Gaussian 09 GINC-KIMIK2073 CBGUSER 000127032 EM64L-G09RevD.01 7-Jul-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 142.0944 0 1 AuxInfo=1/0/N:8,6,11,7,9,5,10,4,2,3,1/CRV:7.3,11.1/rA:26O1NNNCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s2s3;s1s3s7;s4s8;s5;s6;s6;s7;s7;s2;s8;s8;s9;s9;s3;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25568.inp" -scrdir="/scratch/" chk=000127032.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000127032 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 16 14 14 14 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 14.0030740 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 2 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 10 5 9 17 9 10 22 11 25 26 6 7 12 8 13 14 10 15 16 11 18 19 20 21 23 24 1.231 1.466 1.4561 1.0199 1.4497 1.3782 1.0154 1.458 1.0195 1.0195 1.5268 1.5287 1.0986 1.5269 1.0973 1.098 1.5155 1.0963 1.0975 1.5278 1.0967 1.0975 1.0943 1.0955 1.0952 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 9 9 10 11 11 25 2 2 2 6 6 7 5 5 5 8 8 13 5 5 5 10 10 15 6 6 6 11 11 18 2 2 2 3 3 20 1 1 3 4 4 4 8 8 23 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 9 17 17 10 22 22 25 26 26 6 7 12 7 12 12 8 13 14 13 14 14 10 15 16 15 16 16 11 18 19 18 19 19 3 20 21 20 21 21 3 7 7 8 23 24 23 24 24 109.4142 109.522 109.2378 124.5381 117.1873 117.2039 109.6291 109.655 105.9064 109.2801 109.6558 109.214 110.8458 108.4469 109.3688 111.283 109.3137 110.4531 109.5578 109.3818 106.7418 113.9093 109.5907 110.6857 108.088 106.585 107.7537 110.9608 110.6014 109.5797 108.6919 109.7384 107.1875 111.9651 110.1461 111.2062 107.6326 107.9546 107.7691 122.9961 121.1117 115.7298 110.3234 109.0845 108.9931 110.4325 110.4551 107.4872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 17 17 17 5 5 5 17 17 17 10 10 10 22 22 22 9 9 22 22 25 25 25 26 26 26 2 2 2 7 7 7 12 12 12 2 2 2 6 6 6 12 12 12 5 5 5 13 13 13 14 14 14 5 5 15 15 16 16 6 6 6 18 18 18 19 19 19 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 7 12 6 7 12 3 20 21 3 20 21 2 20 21 2 20 21 1 7 1 7 8 23 24 8 23 24 8 13 14 8 13 14 8 13 14 10 15 16 10 15 16 10 15 16 11 18 19 11 18 19 11 18 19 1 3 1 3 1 3 4 23 24 4 23 24 4 23 24 -174.0962 64.2175 -55.6123 66.1933 -55.493 -175.3228 -55.0345 -174.7614 65.8308 64.8506 -54.8763 -174.2842 31.3838 152.5734 -91.3472 -160.8124 -39.6228 76.4565 169.4512 -15.1399 1.6493 177.0582 57.7634 -63.708 179.2038 -58.1088 -179.5802 63.3316 57.4781 178.623 -64.2167 178.4431 -60.412 56.7483 -61.4832 59.6617 176.8221 -47.6971 -168.9136 72.3784 -168.4398 70.3438 -48.3643 72.0379 -49.1785 -167.8866 178.6192 -60.6746 57.2795 57.6173 178.3234 -63.7224 -59.0649 61.6413 179.5955 -161.6967 22.8007 -39.6479 144.8495 75.9453 -99.5573 179.133 -60.1993 58.5648 57.3041 177.9718 -63.2641 -59.6207 61.0471 179.8112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 156 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 26 26 26 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= 4656 NPrTT= 23281 LenC2= 4367 LenP2D= 15140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.81D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00347 0.00400 0.00601 0.00653 0.00928 0.01078 0.01423 0.02360 0.02712 0.03277 0.03433 0.03494 0.03557 0.03879 0.04093 0.04667 0.04845 0.04890 0.04980 0.05446 0.05500 0.06645 0.07095 0.08422 0.08589 0.08724 0.09839 0.10015 0.10225 0.10767 0.12077 0.12257 0.12402 0.13183 0.15046 0.15889 0.15999 0.16093 0.17994 0.19806 0.21864 0.22023 0.22480 0.24392 0.24991 0.28816 0.29715 0.29931 0.30286 0.32008 0.33464 0.33887 0.33953 0.33974 0.34015 0.34047 0.34133 0.34178 0.34209 0.34213 0.34431 0.34715 0.35904 0.36927 0.39260 0.44417 0.44474 0.44681 0.45217 0.48030 0.86173 RFO step: Lambda=-9.85341348D-08. 1 2 0.00087585 0.00000094 0.00000099 0.00000056 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 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 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 2.39857 2.81512 2.75032 1.94800 2.83675 2.62315 1.93703 2.79089 1.93734 1.93752 2.91539 2.93766 2.09803 2.91887 2.09545 2.10240 2.90261 2.08807 2.09669 2.93464 2.09295 2.09831 2.08709 2.09557 2.09387 2.09424 1.95429 1.93940 1.96185 2.18053 2.07715 2.01361 1.98879 1.98665 1.94402 1.92933 1.93058 1.85237 1.95654 1.89660 1.89480 1.98338 1.89636 1.89634 1.91834 1.91380 1.85079 2.00272 1.94818 1.91542 1.86834 1.86681 1.85481 1.97108 1.90260 1.91025 1.91354 1.90176 1.86141 1.96689 1.91811 1.89454 1.89289 1.90157 1.88829 2.12396 2.12537 2.03302 2.02000 1.88316 1.88383 1.91209 1.90472 1.85271 -3.05107 1.05452 -0.99753 1.02225 -1.15535 3.07578 -0.87243 -2.98574 1.23547 1.32522 -0.78809 -2.85006 0.43200 2.55963 -1.67187 -2.88272 -0.75509 1.29659 3.02555 -0.15924 0.05147 -3.13332 1.14800 -1.00055 -2.99578 -1.10730 3.02733 1.03211 1.14929 -2.99248 -0.98627 -2.97115 -0.82974 1.17647 -0.87689 1.26452 -3.01246 -0.76320 -2.89256 1.33898 -2.92525 1.22858 -0.82306 1.26263 -0.86673 -2.91837 -3.03448 -0.90300 1.12682 1.11944 -3.03228 -1.00245 -0.90859 1.22289 -3.03047 -2.86000 0.32483 -0.68787 2.49696 1.29438 -1.80398 -3.13723 -1.00397 1.01764 1.02063 -3.12930 -1.10769 -1.01056 1.12270 -3.13887 0.00007 0.00004 0.00005 0.00004 -0.00004 -0.00002 0.00000 0.00007 0.00003 0.00003 -0.00005 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00006 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00008 0.00011 0.00007 -0.00006 0.00004 0.00000 -0.00006 0.00001 0.00002 0.00001 0.00005 0.00002 -0.00009 0.00005 -0.00007 0.00014 0.00002 0.00001 0.00015 -0.00002 0.00001 0.00003 0.00002 -0.00002 0.00002 -0.00002 -0.00019 -0.00012 0.00021 -0.00010 0.00003 -0.00025 -0.00023 -0.00014 0.00026 -0.00003 -0.00004 -0.00012 -0.00004 -0.00004 -0.00001 -0.00013 0.00003 0.00003 -0.00005 0.00014 -0.00013 0.00013 -0.00004 -0.00007 0.00007 0.00005 -0.00009 -0.00001 -0.00005 0.00001 0.00009 0.00005 0.00005 -0.00002 0.00000 -0.00003 -0.00002 0.00002 -0.00001 0.00006 -0.00007 -0.00001 -0.00008 0.00001 0.00000 0.00003 0.00007 0.00031 0.00029 0.00037 0.00063 0.00062 0.00070 0.00050 0.00052 0.00051 0.00013 0.00015 0.00014 -0.00120 -0.00122 -0.00122 -0.00015 -0.00017 -0.00017 0.00115 0.00103 0.00015 0.00003 0.00080 0.00087 0.00083 0.00144 0.00152 0.00147 -0.00089 -0.00095 -0.00085 -0.00082 -0.00088 -0.00078 -0.00097 -0.00103 -0.00093 -0.00043 -0.00034 -0.00046 -0.00066 -0.00057 -0.00069 -0.00051 -0.00042 -0.00054 0.00047 0.00041 0.00044 0.00062 0.00057 0.00060 0.00046 0.00041 0.00044 -0.00035 -0.00023 -0.00032 -0.00020 -0.00027 -0.00015 -0.00004 -0.00016 -0.00007 0.00002 -0.00010 0.00000 -0.00010 -0.00022 -0.00012 0.00007 0.00008 0.00006 0.00004 -0.00006 -0.00005 0.00000 0.00024 0.00007 0.00009 -0.00011 -0.00009 0.00005 0.00005 -0.00005 0.00006 -0.00010 -0.00002 0.00003 -0.00020 0.00004 0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00006 0.00012 -0.00004 0.00019 0.00004 -0.00006 -0.00003 -0.00008 -0.00008 -0.00014 -0.00012 0.00009 0.00000 0.00012 0.00008 0.00009 -0.00019 0.00004 0.00007 0.00008 -0.00010 -0.00011 0.00006 0.00000 0.00001 0.00007 -0.00003 -0.00006 -0.00001 0.00021 0.00002 -0.00006 -0.00011 -0.00001 -0.00021 0.00002 0.00007 0.00000 0.00012 -0.00004 0.00002 0.00003 0.00003 0.00002 0.00016 -0.00004 -0.00013 -0.00004 0.00025 0.00045 0.00037 0.00025 0.00045 0.00037 0.00044 0.00050 0.00046 0.00053 0.00058 0.00055 -0.00139 -0.00161 -0.00142 -0.00019 -0.00041 -0.00022 0.00099 0.00136 -0.00018 0.00019 0.00148 0.00149 0.00145 0.00169 0.00170 0.00166 0.00059 0.00059 0.00039 0.00032 0.00032 0.00012 0.00049 0.00050 0.00030 -0.00044 -0.00042 -0.00042 -0.00016 -0.00014 -0.00014 -0.00036 -0.00034 -0.00034 -0.00005 -0.00006 -0.00008 0.00008 0.00007 0.00005 0.00012 0.00011 0.00009 -0.00003 -0.00040 -0.00002 -0.00039 -0.00002 -0.00039 -0.00028 -0.00026 -0.00040 -0.00024 -0.00022 -0.00037 -0.00009 -0.00008 -0.00022 -0.00001 0.00000 0.00017 0.00011 -0.00012 -0.00001 0.00000 0.00018 0.00008 0.00011 -0.00010 -0.00004 0.00007 -0.00004 0.00001 -0.00001 0.00003 0.00000 0.00004 -0.00005 0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00008 -0.00007 -0.00016 0.00040 -0.00006 -0.00004 -0.00028 -0.00031 -0.00022 0.00012 -0.00015 0.00005 -0.00013 0.00008 0.00004 0.00008 -0.00033 0.00007 0.00010 0.00004 0.00003 -0.00023 0.00019 -0.00004 -0.00006 0.00015 0.00001 -0.00015 -0.00002 0.00016 0.00003 0.00003 -0.00005 0.00004 -0.00023 0.00002 0.00005 -0.00001 0.00014 -0.00005 0.00009 -0.00003 0.00002 -0.00006 0.00016 -0.00004 -0.00011 0.00003 0.00056 0.00074 0.00074 0.00088 0.00107 0.00107 0.00094 0.00102 0.00097 0.00066 0.00074 0.00069 -0.00259 -0.00283 -0.00264 -0.00035 -0.00058 -0.00039 0.00214 0.00239 -0.00003 0.00022 0.00227 0.00236 0.00227 0.00313 0.00322 0.00313 -0.00031 -0.00036 -0.00046 -0.00051 -0.00056 -0.00066 -0.00048 -0.00053 -0.00063 -0.00087 -0.00076 -0.00087 -0.00082 -0.00071 -0.00082 -0.00087 -0.00076 -0.00087 0.00042 0.00035 0.00036 0.00071 0.00064 0.00065 0.00059 0.00052 0.00053 -0.00038 -0.00063 -0.00034 -0.00059 -0.00029 -0.00054 -0.00032 -0.00042 -0.00047 -0.00022 -0.00032 -0.00037 -0.00020 -0.00029 -0.00034 2.39856 2.81512 2.75049 1.94811 2.83664 2.62314 1.93703 2.79107 1.93742 1.93762 2.91529 2.93762 2.09810 2.91883 2.09545 2.10238 2.90264 2.08806 2.09673 2.93459 2.09298 2.09833 2.08709 2.09556 2.09386 2.09426 1.95421 1.93933 1.96169 2.18093 2.07709 2.01358 1.98851 1.98634 1.94380 1.92945 1.93043 1.85242 1.95642 1.89668 1.89484 1.98346 1.89603 1.89641 1.91844 1.91383 1.85082 2.00249 1.94837 1.91538 1.86828 1.86696 1.85483 1.97093 1.90259 1.91041 1.91357 1.90179 1.86135 1.96694 1.91788 1.89457 1.89293 1.90156 1.88843 2.12391 2.12546 2.03299 2.02002 1.88310 1.88399 1.91205 1.90461 1.85274 -3.05051 1.05526 -0.99679 1.02313 -1.15428 3.07685 -0.87149 -2.98472 1.23644 1.32588 -0.78735 -2.84938 0.42941 2.55680 -1.67451 -2.88306 -0.75567 1.29620 3.02769 -0.15685 0.05144 -3.13310 1.15027 -0.99819 -2.99350 -1.10417 3.03055 1.03524 1.14898 -2.99284 -0.98673 -2.97166 -0.83030 1.17581 -0.87737 1.26399 -3.01309 -0.76408 -2.89332 1.33811 -2.92607 1.22787 -0.82388 1.26175 -0.86749 -2.91924 -3.03406 -0.90266 1.12718 1.12014 -3.03164 -1.00180 -0.90800 1.22341 -3.02994 -2.86038 0.32420 -0.68821 2.49637 1.29409 -1.80452 -3.13755 -1.00439 1.01717 1.02041 -3.12962 -1.10805 -1.01075 1.12241 -3.13921 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000017 0.004062 0.000876 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.704573e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 