Gaussian 09 GINC-KIMIK2024 CBGUSER 000171304 EM64L-G09RevD.01 24-Sep-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 182.11189999999993 0 1 AuxInfo=1/0/N:12,8,9,11,14,5,7,6,10,13,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:25OO1O1NCC3C3CCC3C3CC3C3HHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s1s8;s7;s4s6;s5;s2s4s10;s3s10;s5;s8;s8;s9;s9;s11;s12;s12;s12;s4;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31774.inp" -scrdir="/scratch/" chk=000171304.chk nprocshared=4 mem=7500MB #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 000171304 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 12 14 5 9 13 14 11 13 24 6 12 15 7 11 8 10 9 16 17 18 19 13 14 20 21 22 23 25 1.4336 1.4203 1.2292 1.2199 1.3662 1.378 1.0158 1.5222 1.5299 1.0982 1.4718 1.3433 1.5137 1.3538 1.5182 1.0977 1.0947 1.0948 1.097 1.5021 1.4741 1.0826 1.0961 1.0938 1.0962 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 11 11 13 1 1 1 6 6 12 5 5 7 6 6 8 7 7 7 9 9 16 1 1 1 8 8 18 7 7 13 4 4 6 5 5 5 21 21 22 2 2 4 3 3 10 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 9 13 24 24 6 12 15 12 15 15 7 11 11 8 10 10 9 16 17 16 17 17 8 18 19 18 19 19 13 14 14 6 20 20 21 22 23 22 23 23 4 10 10 10 25 25 111.4062 123.6972 117.567 118.7348 112.7638 105.475 107.2944 114.1531 108.5557 108.304 120.0991 121.3106 118.5612 116.5146 120.2786 123.1997 113.2499 107.7163 111.6753 108.711 107.0284 108.3342 108.0289 108.0396 110.6869 109.9221 112.4141 107.6673 119.7579 121.092 119.1387 121.9574 114.6201 123.4153 110.328 112.3197 110.9286 107.8172 106.5758 108.6539 123.0787 121.1822 115.7389 122.204 120.2191 117.5596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 5 13 13 24 24 11 11 24 24 1 1 12 12 15 15 1 1 1 6 6 6 15 15 15 5 5 11 11 5 5 7 7 6 6 6 10 10 10 6 6 8 8 7 7 7 16 16 16 17 17 17 7 7 14 14 7 7 13 13 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 5 5 5 9 9 9 11 11 11 11 13 13 13 13 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 11 11 11 11 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 6 12 15 8 18 19 6 20 6 20 2 10 2 10 7 11 7 11 7 11 21 22 23 21 22 23 21 22 23 8 10 8 10 4 20 4 20 9 16 17 9 16 17 13 14 13 14 1 18 19 1 18 19 1 18 19 2 4 2 4 3 25 3 25 52.264 177.4762 -67.2147 -71.6543 169.473 51.8174 -0.1092 178.9457 -179.7511 -0.6962 -179.8577 0.3099 -0.2198 179.9479 -16.6885 165.3019 -137.0391 44.9514 102.0575 -75.9521 50.5518 170.8711 -67.3138 174.8957 -64.785 57.0301 -64.0611 56.2582 178.0733 1.9563 -178.9766 -179.9799 -0.9127 178.4123 -0.5583 0.373 -178.5977 -20.1132 100.1371 -141.0264 160.8495 -78.9001 39.9364 1.1346 -177.6243 -179.863 1.3781 53.789 171.4576 -68.63 -65.8937 51.7749 171.6873 177.2938 -65.0376 54.8748 179.3279 -0.8363 -1.8888 177.947 179.935 1.4456 1.1685 -177.3209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 150 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5326 