0.00012 0.00012 0.00049 0.00044 0.00049 0.00060 0.00054 0.00059 -0.00025 -0.00025 -0.00042 0.00005 0.00005 -0.00012 0.00000 0.00000 -0.00017 0.00200 0.00157 0.00195 0.00153 0.00207 0.00165 -0.00038 -0.00063 -0.00052 -0.00038 -0.00063 -0.00052 -0.00030 -0.00056 -0.00044 0.00084 0.00092 0.00119 0.00127 0.00095 0.00103 -0.00054 -0.00027 -0.00014 0.00013 0.00046 0.00031 0.00005 -0.00010 0.00004 -0.00009 0.00019 0.00006 -0.00006 -0.00032 0.00007 -0.00019 -0.00021 0.00004 0.00004 -0.00002 0.00015 -0.00014 -0.00012 -0.00024 -0.00019 0.00010 0.00031 -0.00002 0.00006 0.00022 -0.00006 -0.00006 -0.00013 0.00004 0.00007 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00009 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00012 -0.00039 0.00012 -0.00003 0.00000 0.00003 0.00017 -0.00017 -0.00009 0.00006 0.00012 -0.00007 -0.00002 0.00022 0.00024 -0.00007 -0.00030 -0.00005 -0.00012 -0.00033 -0.00005 -0.00006 0.00011 0.00044 0.00004 -0.00016 0.00013 0.00009 0.00005 -0.00013 0.00007 -0.00009 0.00009 -0.00006 -0.00009 0.00009 -0.00008 0.00009 -0.00002 -0.00006 0.00005 0.00001 -0.00007 -0.00002 0.00009 0.00011 0.00012 -0.00023 0.00006 0.00013 0.00005 -0.00008 -0.00014 -0.00001 0.00125 0.00135 0.00107 -0.00086 -0.00076 -0.00104 -0.00168 -0.00163 0.00044 0.00049 -0.00060 -0.00070 -0.00058 -0.00290 -0.00299 -0.00288 0.00019 0.00032 0.00013 0.00025 0.00006 0.00038 0.00013 0.00044 0.00063 0.00064 0.00073 0.00056 0.00057 0.00066 -0.00040 -0.00041 -0.00064 -0.00033 -0.00035 -0.00057 -0.00036 -0.00037 -0.00060 0.00260 0.00218 0.00274 0.00233 0.00288 0.00246 -0.00047 -0.00079 -0.00050 -0.00025 -0.00058 -0.00028 -0.00058 -0.00090 -0.00061 0.00126 0.00121 0.00176 0.00171 0.00119 0.00114 -0.00070 -0.00084 -0.00031 -0.00044 0.00058 0.00053 0.00017 0.00013 0.00007 -0.00006 0.00011 -0.00002 -0.00019 -0.00052 -0.00006 -0.00040 2.37112 2.76950 2.66349 2.77319 2.60133 2.59714 2.83165 2.98106 2.89849 2.09376 2.92279 2.08357 2.08320 2.90362 2.09011 2.08069 2.65891 2.68346 2.08897 2.09280 2.08389 2.06554 2.66633 2.07007 2.65202 2.06421 2.06289 2.07887 2.08283 2.07774 1.98719 2.15144 2.14177 2.11215 2.07778 2.09287 1.80290 1.96582 1.93603 1.95522 1.92436 1.87985 1.82302 1.88883 1.96252 1.92360 1.98094 1.88314 1.82817 1.97456 1.97535 1.90677 1.91171 1.86649 2.10401 2.12189 2.05697 2.17207 2.23337 1.87756 1.93780 1.95847 1.87486 1.89360 1.89959 1.89839 2.11843 2.04609 2.11867 2.09638 2.09364 2.09317 2.08812 2.11950 2.07557 2.09428 2.04440 2.14449 1.91113 1.91159 1.91207 1.91437 1.90196 1.91267 -0.27576 1.83729 -2.33731 2.78753 -1.38261 0.72598 -3.10281 0.01988 0.11659 -3.04390 -1.01905 1.10338 -3.09416 2.03742 -2.12335 -0.03769 -0.00610 3.13259 -3.11807 0.02061 -0.00106 -3.13829 3.11066 -0.02657 -0.66932 1.43055 -2.75428 2.50156 -1.68176 0.41660 0.41201 -1.63734 2.56753 -1.70821 2.52563 0.44731 2.48169 0.43234 -1.64598 -0.30527 2.86370 1.71836 -1.39585 -2.44572 0.72326 -0.40536 1.66972 -2.48686 1.61993 -2.58818 -0.46157 -2.54893 -0.47385 1.65276 -2.90946 0.25190 1.25345 -1.86837 -0.78567 2.37569 -3.10462 0.04000 0.01058 -3.12798 3.10673 -0.03558 -0.00819 3.13268 0.00146 -3.13991 -3.13941 0.00241 0.00330 3.14027 -3.13851 -0.00154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000016 0.007585 0.001951 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.844303e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 10 11 11 12 12 13 14 14 14 8 4 8 9 10 13 14 5 7 15 6 16 17 8 18 19 10 11 20 21 22 23 12 24 13 25 26 27 28 29 1.2549 1.4655 1.4094 1.4675 1.3765 1.3744 1.4985 1.5776 1.5339 1.1079 1.5465 1.1026 1.1024 1.5364 1.1061 1.1011 1.4071 1.42 1.1054 1.1075 1.1028 1.093 1.411 1.0954 1.4033 1.0923 1.0916 1.1001 1.1022 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 8 10 10 13 2 2 2 5 5 7 4 4 4 6 6 16 5 5 5 8 8 18 4 4 10 1 1 2 2 2 2 20 20 21 3 3 7 7 7 12 11 11 13 3 3 12 3 3 3 27 27 28 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 8 9 9 13 14 14 5 7 15 7 15 15 6 16 17 16 17 17 8 18 19 18 19 19 10 11 11 2 6 6 20 21 22 21 22 22 7 23 23 12 24 24 13 25 25 12 26 26 27 28 29 28 29 29 113.8511 123.2904 122.7073 121.0189 119.0481 119.9111 103.289 112.6432 110.9318 112.0223 110.251 107.7114 104.4525 108.2092 112.4302 110.218 113.5165 107.899 104.7536 113.1528 