10 5 9 17 9 10 22 11 25 26 6 7 12 8 13 14 10 15 16 11 18 19 20 21 23 24 1.2693 1.4897 1.4554 1.0308 1.5011 1.3881 1.025 1.4769 1.0252 1.0253 1.5428 1.5545 1.1102 1.5446 1.1089 1.1125 1.536 1.105 1.1095 1.5529 1.1075 1.1104 1.1044 1.1089 1.108 1.1082 -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 = 0.0001|-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 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 5 5 9 9 9 10 11 11 25 2 2 2 6 6 7 5 5 5 8 8 13 5 5 5 10 10 15 6 6 6 11 11 18 2 2 2 3 3 20 1 1 3 4 4 4 8 8 23 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 9 17 17 10 22 22 25 26 26 6 7 12 7 12 12 8 13 14 13 14 14 10 15 16 15 16 16 11 18 19 18 19 19 3 20 21 20 21 21 3 7 7 8 23 24 23 24 24 111.9724 111.1192 112.4058 124.9352 119.0118 115.3715 113.9493 113.8268 111.3841 110.5427 110.6143 106.1327 112.1015 108.667 108.5639 113.6394 108.6533 108.652 109.9126 109.6525 106.0422 114.7475 111.6223 109.7455 107.0478 106.9604 106.2729 112.9348 109.0111 109.4493 109.6377 108.9627 106.6508 112.6946 109.8996 108.5493 108.4544 108.9519 108.191 121.6939 121.7747 116.4835 115.7377 107.8974 107.9354 109.5545 109.1322 106.1523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 17 17 17 5 5 5 17 17 17 10 10 10 22 22 22 9 9 22 22 25 25 25 26 26 26 2 2 2 7 7 7 12 12 12 2 2 2 6 6 6 12 12 12 5 5 5 13 13 13 14 14 14 5 5 15 15 16 16 6 6 6 18 18 18 19 19 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 6 7 12 6 7 12 3 20 21 3 20 21 2 20 21 2 20 21 1 7 1 7 8 23 24 8 23 24 8 13 14 8 13 14 8 13 14 10 15 16 10 15 16 10 15 16 11 18 19 11 18 19 11 18 19 1 3 1 3 1 3 4 23 24 4 23 24 4 23 -174.8133 60.4194 -57.1544 58.5705 -66.1969 176.2294 -49.9866 -171.0701 70.7871 75.9296 -45.1539 -163.2967 24.752 146.656 -95.7911 -165.1675 -43.2635 74.2893 173.3512 -9.1238 2.949 -179.526 65.7754 -57.3275 -171.6453 -63.4439 173.4533 59.1355 65.8494 -171.4565 -56.5094 -170.2345 -47.5404 67.4067 -50.2422 72.4519 -172.601 -43.7284 -165.7313 76.7181 -167.6045 70.3926 -47.158 72.3432 -49.6597 -167.2103 -173.8626 -51.7382 64.5621 64.1389 -173.7366 -57.4363 -52.0582 70.0663 -173.6334 -163.8659 18.6113 -39.4118 143.0653 74.1624 -103.3605 -179.7501 -57.5235 58.3062 58.4778 -179.2955 -63.4658 -57.9006 64.3261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 142.0944 AuxInfo=1/0/N:8,6,11,7,9,5,10,4,2,3,1/CRV:7.3,11.1/rA:26O1NNNCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s2s3;s1s3s7;s4s8;s5;s6;s6;s7;s7;s2;s8;s8;s9;s9;s3;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.090608 0.000000 2.294097 2.408477 0.000000 8.622361 5.172600 7.493050 0.000000 3.679650 1.465990 2.786897 4.971730 0.000000 4.901864 2.440973 4.239983 3.802552 1.526802 0.000000 2.395815 2.448218 2.451463 6.283117 1.528719 2.515804 0.000000 6.181559 2.898567 5.105740 2.450989 2.520874 1.526870 3.875516 0.000000 3.627147 1.456065 1.449677 6.446992 2.385015 3.731321 2.882855 4.198170 0.000000 1.231020 2.863456 1.378242 7.508987 2.551760 3.878733 1.515460 5.061674 2.503332 0.000000 7.416220 4.317427 6.532777 1.458042 3.875804 2.516824 5.032595 1.527779 5.682180 6.363039 0.000000 3.938514 2.101427 3.060449 5.099250 1.098570 2.144634 2.158189 2.755494 2.587649 2.897282 4.155371 0.000000 5.066674 3.389213 4.838985 4.090410 2.154820 1.097250 2.752332 2.158001 4.528577 4.216265 2.735230 2.464498 0.000000 5.061644 2.732892 4.493278 4.086531 2.169909 1.098046 2.740848 2.156343 4.098992 4.097353 2.744420 3.063433 1.761758 0.000000 2.591361 3.388349 3.281256 6.551418 2.159370 2.839566 1.096345 4.235875 3.787374 2.128447 5.251996 2.419090 2.634198 3.200624 0.000000 2.784613 2.812073 2.995376 6.404224 2.174135 2.682106 1.097519 4.122143 3.453524 2.109661 5.081087 3.067742 2.973292 2.447482 1.772097 0.000000 4.183521 1.019902 2.661507 5.431632 2.046607 2.687573 2.610707 3.287419 2.034439 3.035694 4.507849 2.947823 3.679999 2.550803 3.653329 2.560716 0.000000 6.362012 2.562607 4.948461 2.665591 2.780828 2.170798 4.185601 1.096662 3.851322 5.170367 2.147247 3.137245 3.072998 2.510371 4.777265 4.364677 2.855791 0.000000 6.336224 3.223366 5.230110 2.700247 2.738581 2.158500 4.167632 1.097545 4.270058 5.234151 2.161323 2.516403 2.511625 3.063959 4.394434 4.661460 3.875571 1.765961 0.000000 4.345076 2.101254 2.064026 6.900889 3.343629 4.537123 3.828981 4.834349 1.094326 3.323443 6.267026 3.621922 5.437568 4.761850 4.801568 4.217207 2.355634 4.264624 4.975093 0.000000 4.042908 2.115209 2.068980 6.495613 2.696697 4.054078 3.376125 4.325838 1.095460 3.004857 5.852915 2.427710 4.732484 4.659095 4.065373 4.168313 2.952346 4.071013 4.114569 1.768978 0.000000 2.516302 3.314502 1.015370 8.437143 3.793223 5.254326 3.375412 6.077668 2.116038 2.051840 7.521443 3.974105 5.842183 5.486403 4.116026 3.860630 3.508362 5.859722 6.159034 2.343659 2.555235 0.000000 7.543210 4.926922 6.947838 2.090356 4.177321 2.768631 5.174523 2.168376 6.241631 6.589941 1.095207 4.335043 2.531845 3.102141 5.163463 5.266272 5.177657 3.062371 2.509186 6.952821 6.342958 7.953400 0.000000 7.533772 4.506239 6.715246 2.089294 4.183581 2.756019 5.159304 2.168751 5.946947 6.511024 1.095327 4.705998 3.065508 2.527463 5.462320 