LenP2D= 18590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 7.34D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00372 0.00553 0.00910 0.01198 0.01414 0.01468 0.01732 0.01982 0.02064 0.02364 0.02509 0.03662 0.04163 0.04658 0.04991 0.05162 0.05471 0.05642 0.05801 0.06276 0.06717 0.08563 0.09354 0.09623 0.11531 0.12416 0.13929 0.15407 0.15956 0.16008 0.16010 0.16078 0.16766 0.18828 0.19931 0.20999 0.22704 0.23658 0.23753 0.24532 0.25356 0.28666 0.29398 0.29659 0.30419 0.30828 0.32026 0.33794 0.33888 0.33921 0.34115 0.34124 0.34224 0.34256 0.34395 0.34691 0.35779 0.36303 0.38693 0.39417 0.41269 0.41551 0.45257 0.50167 0.53624 0.57953 0.84441 0.94811 RFO step: Lambda=-4.81370248D-08. 1 2 0.00085651 0.00000079 0.00000075 0.00000018 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 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 2.78267 2.77224 2.38482 2.38188 2.58500 2.72593 1.93905 2.90365 2.90130 2.10943 2.72730 2.63121 2.89216 2.68111 2.90650 2.09271 2.08793 2.08210 2.10225 2.78959 2.80235 2.06660 2.08441 2.08663 2.08428 2.11165 1.92557 2.18870 2.11149 1.98300 1.93885 1.84109 1.87775 1.99750 1.89628 1.90854 2.13875 2.08627 2.05797 2.06021 2.11010 2.11287 1.95808 1.90124 1.93605 1.89617 1.90122 1.86854 1.92509 1.84541 1.91850 1.93829 1.93479 1.89962 2.11774 2.09319 2.07194 2.11802 2.03207 2.13309 1.89919 1.95252 1.92868 1.88387 1.89509 1.90312 2.05542 2.25440 1.97335 2.21076 2.07784 1.99434 0.90469 3.07851 -1.16876 -1.22246 2.96379 0.91616 -0.00099 3.13743 -3.14000 -0.00157 -3.13610 0.01119 0.00307 -3.13282 -0.30756 2.85625 -2.39009 0.77372 1.75471 -1.36467 0.91097 2.99085 -1.16829 3.04757 -1.15573 0.96832 -1.10390 0.97598 3.10003 0.00022 3.13914 3.11994 -0.02433 3.12716 -0.01108 0.00676 -3.13148 -0.26931 1.83074 -2.40003 2.87496 -1.30818 0.74424 0.03625 -3.07794 -3.10810 0.06090 0.86493 2.90499 -1.26410 -1.23806 0.80200 2.91609 3.01536 -1.22777 0.88633 3.11977 -0.02832 -0.04890 3.08619 -3.03395 0.13195 0.13433 -2.98296 0.00002 0.00004 0.00006 0.00000 -0.00002 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00006 0.00009 0.00020 0.00002 0.00010 -0.00019 -0.00003 0.00005 -0.00006 -0.00001 0.00004 0.00001 -0.00005 0.00009 0.00001 0.00001 -0.00003 -0.00002 -0.00003 -0.00005 -0.00002 -0.00003 -0.00003 0.00001 -0.00001 -0.00004 -0.00008 0.00005 0.00001 -0.00006 -0.00003 0.00000 0.00003 0.00008 -0.00010 0.00003 0.00003 -0.00006 0.00003 -0.00007 -0.00004 0.00011 0.00006 -0.00016 0.00016 -0.00009 0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00004 0.00007 -0.00001 0.00008 -0.00007 -0.00007 0.00003 0.00004 -0.00004 0.00001 0.00002 -0.00004 0.00002 0.00002 0.00008 -0.00012 0.00004 -0.00007 0.00001 0.00006 0.00018 0.00025 0.00030 0.00004 0.00005 -0.00001 0.00009 0.00015 -0.00026 -0.00019 -0.00036 -0.00028 -0.00004 0.00004 -0.00053 -0.00034 -0.00057 -0.00037 -0.00058 -0.00038 0.00003 -0.00004 