113.1818 109.253 109.5265 106.9165 120.5488 121.5845 117.8483 124.4454 127.9604 107.584 111.0236 112.2174 107.4167 108.4987 108.8442 108.765 121.3814 117.2267 121.3917 120.1168 119.954 119.9292 119.6444 121.4394 118.9162 119.9873 117.1285 122.8837 109.4965 109.5187 109.5505 109.6901 108.9821 109.5886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 4 4 9 9 4 4 4 8 8 8 13 13 14 14 10 10 14 14 10 10 10 13 13 13 2 2 2 7 7 7 15 15 15 2 2 5 5 15 15 4 4 4 16 16 16 17 17 17 5 5 18 18 19 19 4 4 11 11 4 4 10 10 7 7 24 24 11 11 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 4 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 7 15 5 7 15 1 6 1 6 20 21 22 20 21 22 7 23 7 23 12 26 12 26 27 28 29 27 28 29 6 16 17 6 16 17 6 16 17 10 11 10 11 10 11 8 18 19 8 18 19 8 18 19 1 2 1 2 1 2 3 23 3 23 12 24 12 24 13 25 13 25 3 26 3 -15.8716 105.1919 -133.9791 159.7629 -79.1736 41.6554 -177.6817 1.2327 6.655 -174.4306 -58.3525 63.2586 -177.2486 116.9016 -121.4873 -1.9945 -0.3604 179.4657 -178.6596 1.1666 -0.064 -179.8324 178.2206 -1.5478 -38.385 81.928 -157.8502 143.2966 -96.3904 23.8314 23.6295 -93.789 147.1452 -97.8539 144.7276 25.6619 142.2112 24.7927 -94.2731 -17.6396 163.9531 98.2978 -80.1094 -140.2943 41.2985 -23.1985 95.7133 -142.4581 92.8293 -148.2589 -26.4302 -146.0095 -27.0977 94.7309 -166.7725 14.3631 71.7169 -107.1475 -45.0838 136.0517 -177.8416 2.3395 0.6239 -179.195 177.9694 -2.0693 -0.4793 179.482 0.0799 -179.8998 -179.8814 0.1389 0.1998 179.9543 -179.82 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13049999999993 AuxInfo=1/0/N:14,9,12,11,5,6,13,10,7,4,8,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,11.3,14.1/rA:29O1NNCCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s4;s1s2s6;s2;s3s7;s7;s11;s3s12;s3;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.354791 0.000000 5.600769 4.209477 0.000000 3.563186 1.454762 3.747760 0.000000 3.554617 2.329719 4.525179 1.528263 0.000000 2.421930 2.339390 4.755353 2.418230 1.526017 0.000000 4.486101 2.498788 2.359505 1.514929 2.534364 3.292200 0.000000 1.222162 1.394392 4.791040 2.379234 2.385095 1.509907 3.380239 0.000000 2.988178 1.449682 4.672776 2.538722 3.711567 3.749512 3.261607 2.521687 0.000000 4.364887 2.892131 1.339976 2.517528 3.344613 3.534428 1.385390 3.483208 3.523491 0.000000 5.838446 3.733825 2.730174 2.522471 3.381099 4.449890 1.389468 4.696770 4.329335 2.392109 0.000000 6.837909 4.863545 2.363172 3.799249 4.598387 5.503520 2.405362 5.765470 5.339744 2.753500 1.391708 0.000000 6.710887 5.035021 1.339971 4.264085 5.054958 5.609708 2.749296 5.780715 5.464040 2.348029 2.392200 1.387580 0.000000 6.003421 5.085577 1.460220 4.927191 5.607234 5.499553 3.692269 5.436740 5.441350 2.411618 4.190393 3.694968 2.410893 0.000000 4.279956 2.069620 4.463819 1.097373 2.163009 3.297371 2.142385 3.165257 2.712582 3.357298 2.651144 4.017009 4.747788 5.739756 0.000000 3.896589 2.806702 5.553573 2.154557 1.098156 2.143115 3.406750 2.845595 4.047914 4.361100 4.078332 5.386002 6.000523 6.675980 2.307907 0.000000 4.477768 3.283421 4.420169 2.218097 1.094633 2.192439 2.658731 3.333657 4.639577 3.460186 3.183447 4.252257 4.766348 5.540194 2.786479 1.767673 0.000000 2.859398 2.922045 4.234816 2.919193 2.180962 1.094256 3.301957 2.132684 4.271477 3.179671 4.459941 5.287808 5.171847 4.797366 3.943046 3.036410 2.431580 0.000000 2.699904 3.193648 5.813831 3.335856 2.181203 1.092842 4.332598 2.156893 4.533281 4.618626 5.411981 6.496704 6.648304 6.507193 4.054165 2.344145 2.735047 1.790878 0.000000 3.728684 2.077044 5.396212 2.811342 3.988211 4.310679 3.704673 3.212803 1.093239 4.275119 4.534648 5.644540 5.998076 6.309861 2.541452 4.070661 4.928056 4.994886 4.991896 0.000000 3.720315 2.085181 4.004276 2.825047 4.193792 4.313895 3.011342 3.219403 1.092776 3.059409 3.971920 4.763726 4.759219 4.721244 3.044573 4.708893 4.962854 4.619186 5.232132 1.787336 0.000000 2.611348 2.096866 5.351137 3.443280 4.390277 4.079934 4.192742 2.629672 1.093077 4.223839 5.350135 6.305925 6.283901 5.895843 3.711994 4.685898 5.376031 4.579778 4.727980 1.783919 1.783218 0.000000 3.575826 2.640754 2.058771 2.788282 3.461271 3.182003 2.184007 2.908980 3.271110 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 