4.972154 4.446360 2.507963 3.073244 6.450240 6.302439 7.701080 1.766400 0.000000 8.712358 5.320969 7.551038 1.019520 5.056266 4.056673 6.439204 2.634626 6.464510 7.601407 2.040595 4.961904 4.260948 4.575436 6.636759 6.724920 5.755003 2.940292 2.447056 6.964932 6.340205 8.470499 2.402609 2.938772 0.000000 8.706795 4.968932 7.357709 1.019456 5.063481 4.050148 6.429622 2.637640 6.207084 7.540770 2.040858 5.266947 4.573016 4.237825 6.854854 6.516469 5.163795 2.412625 2.984911 6.508281 6.307071 8.256168 2.939672 2.399225 1.627396 0.000000 3.0410817 0.4396204 0.3950565 -9.96780 -9.93697 -9.90898 -9.90082 -9.89547 -9.88266 -0.96133 -0.89143 -0.82059 -0.80986 -0.73084 -0.69112 -0.62677 -0.61735 -0.55727 -0.54348 -0.52714 -0.47093 -0.45526 -0.44227 -0.43291 -0.42571 -0.41037 -0.39449 -0.38652 -0.37395 -0.34872 -0.34813 -0.33448 -0.31887 -0.31495 -0.31103 -0.30139 -0.28900 -0.21980 -0.19833 -0.19766 -0.17104 -0.01570 0.05683 0.06339 0.06667 0.08674 0.09230 0.10418 0.11580 0.12863 0.13336 0.14041 0.14294 0.14630 0.15452 0.16268 0.17579 0.18761 0.19263 0.20464 0.20620 0.21105 0.22246 0.23436 0.23920 0.25587 0.26234 0.27204 0.28152 0.30219 0.30922 0.32301 0.32899 0.34182 0.34387 0.35840 0.36821 0.38363 0.39485 0.40484 0.43158 0.43709 0.46022 0.46646 0.48938 0.50455 0.52381 0.53465 0.53720 0.54426 0.57797 0.63144 0.63832 0.66455 0.69998 0.71009 0.74213 0.78428 0.79917 0.81905 0.84811 0.86300 0.88846 0.90332 0.92094 0.94954 0.95237 0.97585 0.99017 0.99372 1.02077 1.03889 1.06045 1.09916 1.10609 1.11692 1.14170 1.17556 1.23617 1.24887 1.25548 1.33728 1.41988 1.43216 1.51601 1.53840 1.69241 22.42082 22.51992 22.53917 22.58916 22.64168 22.67579 22.69268 31.46675 31.48430 31.50643 41.56873 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 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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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13245 0.85925 0.97020 0.83843 1.14094 1.23532 1.03030 0.27034 0.38739 0.37133 1.15937 0.83090 0.84110 0.75618 1.09708 1.01113 0.94702 0.31139 0.19998 0.09313 1.15916 0.83114 0.83016 0.66561 0.97780 0.96941 1.18307 0.13219 0.09439 0.48629 1.15939 0.83101 0.84837 0.74924 1.13965 0.96706 0.95873 0.47723 0.20805 0.14969 1.17431 0.81408 0.72907 0.55228 0.89596 0.80824 0.90846 0.05186 0.00618 0.19816 1.17425 0.81413 0.72446 0.61657 0.86965 0.90145 0.91158 0.04136 0.17782 0.21154 1.17421 0.81411 0.72801 0.60934 0.86887 0.91297 0.92925 0.05520 0.19247 0.23784 1.17427 0.81415 0.72764 0.59058 0.86769 0.89768 0.91122 0.05204 0.16007 0.17132 1.17429 0.81427 0.74080 0.62989 0.77751 0.89240 0.96904 0.09209 0.12521 0.24023 1.17450 0.81409 0.79129 0.21742 0.91573 0.85360 0.73432 0.11872 0.08013 0.16425 1.17429 0.81426 0.73095 0.60667 0.82676 0.88116 0.94107 0.08056 0.12967 0.26611 0.52163 0.22688 0.51763 0.26887 0.51803 0.28163 0.51179 0.24427 0.51221 0.24439 0.51036 0.23509 0.51545 0.26062 0.51889 0.29285 0.52207 0.23753 0.52079 0.24073 0.49570 0.18599 0.52110 0.26554 0.52086 0.26543 0.51186 0.23888 0.51170 0.23875 -0.5943 3.0236 -0.1285 3.0842 -99.6366 -65.1649 -62.8639 9.8902 3.0649 0.1329 -23.7481 10.7236 13.0246 9.8902 3.0649 0.1329 86.1274 7.8224 1.0184 4.6097 71.0398 -12.8822 1.5477 0.5663 -0.0536 -1.2519 -4065.0523 -457.4350 -119.3128 65.4681 80.2070 21.3449 11.4564 2.7266 1.8273 -536.7010 -476.8493 -95.1411 -3.8991 0.2406 -8.6150 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 0 142.0944 AuxInfo=1/0/N:8,6,11,7,9,5,10,4,2,3,1/CRV:7.3,11.1/rA:26O1NNNCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s2s3;s1s3s7;s4s8;s5;s6;s6;s7;s7;s2;s8;s8;s9;s9;s3;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.178452 0.000000 2.321471 2.461201 0.000000 8.876472 5.456021 7.785797 0.000000 3.773050 1.489698 2.843321 5.146437 0.000000 5.014670 2.492433 4.321180 3.923882 1.542755 0.000000 2.454292 2.503293 2.487518 6.466098 1.554543 2.569318 0.000000 6.328422 3.088914 5.278842 2.566073 2.583970 1.544600 3.954706 0.000000 3.716980 1.455407 1.501146 6.743859 2.441281 3.798182 2.943527 4.380848 0.000000 1.269269 2.913485 1.388114 7.741894 2.602885 3.949825 1.535993 5.184431 2.562582 0.000000 7.594929 4.453648 6.698176 1.476877 3.965614 2.582031 5.150381 1.552946 5.828789 6.505686 0.000000 4.035181 2.090677 3.086894 5.235442 1.110230 2.170054 2.179021 2.746346 2.624139 2.944568 4.237736 0.000000 5.085118 3.435917 4.869024 4.241111 2.168865 1.108862 2.701315 2.186788 4.600588 4.208330 2.866959 2.572683 0.000000 5.223577 2.701303 4.559164 4.173850 2.171566 1.112540 2.861232 2.186184 4.088121 4.196027 2.769597 3.081659 1.774584 0.000000 2.628928 3.457822 3.301989 6.707779 2.214370 2.928392 1.104957 4.284541 3.858786 2.139006 5.388666 2.474500 2.633287 3.393422 0.000000 2.838390 2.896048 3.069712 6.595132 2.193868 2.720848 1.109520 4.228752 3.534120 2.141164 5.191285 3.090820 2.836804 2.575341 1.771731 0.000000 4.408049 1.030835 2.842046 5.624296 2.094858 2.708289 2.777212 3.428730 2.079553 3.218107 4.553648 2.969172 3.676916 2.475145 3.824049 2.763783 0.000000 6.493111 2.694270 5.072957 2.827327 2.762528 2.174159 4.259912 1.107542 3.934628 5.265764 2.189600 2.951762 3.092913 2.577300 4.808275 4.544571 3.011976 