0.00001 0.00004 -0.00002 0.00003 -0.00002 -0.00008 -0.00004 0.00060 0.00042 0.00041 0.00023 -0.00023 -0.00030 -0.00004 -0.00011 -0.00036 -0.00053 -0.00053 -0.00017 -0.00035 -0.00035 -0.00046 -0.00042 -0.00065 -0.00061 0.00009 0.00008 0.00014 0.00031 0.00030 0.00036 0.00034 0.00034 0.00039 0.00055 0.00046 0.00052 0.00043 0.00170 0.00156 0.00173 0.00159 0.00005 0.00008 -0.00003 -0.00001 -0.00009 -0.00005 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 -0.00005 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00003 -0.00005 -0.00003 0.00009 -0.00006 0.00007 -0.00009 -0.00012 0.00005 0.00007 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00004 0.00001 0.00003 -0.00003 0.00010 -0.00006 -0.00003 -0.00001 -0.00007 -0.00004 -0.00004 0.00002 0.00011 0.00002 -0.00010 0.00001 0.00009 0.00002 0.00002 -0.00004 0.00003 0.00005 0.00001 -0.00002 -0.00006 -0.00002 -0.00008 -0.00001 0.00009 -0.00002 -0.00002 0.00004 -0.00015 -0.00010 -0.00021 -0.00003 0.00001 0.00003 0.00001 -0.00009 -0.00002 -0.00013 -0.00005 -0.00002 -0.00002 0.00002 0.00021 0.00039 0.00024 0.00042 0.00015 0.00034 -0.00030 -0.00027 -0.00025 -0.00024 -0.00021 -0.00020 -0.00012 -0.00009 -0.00007 -0.00008 0.00040 -0.00026 0.00022 -0.00028 -0.00017 -0.00011 0.00000 -0.00017 -0.00025 -0.00022 -0.00064 -0.00072 -0.00069 -0.00023 -0.00035 0.00025 0.00014 0.00025 0.00016 0.00027 0.00031 0.00023 0.00034 0.00037 0.00029 0.00040 0.00017 0.00013 0.00028 0.00024 0.00073 0.00075 0.00062 0.00065 0.00011 0.00017 0.00017 0.00001 0.00001 -0.00024 -0.00001 0.00004 -0.00006 -0.00003 0.00003 0.00001 -0.00008 0.00008 -0.00004 0.00002 -0.00003 -0.00002 -0.00006 -0.00004 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00007 -0.00013 0.00002 0.00010 -0.00012 0.00004 -0.00009 -0.00008 0.00013 -0.00004 0.00003 0.00003 -0.00006 0.00002 -0.00011 0.00000 0.00011 0.00009 -0.00019 0.00026 -0.00015 -0.00002 0.00000 -0.00006 -0.00005 -0.00007 0.00001 0.00007 0.00008 -0.00010 0.00009 0.00002 -0.00005 0.00005 0.00000 -0.00001 0.00007 0.00002 -0.00005 -0.00004 0.00000 0.00000 -0.00013 0.00013 -0.00009 -0.00001 0.00010 0.00002 0.00015 0.00009 0.00001 0.00005 0.00001 0.00010 0.00006 -0.00028 -0.00032 -0.00041 -0.00030 -0.00006 0.00005 -0.00032 0.00005 -0.00033 0.00005 -0.00042 -0.00005 -0.00027 -0.00030 -0.00024 -0.00020 -0.00024 -0.00017 -0.00014 -0.00017 -0.00011 0.00053 0.00082 0.00016 0.00045 -0.00051 -0.00047 -0.00015 -0.00011 -0.00052 -0.00078 -0.00075 -0.00082 -0.00107 -0.00104 -0.00069 -0.00077 -0.00039 -0.00047 0.00033 0.00025 0.00041 0.00062 0.00053 0.00070 0.00071 0.00063 0.00079 0.00072 0.00058 0.00080 0.00066 0.00243 0.00231 0.00235 0.00224 2.78278 2.77241 2.38499 2.38190 2.58501 2.72569 1.93904 2.90368 2.90123 2.10940 2.72734 2.63121 2.89209 2.68118 2.90646 2.09273 2.08790 2.08209 2.10219 2.78955 2.80232 2.06656 2.08441 2.08663 2.08428 2.11158 1.92545 2.18872 2.11159 