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 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.13247 0.85920 0.97574 0.83454 1.04970 1.04744 1.30313 0.27810 0.27434 0.42440 1.15916 0.83108 0.81872 0.68568 1.05745 1.06885 0.97263 0.25816 0.23435 0.08388 1.15920 0.83094 0.85093 0.63165 1.03496 1.03404 1.03819 -0.00230 0.06897 0.36144 1.17427 0.81400 0.72870 0.63500 0.83316 0.87650 0.92589 0.02384 0.11418 0.09953 1.17422 0.81419 0.72512 0.62959 0.91733 0.91441 0.86040 0.21150 0.12787 0.10679 1.17418 0.81420 0.72746 0.62512 0.93313 0.87363 0.90989 0.23239 0.10464 0.13899 1.17439 0.81381 0.76761 0.36890 0.95499 0.91260 0.73831 -0.18130 -0.24212 0.19806 1.17450 0.81410 0.79064 0.21633 0.80560 0.82400 0.88318 0.10693 0.11058 0.13375 1.17418 0.81437 0.73541 0.69828 0.97204 0.97118 0.77644 0.19128 0.21846 0.07166 1.17431 0.81393 0.76306 0.52582 0.85659 0.98818 0.77866 0.09974 0.12336 0.17366 1.17439 0.81395 0.76453 0.55371 0.93402 0.97482 0.71350 -0.00594 0.19936 0.18529 1.17436 0.81408 0.76211 0.52513 0.96322 0.93195 0.74019 0.04619 -0.00105 0.19373 1.17434 0.81412 0.77194 0.46586 0.92278 0.91654 0.77488 0.10482 0.06328 0.17605 1.17419 0.81430 0.74233 0.72191 0.99075 0.74047 0.99018 0.17616 0.04426 0.19977 0.51743 0.20694 0.51385 0.20929 0.51562 0.23431 0.51534 0.24298 0.50959 0.19396 0.51397 0.23740 0.51858 0.26793 0.50531 0.20658 0.51010 0.17194 0.51147 0.18997 0.50862 0.20473 0.51102 0.19410 0.50848 0.21743 0.50707 0.20070 0.50904 0.22709 -10.6073 1.0249 -0.0141 10.6567 -57.6061 -63.4144 -74.4399 15.4275 1.6950 1.7238 7.5473 1.7391 -9.2864 15.4275 1.6950 1.7238 -159.0721 3.5752 2.8573 -49.0452 21.7685 -4.9440 16.5754 -1.9590 -0.3237 -10.9462 -2155.8584 -681.9884 -477.9277 128.6544 6.1886 30.3004 19.2559 5.2849 -2.0367 -462.4187 -455.2490 -202.8269 4.1123 4.1681 0.6186 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 0 176.13049999999993 AuxInfo=1/0/N:14,9,12,11,5,6,13,10,7,4,8,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,11.3,14.1/rA:29O1NNCCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s4;s1s2s6;s2;s3s7;s7;s11;s3s12;s3;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358378 0.000000 5.590815 4.213874 0.000000 3.604627 1.465537 3.828705 0.000000 3.660291 2.387398 4.672099 1.577639 0.000000 2.511391 2.378129 4.929621 2.469516 1.546513 0.000000 4.496631 2.496321 2.427309 1.533914 2.580049 3.360388 0.000000 1.254854 1.409442 4.828176 2.409318 2.441817 1.536415 3.393849 0.000000 2.921991 1.467518 4.695452 2.581158 3.785876 3.792174 3.323427 2.524961 0.000000 4.351139 2.844071 1.376487 2.554783 3.491186 3.720592 1.407103 3.508135 3.464777 0.000000 5.878910 3.809689 2.788406 2.578944 3.350654 4.447343 1.420003 4.726835 4.538853 2.421383 0.000000 6.861954 4.936659 2.405508 3.870076 4.595081 5.519307 2.453123 5.792399 5.551535 2.785391 1.410951 0.000000 6.725914 5.087785 1.374423 4.350810 5.133475 5.710006 2.817589 5.821416 5.605703 2.394494 2.432877 1.403345 0.000000 5.980292 5.076102 1.498508 5.029609 5.827367 5.759419 3.788555 5.491329 5.382777 2.478565 4.286533 3.780260 2.487692 0.000000 4.365193 2.129656 4.515599 1.107919 2.219558 3.360411 2.148115 3.239780 2.791199 3.352371 2.737797 4.109667 4.827663 5.797004 0.000000 4.084711 2.903805 5.683040 2.189015 1.102590 2.187693 3.433324 2.967611 4.141223 4.481983 4.035870 5.369101 6.063627 6.878077 2.348802 0.000000 4.571225 3.311662 4.540957 2.243048 1.102351 2.228756 2.659089 3.372343 4.696443 3.595175 3.041750 4.143446 4.777142 5.765517 2.819431 1.782692 0.000000 2.926775 3.022825 4.533873 3.052675 2.227154 1.106069 3.471752 2.169023 4.400893 3.517986 4.514870 5.359319 5.356324 5.210762 4.075598 3.078252 2.467425 0.000000 2.787226 3.212464 6.015925 3.383057 2.223678 1.101087 4.413630 2.168838 4.526127 4.820721 5.424060 6.531628 6.775188 6.803525 4.110084 2.407025 2.840856 1.773282 0.000000 3.681089 2.130600 5.467237 2.891328 4.091230 4.360871 3.817535 3.236149 1.105401 4.257258 4.829445 5.943722 6.205216 6.286290 2.668692 4.182315 5.029745 5.131643 4.978921 0.000000 3.677387 2.146894 4.076112 2.943016 4.350803 4.450246 3.161189 3.277036 1.107465 3.044762 4.284941 5.080069 4.983590 4.670824 3.161184 4.860458 5.100961 4.867167 5.320351 1.795891 0.000000 