0.000000 6.484121 3.555496 5.493621 2.813612 2.870231 2.181944 4.231313 1.110376 4.622452 5.386867 2.182944 2.586300 2.502266 3.100261 4.369391 4.734196 4.138669 1.778861 0.000000 4.420480 2.105287 2.126701 7.241078 3.395218 4.595316 3.882017 5.056074 1.104439 3.374009 6.416584 3.668401 5.495732 4.709210 4.867484 4.285154 2.353315 4.421507 5.400780 0.000000 4.192089 2.091600 2.136455 6.734921 2.766549 4.119490 3.465268 4.446399 1.108928 3.113079 5.970311 2.481177 4.857241 4.649559 4.173455 4.269363 2.962707 4.000017 4.430719 1.792820 0.000000 2.499444 3.389112 1.025032 8.757548 3.857827 5.345474 3.406757 6.268925 2.190127 2.048635 7.704013 4.002992 5.874420 5.566487 4.116070 3.938379 3.715223 6.008618 6.442799 2.458847 2.637534 0.000000 7.685963 5.067297 7.108334 2.101116 4.282189 2.810317 5.249195 2.188887 6.422030 6.707905 1.108030 4.514119 2.647177 3.059007 5.274143 5.262230 5.192247 3.102925 2.542123 7.122902 6.557275 8.128389 0.000000 7.702797 4.510787 6.795828 2.101751 4.216195 2.809883 5.280855 2.183557 5.951328 6.619561 1.108223 4.734781 3.216307 2.539030 5.650518 5.103830 4.356600 2.538742 3.095576 6.417834 6.276622 7.796108 1.771749 0.000000 9.116489 5.852960 8.071377 1.025198 5.418269 4.300503 6.751898 2.889759 7.042881 8.008026 2.112207 5.302203 4.486855 4.766925 6.876170 7.017597 6.177184 3.250388 2.727277 7.617234 6.883028 9.026683 2.431405 2.989387 0.000000 9.116744 5.382597 7.792341 1.025291 5.353703 4.290537 6.763721 2.871387 6.615959 7.923043 2.110878 5.465121 4.823148 4.460186 7.145783 6.896655 5.511259 2.721960 3.210420 6.972424 6.605554 8.723736 2.989378 2.441325 1.693745 0.000000 2.9420286 0.4127783 0.3728587 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= 137 138 138 138 138 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4656 NPrTT= 23281 LenC2= 4334 LenP2D= 14957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.18D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -514.250330508218 -514.222328594423 0.028001913795 -514.444515628254 -0.222187033831 -514.369568024094 0.074947604161 -514.509978638593 -0.140410614500 -514.537516231395 -0.027537592802 -514.537766135392 -0.000249903997 -514.537857336645 -0.000091201252 -514.537864436918 -0.000007100273 -514.537732184837 0.000132252081 -514.537732090403 0.000000094434 -514.537732305914 -0.000000215511 -514.537732381506 -0.000000075592 -514.537732395195 -0.000000013688 -514.537732395581 -0.000000000387 -514.537732395587 -0.000000000005 -514.537732395582 0.000000000005 -514.537732396 17 5.128329215504e+02 -2.479091489466e+03 8.121421995526e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 402653184 MDV= 353860718 LenX= 353860718 LenY= 353840677 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.33828550e-01 1.18958656e+00 -5.05669051e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.046654364 -0.025596742 -0.002733919 0.002820473 0.017203167 -0.012867820 0.016693045 -0.004328387 0.002528102 -0.016657416 0.003765475 -0.000597158 -0.007525229 -0.013355146 0.011066841 0.000031184 0.006332861 -0.007096238 -0.000958385 -0.003348662 -0.009596895 0.002347522 -0.011877518 0.007094978 -0.008789176 0.012346510 0.004714534 -0.028814171 0.014122679 0.003238157 0.003915138 0.002852429 -0.003908338 0.000339015 0.004570598 -0.005394861 -0.000258081 -0.006768985 -0.002664840 0.001930490 -0.001428864 0.007790370 0.003368695 -0.006291503 -0.000431329 -0.002130764 -0.003222418 0.005928516 -0.003302041 0.000547679 0.011753745 0.003217862 0.005185946 0.001619645 -0.000860656 0.001964004 -0.007475346 -0.001546321 0.007149288 0.003345205 -0.009337362 0.003009749 -0.007453287 0.009087054 -0.000527033 -0.000757060 -0.001722578 -0.007012230 -0.002519429 -0.000112304 -0.002406635 0.006906203 -0.005002238 -0.000885619 -0.011210224 -0.003388120 0.007999355 0.008720449 0.046654364 0.009620918 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -514.551606440168 -514.551619102338 -0.000012662170 -514.551618375230 0.000000727108 -514.551619253961 -0.000000878731 -514.551619268239 -0.000000014278 -514.551619272822 -0.000000004584 -514.551619272872 -0.000000000050 -514.551619272870 0.000000000003 -514.551619273 8 5.120190749146e+02 -2.451325648961e+03 7.988684325815e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194007. IVT= 79082 IEndB= 79082 NGot= 402653184 MDV= 353860718 LenX= 353860718 LenY= 353840677 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= 9870 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 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 -18.723517 -14.021516 -14.002678 -13.968264 -9.997543 -9.974181 -9.943485 -9.917128 -9.906198 -9.903002 -9.888342 -0.937896 -0.873431 -0.808486 -0.794098 -0.725123 -0.684114 -0.623695 -0.611635 -0.555458 -0.536225 -0.520666 -0.463933 -0.450030 -0.438933 -0.429945 -0.419719 -0.399321 -0.393039 -0.385154 -0.372180 -0.344456 -0.341695 -0.334267 -0.318148 -0.314129 -0.305280 -0.295749 -0.285465 -0.213260 -0.199512 -0.193905 -0.170502 -0.018925 0.054182 0.062039 0.065392 0.082907 0.092574 0.099888 0.110266 0.124739 0.129528 0.136223 0.139062 0.146029 0.151098 0.155878 0.163031 0.176788 0.185390 0.188664 0.197953 0.207304 0.214207 