1.98288 1.93889 1.84100 1.87766 1.99763 1.89624 1.90857 2.13878 2.08621 2.05799 2.06010 2.11011 2.11298 1.95817 1.90105 1.93631 1.89602 1.90119 1.86854 1.92503 1.84537 1.91843 1.93830 1.93486 1.89971 2.11764 2.09327 2.07196 2.11798 2.03211 2.13309 1.89918 1.95259 1.92871 1.88381 1.89506 1.90313 2.05542 2.25427 1.97348 2.21067 2.07783 1.99444 0.90471 3.07866 -1.16866 -1.22245 2.96385 0.91618 -0.00090 3.13749 -3.14028 -0.00189 -3.13652 0.01089 0.00301 -3.13277 -0.30788 2.85630 -2.39041 0.77377 1.75429 -1.36471 0.91070 2.99055 -1.16853 3.04737 -1.15597 0.96814 -1.10404 0.97581 3.09992 0.00075 3.13996 3.12010 -0.02388 3.12665 -0.01155 0.00661 -3.13159 -0.26983 1.82995 -2.40077 2.87415 -1.30925 0.74321 0.03556 -3.07871 -3.10849 0.06043 0.86526 2.90524 -1.26369 -1.23744 0.80253 2.91679 3.01608 -1.22714 0.88712 3.12049 -0.02774 -0.04810 3.08685 -3.03152 0.13426 0.13669 -2.98072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000013 0.007539 0.000857 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.036831e-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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 12 14 5 9 13 14 11 13 24 6 12 15 7 11 8 10 9 16 17 18 19 13 14 20 21 22 23 25 1.4725 1.467 1.262 1.2604 1.3679 1.4425 1.0261 1.5365 1.5353 1.1163 1.4432 1.3924 1.5305 1.4188 1.5381 1.1074 1.1049 1.1018 1.1125 1.4762 1.4829 1.0936 1.103 1.1042 1.103 1.1174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 11 11 13 1 1 1 6 6 12 5 5 7 6 6 8 7 7 7 9 9 16 1 1 1 8 8 18 7 7 13 4 4 6 5 5 5 21 21 22 2 2 4 3 3 10 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 9 13 24 24 6 12 15 12 15 15 7 11 11 8 10 10 9 16 17 16 17 17 8 18 19 18 19 19 13 14 14 6 20 20 21 22 23 22 23 23 4 10 10 10 25 25 110.3272 125.403 120.9794 113.6175 111.0877 105.4869 107.587 114.4482 108.6487 109.3514 122.5412 119.5342 117.9129 118.0414 120.9001 121.0583 112.1898 108.9331 110.9275 108.6423 108.9318 107.0593 110.2996 105.7344 109.9217 111.0556 110.8551 108.8405 121.3377 119.9308 118.7134 121.3538 116.4287 122.2172 108.8156 111.8714 110.5053 107.9376 108.5809 109.0409 117.7668 129.1674 113.0648 126.6674 119.0512 114.2672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 5 5 5 13 13 24 24 11 11 24 24 1 1 12 12 15 15 1 1 1 6 6 6 15 15 15 5 5 11 11 5 5 7 7 6 6 6 10 10 10 6 6 8 8 7 7 7 16 16 16 17 17 17 7 7 14 14 7 7 13 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 5 5 5 9 9 9 11 11 11 11 13 13 13 13 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 11 11 11 11 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 6 12 15 8 18 19 6 20 6 20 2 10 2 10 7 11 7 11 7 11 21 22 23 21 22 23 21 22 23 8 10 8 10 4 20 4 20 9 16 17 9 16 17 13 14 13 14 1 18 19 1 18 19 1 18 19 2 4 2 4 3 25 3 51.8349 176.3857 -66.9649 -70.0419 169.8129 52.4924 -0.057 179.7617 -179.9087 -0.0901 -179.6854 0.6412 0.1759 -179.4975 -17.6217 163.651 -136.9418 