2.445557 2.082897 5.347171 3.457347 4.412656 4.049056 4.229438 2.562972 1.102754 4.146895 5.528740 6.491569 6.402361 5.800933 3.783708 4.746157 5.382891 4.618824 4.634918 1.795949 1.796740 0.000000 3.522842 2.492836 2.113314 2.783630 3.649631 3.451921 2.185607 2.917816 3.016344 1.093022 3.429002 3.877268 3.361971 2.626105 3.691650 4.628157 3.983210 3.234144 4.507101 3.992766 2.672615 3.446831 0.000000 6.341430 4.189963 3.883810 2.793625 3.373175 4.726405 2.183972 5.128371 4.934060 3.420090 1.095433 2.175556 3.425733 5.381895 2.592863 3.784715 3.015259 4.964742 5.578143 5.005470 4.831250 5.972478 4.348948 0.000000 7.906626 5.928676 3.385892 4.764487 5.391810 6.434745 3.452574 6.803242 6.525084 3.877341 2.189019 1.092343 2.155233 4.641885 4.854004 6.065162 4.823871 6.284663 7.399941 6.819986 6.050368 7.503000 4.968677 2.527316 0.000000 7.665006 6.129775 2.109261 5.440395 6.185087 6.704187 3.907819 6.821306 6.582904 3.360333 3.442320 2.196477 1.091628 2.639985 5.907304 7.126624 5.768149 6.258561 7.759755 7.202763 5.881687 7.336573 4.219755 4.356005 2.524517 0.000000 5.361386 4.880572 2.134493 5.038905 5.654513 5.303520 4.021581 5.023332 5.287349 2.643536 4.771522 4.490616 3.314122 1.100081 5.942611 6.728286 5.660849 4.649764 6.278945 6.291771 4.725056 5.535120 2.406804 5.847624 5.422481 3.580311 0.000000 6.210460 5.269378 2.136354 5.381609 6.393871 6.338473 4.215865 5.825205 5.269833 2.933077 4.753028 4.283095 3.047519 1.102186 6.040327 7.389979 6.466465 5.916603 7.392203 6.137911 4.403328 5.640924 2.946994 5.824283 5.119184 3.145956 1.800568 0.000000 6.970204 6.075323 2.134731 5.887520 6.574593 6.558168 4.542313 6.451483 6.450647 3.355022 4.780853 3.988461 2.597359 1.099484 6.636661 7.640117 6.357795 5.911656 7.582331 7.328205 5.734451 6.894594 3.645820 5.855439 4.662660 2.309240 1.790500 1.798957 0.000000 1.1513949 0.4613888 0.4033167 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= 170 170 170 170 170 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 6201 LenP2D= 21157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.40D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 169 170 170 170 170 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -611.610383472619 -611.609319879199 0.001063593420 -611.628800375820 -0.019480496622 -610.004592504153 1.624207871668 -611.798163169143 -1.793570664991 -611.332962971737 0.465200197406 -611.781116562123 -0.448153590386 -611.852348328510 -0.071231766386 -611.859022092586 -0.006673764076 -611.859488095236 -0.000466002650 -611.859641431609 -0.000153336373 -611.859700384813 -0.000058953204 -611.859710824102 -0.000010439288 -611.859711856722 -0.000001032621 -611.859738180053 -0.000026323331 -611.859738360457 -0.000000180404 -611.859738296855 0.000000063603 -611.859738383745 -0.000000086891 -611.859738387839 -0.000000004094 -611.859738388039 -0.000000000199 -611.859738388096 -0.000000000057 -611.859738388092 0.000000000004 -611.859738388 22 6.099050653272e+02 -3.225274252522e+03 1.094936192860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248088. IVT= 107688 IEndB= 107688 NGot= 2818572288 MDV= 2712824221 LenX= 2712824221 LenY= 2712794880 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.17324502e+00 4.03229036e-01 -5.55285150e-03 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 8 7 7 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 0.031213084 -0.036547136 0.016582749 -0.000418091 -0.009392612 -0.001938600 -0.009221806 -0.012886093 -0.007895548 0.003544428 0.004800248 0.012692137 0.004974894 0.011802500 -0.018224012 -0.002900409 0.009517826 -0.005386538 0.025801184 0.001481916 0.005389184 -0.017229272 0.019363925 -0.012685027 -0.000552065 0.002896039 -0.001019675 0.016530245 -0.001673745 -0.000065084 -0.006118710 0.015081608 0.001213619 -0.008901432 0.008096429 0.001085518 -0.024205135 0.013300095 0.002052054 -0.001590810 -0.014101129 -0.001522988 -0.005578463 0.007301940 0.003296868 0.000490897 0.003932689 0.001422901 -0.004994212 0.003019032 -0.001525956 -0.000833142 -0.005862282 -0.007438093 0.002964335 -0.003732418 -0.004122868 0.001685046 0.003865191 0.008944664 -0.006766232 -0.003993384 0.008084179 0.004178030 -0.003612060 -0.001401978 0.008134915 -0.002207901 