0.221940 0.230546 0.253114 0.254729 0.268429 0.272835 0.297530 0.305177 0.322290 0.325581 0.334495 0.338704 0.352367 0.363436 0.378328 0.391668 0.402414 0.421838 0.437086 0.446546 0.457204 0.475294 0.490800 0.506587 0.515065 0.521598 0.541004 0.571365 0.622405 0.626605 0.671214 0.695895 0.709228 0.744004 0.787178 0.789377 0.820255 0.841299 0.858947 0.880131 0.895921 0.918840 0.941836 0.951173 0.961480 0.983239 0.989008 1.005242 1.032579 1.061600 1.078394 1.097752 1.100163 1.128253 1.150375 1.207248 1.222490 1.244055 1.318323 1.397459 1.410705 1.502654 1.526328 1.694545 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0.00728 0.01673 -0.02306 0.07033 -0.00017 0.01301 0.00504 0.04633 -0.00408 -0.09000 -0.71924 0.42066 -0.04147 -0.02703 -0.20568 -0.23417 -0.63705 -0.86209 0.68423 -0.54044 -0.21206 0.50955 -0.06535 0.53162 0.34104 0.38559 -0.49000 0.03687 0.36225 -0.38758 0.17212 -0.08454 0.55800 -0.21113 0.09541 -0.15464 -0.12060 -0.38396 -0.05245 0.12413 -0.23337 -0.08453 0.02897 0.03135 -0.02279 0.06098 -0.24700 0.02368 0.07971 -0.08753 0.10587 -0.22795 0.48985 -0.07659 0.10283 -0.10837 -0.26095 -0.60377 0.02263 -0.91453 -0.62232 0.29262 -1.14534 -0.58824 -0.34038 -0.46339 0.03702 0.03437 -0.21192 -0.11833 -0.12650 -0.16267 0.10171 1.01665 1.38743 0.06258 0.12777 -0.64093 0.14280 -0.04699 0.30195 0.08421 0.07745 0.16160 0.24042 -0.03707 0.08195 -0.01174 -0.03108 -0.34783 0.15387 0.20217 -0.32807 0.03370 -0.01826 -0.00496 0.00773 -0.00537 -0.02315 -0.02121 -0.02594 0.00378 -0.05254 0.00474 0.00246 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13252 0.85920 0.97251 0.85693 1.12019 1.22039 1.03578 0.28810 0.39924 0.38558 1.15936 0.83098 0.83680 0.74669 1.07814 1.02002 0.95081 0.30144 0.22955 0.12394 1.15923 0.83112 0.82927 0.69393 0.96555 0.95684 1.17408 0.15319 0.09817 0.48754 1.15931 0.83120 0.83568 0.74032 1.08623 0.99322 0.99557 0.43404 0.24373 0.22604 1.17438 0.81411 0.72918 0.56890 0.88297 0.80064 0.89690 0.03838 0.00733 0.17699 1.17430 0.81417 0.72348 0.63546 0.85852 0.89732 0.90321 0.04008 0.17843 0.19627 1.17426 0.81414 0.72632 0.63235 0.85344 0.90217 0.92785 0.05524 0.18551 0.22986 1.17432 0.81419 0.72576 0.60737 0.85507 0.89998 0.89780 0.04572 0.17071 0.16151 1.17437 0.81429 0.74083 0.63601 0.76620 0.86922 0.96746 0.09444 0.11501 0.23499 1.17459 0.81413 0.79154 0.24681 0.90193 0.83980 0.72275 0.11195 0.06878 0.17613 1.17435 0.81430 0.72963 0.61772 0.80878 0.88710 0.92049 0.07455 0.16533 0.22245 0.51672 0.25781 0.51254 0.27958 0.51183 0.30045 0.50772 0.24725 0.50702 0.25913 0.50312 0.23721 0.51089 0.26950 0.51313 0.30419 0.51636 0.25024 0.51458 0.24896 0.49063 0.19192 0.51575 0.27876 0.51563 0.27917 0.50374 0.23493 0.50367 0.23461 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 O N N N C C C C C C C H H H H H H H H H H H H H H H -0.270444 -0.277741 -0.348907 -0.545348 -0.089760 -0.421250 -0.501141 -0.352411 -0.412836 0.151595 -0.414705 0.225470 0.207884 0.187720 0.245032 0.233844 0.259665 0.219610 0.182687 0.233396 0.236460 0.317450 0.205482 0.205200 0.261325 0.261722 0.00000 -6.48615889e-01 1.26678053e+00 -1.30435106e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6486 3.2198 -0.0332 3.6175 -94.8962 -65.6501 -63.4084 10.3364 5.7892 0.4602 -20.2446 9.0015 11.2432 10.3364 5.7892 0.4602 35.5905 9.0318 2.9960 1.2916 80.6692 -21.2558 -0.9082 1.1292 1.5434 -3.6750 -4021.8174 -465.2965 -125.8725 53.3924 172.9531 25.4968 -0.2384 9.3990 -6.3242 -575.7579 -508.7020 -97.8043 -3.9136 3.8064 -5.0124 0 -514.5516193 7.683E-9 3.393E-5 -15.0513789,6.6923711,8.3590078,7.6848432,4.3041631,0.3421493 C01 [X(C7H15N3O1)] -0.6486159 1.2667805 -0.0130435 @ 0.000068464 -0.000022635 0.000005560 -0.000063615 0.000019497 -0.000000619 -0.000049288 0.000016595 -0.000047155 -0.000094521 0.000005031 0.000026305 -0.000019465 -0.000087329 0.000002750 -0.000000916 0.000050925 -0.000009814 -0.000001109 0.000016701 -0.000034520 -0.000034509 -0.000047318 0.000044453 0.000096604 0.000038688 0.000003012 -0.000082686 0.000049905 0.000003408 0.000122026 -0.000020487 -0.000004235 0.000009697 0.000031285 -0.000020500 0.000023804 -0.000009426 -0.000006795 0.000000812 -0.000011204 -0.000000053 0.000010224 0.000002987 0.000000245 -0.000006134 -0.000011512 0.000009094 0.000003916 -0.000007598 0.000046946 0.000004958 0.000015240 -0.000006819 -0.000001508 0.000024936 -0.000012843 -0.000012313 -0.000026751 0.000033598 -0.000008984 -0.000001982 0.000012022 0.000004869 -0.000003577 0.000002853 0.000005529 -0.000001592 -0.000022775 -0.000002577 -0.000029263 0.000002790 -0.000000013 -0.000021361 -0.000025185 0.000026733 0.000030246 -0.000001722 142.0944 AuxInfo=1/0/N:8,6,11,7,9,5,10,4,2,3,1/CRV:7.3,11.1/rA:26O1NNNCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s2s3;s1s3s7;s4s8;s5;s6;s6;s7;s7;s2;s8;s8;s9;s9;s3;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000127032 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H15N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.0944 0 1 AuxInfo=1/0/N:8,6,11,7,9,5,10,4,2,3,1/CRV:7.3,11.1/rA:26O1NNNCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s2s3;s1s3s7;s4s8;s5;s6;s6;s7;s7;s2;s8;s8;s9;s9;s3;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26096.inp" -scrdir="/scratch/" chk=000127032-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000127032 