0.001225346 0.002871925 0.005195672 0.001245830 -0.005506775 0.001267831 0.000123749 -0.005038648 -0.002257677 -0.000566502 0.001874328 -0.004628708 -0.001567559 -0.001024747 -0.008053090 0.002687786 -0.003383363 -0.001974710 -0.000686155 0.036547136 0.009489962 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -611.874041789443 -611.874066388198 -0.000024598754 -611.874065639445 0.000000748753 -611.874066666759 -0.000001027314 -611.874066711037 -0.000000044279 -611.874066724275 -0.000000013238 -611.874066726163 -0.000000001888 -611.874066726217 -0.000000000054 -611.874066726231 -0.000000000013 -611.874066726 9 6.088855496002e+02 -3.196600793500e+03 1.081406298743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248088. IVT= 107688 IEndB= 107688 NGot= 2818572288 MDV= 2712824221 LenX= 2712824221 LenY= 2712794880 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 -18.845019 -14.282192 -14.152541 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0.323995 0.343702 0.350285 0.366201 0.378995 0.385479 0.406819 0.418465 0.432881 0.444571 0.454694 0.478814 0.487707 0.545253 0.581788 0.607963 0.678074 0.693428 0.705420 0.709098 0.725941 0.740358 0.759203 0.770961 0.795511 0.807306 0.815742 0.827498 0.843532 0.855719 0.879206 0.891699 0.921176 0.931763 0.964964 0.972296 0.978517 0.989634 1.020451 1.033846 1.052602 1.070658 1.089801 1.149046 1.182282 1.236813 1.279232 1.331482 1.348525 1.574226 22.138551 22.302150 22.308576 22.366686 22.398276 22.423726 22.451184 22.482172 22.510606 22.532586 22.559040 31.266198 31.378596 41.448903 29.117162 22.045734 22.046144 15.955271 15.953780 15.953958 15.957519 15.956457 15.954302 15.954607 15.958347 15.957262 15.957579 15.955907 1.923352 2.398280 1.999739 1.629719 1.726383 1.488418 1.568009 1.613166 1.573156 1.582006 1.568625 1.346072 1.247029 1.460746 1.521690 1.281649 1.397943 1.283152 1.190993 1.239197 1.176734 1.247002 1.102137 1.394731 1.392014 1.282264 1.312426 1.358596 1.330231 1.254885 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5.143031 57.405692 57.408168 57.405883 57.394335 57.401486 57.398870 57.400962 57.400863 57.398362 57.373215 57.389045 80.070788 80.074160 105.844750 6.088855496002D+02 PT1120.800S 2017-08-30T20:21:16.000+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 O N N 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 -0.179084 -0.169968 -0.008030 -0.225075 -0.481424 -0.533629 0.494753 0.140397 -0.623304 -0.297292 -0.307624 -0.149899 -0.184618 -0.594343 0.275628 0.276854 0.250070 0.241677 0.296452 0.248628 0.213485 0.288110 0.317966 0.298555 0.286653 0.294880 0.274090 0.292229 0.263863 1.00000 -10.11056 -10.11007 -10.10841 -10.10795 -10.10538 -10.09816 -10.03891 -10.03890 -10.02325 -1.11403 -1.06248 -0.99428 -0.94283 -0.90403 -0.85429 -0.84072 -0.80757 -0.76314 -0.75252 -0.74692 -0.68064 -0.66520 -0.64884 -0.61621 -0.60855 -0.60524 -0.58906 -0.58743 -0.56986 -0.54052 -0.53484 -0.52707 -0.51396 -0.51173 -0.50740 -0.49935 -0.48754 -0.46667 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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 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.13254 0.85915 0.97818 0.85179 1.05044 1.03750 1.28578 0.30415 0.27504 0.43223 1.15921 0.83109 0.81893 0.69968 1.06455 1.04636 0.96752 0.28324 0.22549 0.09997 1.15930 0.83094 0.84666 0.68276 1.01238 1.01216 1.03258 0.02686 0.08412 0.37100 1.17434 0.81403 0.72645 0.65828 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0.50755 0.20212 0.50519 0.21364 0.50692 0.20155 0.50528 0.21727 0.50306 0.20490 0.50645 0.22964 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 O N N 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 -0.206810 -0.196044 -0.058749 -0.217013 -0.457107 -0.512854 0.463076 0.162696 -0.619900 -0.283953 -0.281049 -0.143606 -0.161880 -0.584505 0.272478 0.272111 0.241439 0.246286 0.291060 0.251664 0.215825 0.290101 0.320308 0.290327 0.281171 0.291527 0.277445 0.292038 0.263915 1.00000 -4.06561436e+00 4.92762924e-01 4.25935430e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.3338 1.2525 0.1083 10.4099 -55.4119 -62.3947 -74.9067 16.1168 2.7790 -0.7519 8.8258 1.8431 -10.6689 16.1168 2.7790 -0.7519 -155.0566 2.8037 6.9568 -52.0975 