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 16 14 14 14 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 14.0030740 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 2 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 (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| 0.000118 0.000039 0.023808 0.005691 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.969288e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 625.8865153363 140 324 140 43 43 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 26 26 26 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 0 142.0944 AuxInfo=1/0/N:8,6,11,7,9,5,10,4,2,3,1/CRV:7.3,11.1/rA:26O1NNNCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s2s3;s1s3s7;s4s8;s5;s6;s6;s7;s7;s2;s8;s8;s9;s9;s3;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.178452 0.000000 2.321472 2.461201 0.000000 8.876471 5.456021 7.785797 0.000000 3.773049 1.489699 2.843321 5.146438 0.000000 5.014670 2.492433 4.321181 3.923881 1.542756 0.000000 2.454292 2.503293 2.487518 6.466098 1.554542 2.569319 0.000000 6.328421 3.088914 5.278842 2.566073 2.583970 1.544599 3.954706 0.000000 3.716979 1.455408 1.501145 6.743859 2.441281 3.798182 2.943527 4.380849 0.000000 1.269269 2.913486 1.388114 7.741894 2.602885 3.949825 1.535994 5.184431 2.562581 0.000000 7.594929 4.453648 6.698176 1.476877 3.965614 2.582030 5.150381 1.552946 5.828789 6.505686 0.000000 4.035180 2.090677 3.086894 5.235442 1.110229 2.170054 2.179021 2.746346 2.624139 2.944568 4.237736 0.000000 5.085118 3.435917 4.869024 4.241111 2.168865 1.108862 2.701315 2.186788 4.600588 4.208330 2.866959 2.572683 0.000000 5.223577 2.701304 4.559164 4.173850 2.171567 1.112540 2.861232 2.186184 4.088121 4.196028 2.769597 3.081660 1.774584 0.000000 2.628928 3.457823 3.301989 6.707779 2.214369 2.928392 1.104958 4.284540 3.858786 2.139007 5.388666 2.474499 2.633287 3.393422 0.000000 2.838390 2.896048 3.069712 6.595133 2.193868 2.720849 1.109520 4.228753 3.534119 2.141164 5.191285 3.090820 2.836805 2.575341 1.771731 0.000000 4.408049 1.030835 2.842046 5.624296 2.094858 2.708290 2.777213 3.428730 2.079553 3.218108 4.553648 2.969173 3.676916 2.475145 3.824050 2.763783 0.000000 6.493111 2.694269 5.072957 2.827328 2.762529 2.174159 4.259912 1.107543 3.934628 5.265764 2.189600 2.951763 3.092912 2.577300 4.808274 4.544571 3.011975 0.000000 6.484121 3.555496 5.493621 2.813612 2.870231 2.181943 4.231313 1.110375 4.622452 5.386867 2.182944 2.586300 2.502265 3.100261 4.369390 4.734196 4.138668 1.778862 0.000000 4.420480 2.105287 2.126700 7.241078 3.395218 4.595316 3.882016 5.056074 1.104439 3.374009 6.416583 3.668401 5.495732 4.709210 4.867484 4.285153 2.353315 4.421507 5.400780 0.000000 4.192089 2.091600 2.136455 6.734921 2.766549 4.119490 3.465269 4.446400 1.108928 3.113079 5.970311 2.481177 4.857241 4.649560 4.173455 4.269363 2.962708 4.000018 4.430720 1.792819 0.000000 2.499445 3.389111 1.025032 8.757548 3.857827 5.345474 3.406757 6.268925 2.190126 2.048635 7.704013 4.002992 5.874420 5.566487 4.116071 3.938379 3.715223 6.008618 6.442798 2.458846 2.637534 0.000000 7.685963 5.067297 7.108334 2.101116 4.282189 2.810317 5.249195 2.188887 6.422030 6.707905 1.108031 4.514119 2.647177 3.059007 5.274143 5.262231 5.192247 3.102926 2.542123 7.122902 6.557276 8.128389 0.000000 7.702797 4.510787 6.795828 2.101751 4.216195 2.809882 5.280855 2.183556 5.951328 6.619562 1.108222 4.734781 3.216307 2.539030 5.650518 5.103831 4.356599 2.538741 3.095576 6.417834 6.276622 7.796108 1.771749 0.000000 9.116489 5.852961 8.071377 1.025198 5.418270 4.300503 6.751898 2.889759 7.042882 8.008027 2.112208 5.302204 4.486856 4.766926 6.876171 7.017598 6.177185 3.250389 2.727277 7.617235 6.883029 9.026683 2.431406 2.989387 0.000000 9.116744 5.382597 7.792341 1.025291 5.353704 4.290537 6.763722 2.871388 6.615960 7.923044 2.110878 5.465122 4.823149 4.460187 7.145784 6.896656 5.511259 2.721961 3.210420 6.972425 6.605555 8.723736 2.989378 2.441325 1.693745 0.000000 C7H15N3O 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 0 142.0944 AuxInfo=1/0/N:8,6,11,7,9,5,10,4,2,3,1/CRV:7.3,11.1/rA:26O1NNNCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s2s3;s1s3s7;s4s8;s5;s6;s6;s7;s7;s2;s8;s8;s9;s9;s3;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.9420282 0.4127783 0.3728587 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= 4656 NPrTT= 23281 LenC2= 4334 LenP2D= 14957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.18D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 136 137 137 137 137 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -514.275913307115 -514.199451060902 0.076462246213 -514.446055084737 -0.246604023835 -514.395125298214 0.050929786523 -514.518257083396 -0.123131785182 -514.550860601518 -0.032603518122 -514.551370315692 -0.000509714174 -514.551454394719 -0.000084079027 -514.551457461900 -0.000003067181 -514.551577858753 -0.000120396853 -514.551577956105 -0.000000097353 -514.551577942548 0.000000013558 -514.551578016613 -0.000000074066 -514.551578027335 -0.000000010721 -514.551578027521 -0.000000000186 -514.551578027547 -0.000000000026 -514.551578027548 -0.000000000001 -514.551578028 17 5.120193043287e+02 -2.451326057615e+03 7.988686599226e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194243. IVT= 79318 IEndB= 79318 NGot= 402653184 MDV= 353860482 LenX= 353860482 LenY= 353840441 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= 9870 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50122549. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.15D-15 1.23D-09 XBig12= 1.15D+02 5.80D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.15D-15 1.23D-09 XBig12= 3.61D+01 1.69D+00. 78 vectors produced by pass 2 Test12= 5.15D-15 1.23D-09 XBig12= 1.11D-01 3.64D-02. 78 vectors produced by pass 3 Test12= 5.15D-15 1.23D-09 XBig12= 4.03D-05 6.71D-04. 37 vectors produced by pass 4 Test12= 5.15D-15 1.23D-09 XBig12= 1.80D-09 3.59D-06. 3 vectors produced by pass 5 Test12= 5.15D-15 1.23D-09 XBig12= 1.67D-13 4.29D-08. 1 vectors produced by pass 6 Test12= 5.15D-15 1.23D-09 XBig12= 1.10D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 353 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.002 -3.333 98.814 -0.471 0.189 74.951 164.322 -17.092 174.866 -2.312 3.784 128.477 (Enter /mnt/data/applications/G09/g09/l716.exe) PT800.300S Fri Jul 7 01:38:43 2017 -18.72351 -14.02150 -14.00267 -13.96827 -9.99754 -9.97417 -9.94348 -9.91713 -9.90620 -9.90299 -9.88834 -0.93789 -0.87342 -0.80848 -0.79410 -0.72512 -0.68411 -0.62369 -0.61163 -0.55546 -0.53622 -0.52066 -0.46393 -0.45003 -0.43893 -0.42994 -0.41972 -0.39932 -0.39304 -0.38515 -0.37218 -0.34445 -0.34169 -0.33427 -0.31815 -0.31413 -0.30528 -0.29575 -0.28546 -0.21326 -0.19951 -0.19390 -0.17050 -0.01892 0.05419 0.06204 0.06540 0.08291 0.09258 0.09989 0.11027 0.12474 0.12953 0.13623 0.13907 0.14603 0.15110 0.15588 0.16303 0.17679 0.18539 0.18867 0.19795 0.20731 0.21421 0.22194 0.23056 0.25312 0.25473 0.26845 0.27285 0.29754 0.30518 0.32230 0.32560 0.33451 0.33872 0.35238 0.36346 0.37835 0.39169 0.40242 0.42184 0.43711 0.44655 0.45721 0.47530 0.49080 0.50659 0.51508 0.52163 0.54100 0.57137 0.62241 0.62660 0.67122 0.69591 0.70923 0.74401 0.78720 0.78939 0.82027 0.84130 0.85895 0.88015 0.89592 0.91884 0.94184 0.95117 0.96148 0.98324 0.98901 1.00525 1.03258 1.06161 1.07840 1.09776 1.10017 1.12826 1.15038 1.20725 1.22249 1.24406 1.31834 1.39746 1.41071 1.50267 1.52633 1.69454 22.40918 22.50429 22.53006 22.58368 22.63032 22.66398 22.68060 31.46429 31.47306 31.49547 41.56855 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 O N N N C C C C C C C H H H H H H H H H H H H H H H -0.270450 -0.277777 -0.348999 -0.545352 -0.089525 -0.421187 -0.501264 -0.352431 -0.412752 0.151675 -0.414700 0.225406 0.207864 0.187688 0.245037 0.233853 0.259638 0.219604 0.182681 0.233380 0.236438 0.317444 0.205479 0.205198 0.261328 0.261725 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N N C C C C C C C -0.270450 -0.018139 -0.031555 -0.022299 0.135881 -0.025636 -0.022374 0.049854 0.057066 0.151675 -0.004024 0.00000 -6.44892459e-01 1.26624475e+00 -7.91859456e-02 1.20001819e+02 -3.33307580e+00 9.88136715e+01 -4.71479715e-01 1.88618018e-01 7.49514730e+01 -8.9253 -0.0003 0.0003 0.0005 3.8920 4.7925 45.4005 61.1497 71.6085 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.2608 61.0719 71.5814 113.6822 141.9190 151.6319 236.3483 254.2671 258.3555 271.4260 405.8509 414.9400 446.0916 487.6103 506.3237 556.0053 614.2285 656.3979 671.7686 730.4366 742.7687 798.3549 822.4486 849.5048 945.4322 965.0900 986.4390 1010.2067 1030.8192 1048.1346 1069.3213 1087.4356 1104.0815 1140.8932 1147.8028 1190.1354 1229.5938 1242.9539 1271.5895 1277.2499 1287.6683 1296.3547 1319.0904 1333.0075 1343.2636 1350.4331 1355.0173 1357.5753 1422.4497 1436.9279 1446.6081 1458.6346 1468.9499 1477.4910 1479.8081 1621.3423 1644.3959 2944.9881 2963.1935 2968.9560 2971.3510 2976.9882 2984.9651 3006.9845 3021.0126 3049.7515 3050.6736 3059.7518 3424.3197 3450.2239 3508.8650 3575.8717 4.2765 2.5604 2.2370 3.4013 3.5792 2.2788 3.1951 3.7217 1.2512 1.7304 4.6811 2.5276 2.9894 2.2350 3.0858 2.4867 1.5741 1.5732 1.8798 1.6121 1.6377 1.5475 2.9160 1.8253 1.6205 3.3728 1.5786 2.7503 3.2969 1.2444 3.1805 2.6362 3.8080 4.7534 1.5069 1.2844 1.3309 1.3415 1.2864 1.3183 1.6537 1.2897 1.3304 1.1823 1.2654 1.4149 1.4750 1.5978 1.6788 1.1442 1.2170 1.0760 1.1419 1.0967 1.1010 6.1043 1.0884 1.0646 1.0626 1.0665 1.0764 1.0610 1.0683 1.0944 1.1014 1.1043 1.1000 1.0961 1.0742 1.0446 1.0763 1.0973 0.0052 0.0056 0.0068 0.0259 0.0425 0.0309 0.1052 0.1418 0.0492 0.0751 0.4543 0.2564 0.3505 0.3131 0.4661 0.4529 0.3499 0.3994 0.4998 0.5068 0.5323 0.5811 1.1621 0.7761 0.8534 1.8509 0.9050 1.6537 2.0641 0.8054 2.1427 1.8367 2.7349 3.6454 1.1697 1.0718 1.1855 1.2211 1.2255 1.2672 1.6155 1.2770 1.3639 1.2378 1.3453 1.5203 1.5956 1.7350 2.0014 1.3920 1.5005 1.3489 1.4518 1.4106 1.4205 9.4544 1.7340 5.4402 5.4971 5.5387 5.5992 5.5403 5.6082 5.8305 5.9223 6.0515 6.0315 6.0462 7.4214 7.3262 7.8075 8.2667 1.9491 2.4348 1.7252 1.4030 1.1571 0.4902 3.6341 1.4628 54.7720 15.8031 4.1493 18.1411 5.9629 7.7481 7.3046 50.9852 347.3367 66.5287 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