20.5350 -6.5855 19.0605 -2.1049 1.7261 -8.2267 -2157.8353 -730.4502 -463.0785 130.1847 33.1524 41.8675 40.4317 1.7663 30.4921 -471.7495 -464.1379 -215.7362 -2.6155 8.1767 1.1037 0 -611.8740667 8.709E-9 3.452E-5 6.5618016,1.3702696,-7.9320712,11.98247,2.0661006,-0.5590072 C01 [X(C11H15N2O1)] -4.0977035 0.5750816 0.0563437 @ -0.000000652 0.000038741 0.000021549 -0.000066105 -0.000106449 -0.000028952 -0.000111243 -0.000038042 -0.000005993 0.000009556 0.000063247 -0.000035901 -0.000054258 0.000020781 0.000075646 0.000077945 0.000015198 -0.000095082 0.000050551 -0.000072783 -0.000006419 0.000047608 -0.000082822 0.000032700 -0.000019727 0.000022254 -0.000014722 0.000076807 0.000061394 0.000006729 -0.000031268 0.000028822 -0.000007932 0.000008068 0.000023989 0.000000331 0.000039436 -0.000017550 -0.000007193 0.000004442 0.000030449 0.000016035 -0.000012425 0.000009109 0.000011092 0.000004029 -0.000017446 -0.000001297 0.000002095 -0.000005969 -0.000029989 -0.000036656 -0.000004050 0.000026104 -0.000017246 -0.000008597 -0.000000353 0.000026281 0.000008134 0.000012951 -0.000006753 0.000023332 -0.000000742 0.000000284 -0.000002131 0.000002594 0.000018424 -0.000008169 0.000007140 0.000006572 0.000007519 -0.000008570 0.000000936 0.000002691 -0.000004810 -0.000011161 0.000007918 0.000014734 0.000002638 -0.000004343 0.000011933 -0.000003387 -0.000000600 0.000009604 -0.000004790 0.000005374 -0.000001187 176.13049999999993 AuxInfo=1/0/N:14,9,12,11,5,6,13,10,7,4,8,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,11.3,14.1/rA:29O1NNCCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s4;s1s2s6;s2;s3s7;s7;s11;s3s12;s3;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000155956 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H15N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 1 1 AuxInfo=1/0/N:14,9,12,11,5,6,13,10,7,4,8,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,11.3,14.1/rA:29O1NNCCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s4;s1s2s6;s2;s3s7;s7;s11;s3s12;s3;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15263.inp" -scrdir="/scratch/" chk=000155956-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 000155956 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 16 14 14 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 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 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 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 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| 0.000296 0.000068 0.163636 0.032150 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.712734e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 894.4348973397 170 396 170 51 51 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 29 29 29 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 0 176.13049999999993 AuxInfo=1/0/N:14,9,12,11,5,6,13,10,7,4,8,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,11.3,14.1/rA:29O1NNCCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s4;s1s2s6;s2;s3s7;s7;s11;s3s12;s3;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358378 0.000000 5.590815 4.213874 0.000000 3.604627 1.465537 3.828705 0.000000 3.660291 2.387399 4.672099 1.577640 0.000000 2.511391 2.378129 4.929621 2.469516 1.546513 0.000000 4.496631 2.496321 2.427309 1.533914 2.580049 3.360388 0.000000 1.254854 1.409441 4.828175 2.409317 2.441818 1.536415 3.393848 0.000000 2.921992 1.467519 4.695452 2.581158 3.785876 3.792174 3.323428 2.524961 0.000000 4.351140 2.844071 1.376487 2.554782 3.491186 3.720592 1.407103 3.508134 3.464777 0.000000 5.878910 3.809688 2.788406 2.578944 3.350654 4.447343 1.420003 4.726834 4.538853 2.421382 0.000000 6.861954 4.936659 2.405508 3.870076 4.595081 5.519307 2.453123 5.792398 5.551535 2.785391 1.410950 0.000000 6.725913 5.087785 1.374422 4.350809 5.133474 5.710006 2.817588 5.821415 5.605703 2.394494 2.432877 1.403345 0.000000 5.980292 5.076102 1.498507 5.029609 5.827367 5.759419 3.788555 5.491328 5.382777 2.478564 4.286533 3.780259 2.487691 0.000000 4.365194 2.129656 4.515599 1.107919 2.219559 3.360411 2.148116 3.239780 2.791200 3.352371 2.737797 4.109667 4.827662 5.797004 0.000000 4.084711 2.903805 5.683040 2.189015 1.102590 2.187693 3.433324 2.967610 4.141224 4.481983 4.035870 5.369101 6.063627 6.878077 2.348802 0.000000 4.571225 3.311662 4.540957 2.243048 1.102351 2.228757 2.659088 3.372343 4.696443 3.595175 3.041750 4.143445 4.777141 5.765517 2.819431 1.782692 0.000000 2.926774 3.022825 4.533873 3.052675 2.227154 1.106068 3.471752 2.169023 4.400893 3.517986 4.514871 5.359320 5.356324 5.210762 4.075598 3.078252 2.467426 0.000000 2.787226 3.212464 6.015925 3.383056 2.223677 1.101087 4.413629 2.168838 4.526127 4.820721 5.424060 6.531627 6.775187 6.803525 4.110084 2.407024 2.840856 1.773282 0.000000 3.681089 2.130600 5.467237 2.891328 4.091230 4.360871 3.817535 3.236148 1.105401 4.257258 4.829445 5.943721 6.205215 6.286290 2.668691 4.182315 5.029744 5.131643 4.978920 0.000000 3.677388 2.146895 4.076113 2.943016 4.350804 4.450247 3.161189 3.277036 1.107465 3.044762 4.284942 5.080069 4.983589 4.670825 3.161184 4.860458 5.100961 4.867167 5.320351 1.795890 0.000000 2.445557 2.082898 5.347171 3.457348 4.412656 4.049056 4.229438 2.562971 1.102754 4.146895 5.528740 6.491569 6.402361 5.800933 3.783708 4.746157 5.382891 4.618823 4.634918 1.795949 1.796741 0.000000 3.522842 2.492837 2.113314 2.783630 3.649631 3.451920 2.185607 2.917816 3.016345 1.093022 3.429002 3.877268 3.361971 2.626105 3.691650 4.628157 3.983210 3.234144 4.507101 3.992766 2.672616 3.446832 0.000000 6.341430 4.189963 3.883810 2.793625 3.373175 4.726405 2.183972 5.128371 4.934061 3.420090 1.095432 2.175556 3.425733 5.381894 2.592863 3.784715 3.015259 4.964742 5.578142 5.005469 4.831250 5.972478 4.348948 0.000000 7.906627 5.928676 3.385892 4.764487 5.391810 6.434746 3.452574 6.803242 6.525085 3.877341 2.189019 1.092343 2.155233 4.641885 4.854005 6.065162 4.823870 6.284663 7.399941 6.819986 6.050368 7.503001 4.968677 2.527316 0.000000 7.665006 6.129775 2.109261 5.440395 6.185086 6.704187 3.907819 6.821306 6.582905 3.360333 3.442320 2.196477 1.091628 2.639985 5.907304 7.126624 5.768149 6.258561 7.759755 7.202762 5.881688 7.336573 4.219755 4.356004 2.524517 0.000000 5.361386 4.880572 2.134493 5.038905 5.654513 5.303520 4.021581 5.023331 5.287349 2.643536 4.771522 4.490616 3.314122 1.100081 5.942611 6.728286 5.660849 4.649764 6.278945 6.291771 4.725056 5.535120 2.406803 5.847624 5.422481 3.580311 0.000000 6.210460 5.269377 2.136353 5.381608 6.393870 6.338472 4.215864 5.825205 5.269832 2.933077 4.753027 4.283094 3.047518 1.102185 6.040327 7.389978 6.466465 5.916603 7.392202 6.137911 4.403328 5.640924 2.946994 5.824283 5.119184 3.145956 1.800568 0.000000 6.970203 6.075322 2.134730 5.887519 6.574593 6.558167 4.542312 6.451482 6.450646 3.355021 4.780852 3.988460 2.597359 1.099484 6.636661 7.640116 6.357795 5.911656 7.582331 7.328204 5.734452 6.894594 3.645819 5.855438 4.662660 2.309240 1.790500 1.798957 0.000000 C11H15N2O(1+) 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 0 176.13049999999993 AuxInfo=1/0/N:14,9,12,11,5,6,13,10,7,4,8,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,11.3,14.1/rA:29O1NNCCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s4;s1s2s6;s2;s3s7;s7;s11;s3s12;s3;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1513949 0.4613888 0.4033168 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= 6555 NPrTT= 33235 LenC2= 6201 LenP2D= 21157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.40D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 170 170 170 170 170 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -611.631743142722 -611.622285004704 0.009458138018 -611.645466322236 -0.023181317533 -609.943867668323 1.701598653913 -611.804724596518 -1.860856928195 -611.230357188538 0.574367407980 -611.793547507728 -0.563190319190 -611.866203427250 -0.072655919522 -611.873005959895 -0.006802532645 -611.873823818319 -0.000817858425 -611.873992901339 -0.000169083020 -611.874064546006 -0.000071644667 -611.874078899954 -0.000014353948 -611.874080191244 -0.000001291290 -611.874039491729 0.000040699515 -611.874039782783 -0.000000291054 -611.874039668580 0.000000114203 -611.874039810385 -0.000000141805 -611.874039814900 -0.000000004516 -611.874039815365 -0.000000000465 -611.874039815416 -0.000000000050 -611.874039815426 -0.000000000010 -611.874039815 22 6.088858263074e+02 -3.196601135158e+03 1.081406371695e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 939524096 MDV= 833776085 LenX= 833776085 LenY= 833746744 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= 14535 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148943. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.74D-15 1.11D-09 XBig12= 3.60D+02 1.04D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.74D-15 1.11D-09 XBig12= 6.66D+01 1.62D+00. 87 vectors produced by pass 2 Test12= 6.74D-15 1.11D-09 XBig12= 2.41D-01 4.20D-02. 87 vectors produced by pass 3 Test12= 6.74D-15 1.11D-09 XBig12= 6.12D-05 9.06D-04. 47 vectors produced by pass 4 Test12= 6.74D-15 1.11D-09 XBig12= 5.48D-09 6.11D-06. 3 vectors produced by pass 5 Test12= 6.74D-15 1.11D-09 XBig12= 3.71D-13 6.28D-08. 1 vectors produced by pass 6 Test12= 6.74D-15 1.11D-09 XBig12= 1.79D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 399 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.416 -6.409 130.447 3.323 -5.633 93.548 286.649 -28.884 259.436 7.814 -27.388 152.477 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1532.700S 2017-08-30T20:28:31.000+02:00 -18.84501 -14.28219 -14.15254 -10.14497 -10.14010 -10.11056 -10.11006 -10.10842 -10.10795 -10.10539 -10.09814 -10.03890 -10.03889 -10.02325 -1.11403 -1.06247 -0.99428 -0.94283 -0.90403 -0.85429 -0.84072 -0.80757 -0.76314 -0.75251 -0.74692 -0.68063 -0.66520 -0.64885 -0.61621 -0.60855 -0.60524 -0.58907 -0.58744 -0.56985 -0.54052 -0.53484 -0.52707 -0.51396 -0.51173 -0.50740 -0.49935 -0.48754 -0.46667 -0.45842 -0.45025 -0.44828 -0.44371 -0.41992 -0.40948 -0.32858 -0.31357 -0.27259 -0.23626 -0.13395 -0.11947 -0.11107 -0.06714 -0.06617 -0.04962 -0.04357 -0.04138 -0.03238 -0.02851 -0.02421 -0.00354 -0.00282 0.00511 0.01293 0.01682 0.02142 0.02386 0.03840 0.04809 0.05267 0.05972 0.06499 0.06654 0.07752 0.09049 0.09855 0.10081 0.11159 0.11720 0.12254 0.13296 0.14126 0.14572 0.15365 0.15748 0.16751 0.17302 0.18470 0.19462 0.19596 0.21196 0.21593 0.22516 0.23578 0.24709 0.25034 0.25605 0.26700 0.27263 0.28598 0.30119 0.32022 0.32403 0.34375 0.35036 0.36623 0.37905 0.38545 0.40683 0.41846 0.43290 0.44458 0.45474 0.47884 0.48771 0.54535 0.58181 0.60798 0.67808 0.69346 0.70543 0.70910 0.72595 0.74036 0.75918 0.77093 0.79552 0.80732 0.81573 0.82750 0.84354 0.85570 0.87920 0.89170 0.92118 0.93178 0.96496 0.97228 0.97853 0.98964 1.02045 1.03385 1.05260 1.07067 1.08981 1.14906 1.18227 1.23681 1.27921 1.33146 1.34855 1.57423 22.13855 22.30216 22.30858 22.36669 22.39827 22.42373 22.45119 22.48217 22.51061 22.53260 22.55904 31.26620 31.37860 41.44892 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 O N N 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 -0.206877 -0.196191 -0.058589 -0.216504 -0.457324 -0.512791 0.463134 0.162839 -0.619878 -0.284113 -0.281098 -0.143539 -0.162052 -0.584591 0.272348 0.272115 0.241417 0.246260 0.291038 0.251654 0.215816 0.290071 0.320308 0.290377 0.281158 0.291562 0.277441 0.292060 0.263947 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N C C C C C C C C C C C -0.206877 -0.196191 -0.058589 0.055844 0.056208 0.024507 0.463134 0.162839 0.137663 0.036196 0.009280 0.137619 0.129510 0.248857 1.00000 4.07320967e+00 -7.03434179e-01 1.99440021e-01 1.61416330e+02 -6.40906438e+00 1.30447331e+02 3.32270039e+00 -5.63284021e+00 9.35480481e+01 -19.2415 -8.4722 -6.7236 0.0002 0.0005 0.0008 9.5994 31.2940 50.3180 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.7531 30.2675 50.1878 78.1648 138.8886 151.3219 156.1802 197.3203 211.2868 267.6405 288.3278 345.3651 401.1068 425.4140 469.5287 528.5835 530.7801 564.6657 574.7066 634.5260 660.5359 692.3329 724.2357 782.0137 819.4684 838.6395 893.1128 925.5634 945.9842 953.1772 977.2457 1009.8120 1016.1464 1028.0440 1039.3706 1069.1224 1092.0939 1122.1080 1123.4492 1129.3482 1136.0279 1156.4054 1181.1016 1203.7643 1209.5316 1233.6671 1258.2705 1273.8854 1296.7807 1314.5109 1331.2574 1358.2910 1376.9932 1422.2356 1429.6864 1451.0650 1453.3966 1465.6996 1475.4134 1478.8661 1481.5208 1488.5074 1493.1007 1577.2680 1618.7127 1659.7673 2968.4682 2990.8671 3016.1029 3025.6078 3035.4740 3050.6494 3092.2559 3101.8710 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