44.3309 100.5377 -78.1895 52.1949 171.3633 -66.9378 174.6131 -66.2184 55.4804 -63.2488 55.9197 177.6185 0.0124 179.8593 178.7593 -1.3938 179.1733 -0.6347 0.3875 -179.4205 -15.4302 104.8936 -137.5114 164.7231 -74.9531 42.642 2.0769 -176.3529 -178.0809 3.4893 49.5569 166.4435 -72.4278 -70.9354 45.9512 167.0799 172.7676 -70.3458 50.7829 178.7499 -1.6229 -2.8016 176.8256 -173.8324 7.56 7.6967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.11189999999993 AuxInfo=1/0/N:12,8,9,11,14,5,7,6,10,13,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:25OO1O1NCC3C3CCC3C3CC3C3HHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s1s8;s7;s4s6;s5;s2s4s10;s3s10;s5;s8;s8;s9;s9;s11;s12;s12;s12;s4;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.303961 0.000000 6.293172 2.620616 0.000000 4.821254 2.293199 4.235638 0.000000 1.433594 5.592668 6.153112 3.770181 0.000000 2.461924 4.070888 4.811974 2.369368 1.522211 0.000000 2.840485 3.585800 3.574063 2.773330 2.594266 1.471754 0.000000 2.378370 4.903815 4.163721 4.283614 2.911508 2.539012 1.513734 0.000000 1.420275 6.090015 5.620757 5.017976 2.357675 2.811275 2.531893 1.518154 0.000000 4.187853 2.383146 2.361699 2.439878 3.833190 2.451146 1.353815 2.523579 3.789648 0.000000 3.701416 3.545818 5.017061 1.366217 2.499401 1.343339 2.420967 3.769075 4.140818 2.796686 0.000000 2.359237 6.380544 7.240236 4.336947 1.529852 2.561898 3.808145 4.207163 3.658964 4.920203 3.016548 0.000000 5.103851 1.229216 2.869383 1.377980 4.363624 2.841748 2.471416 3.896532 4.973185 1.502126 2.419576 5.189324 0.000000 5.100833 2.866309 1.219879 3.786225 5.056780 3.818098 2.463093 2.944066 4.407027 1.474070 4.270193 6.206213 2.566243 0.000000 2.048758 6.013554 6.642446 4.156211 1.098238 2.141785 3.173340 3.446558 2.639199 4.351867 2.902582 2.145203 4.810857 5.567898 0.000000 2.663348 5.237565 4.310605 4.741330 3.408514 3.096218 2.123129 1.097720 2.139859 2.936645 4.273126 4.428433 4.299166 3.146267 4.157851 0.000000 3.306676 5.061787 3.867352 4.835764 3.845656 3.388694 2.171110 1.094665 2.115757 2.760979 4.517141 5.230133 4.217414 2.715385 4.186069 1.777428 0.000000 2.044193 7.002950 6.226995 6.063800 3.287387 3.865415 3.466802 2.153132 1.094775 4.643461 5.204901 4.401061 5.931353 5.021323 3.549074 2.418392 2.477395 0.000000 2.078766 6.225761 5.888975 5.108710 2.564137 3.027128 2.890642 2.185893 1.096966 4.059679 4.233512 3.985868 5.127184 4.726148 2.376435 3.071395 2.448779 1.769408 0.000000 4.129408 4.359529 6.060831 2.066613 2.759295 2.139700 3.436468 4.675499 4.799405 3.876643 1.082588 2.817107 3.347315 5.349499 2.998605 5.164887 5.472476 5.849056 4.821498 0.000000 2.533628 7.435198 8.147846 5.409433 2.169571 3.499746 4.637236 4.753581 3.900832 5.844742 4.070708 1.096126 6.230140 7.059095 2.508703 4.938346 5.745222 4.438712 4.198918 3.824257 0.000000 3.333464 6.365447 7.595504 4.151958 2.192707 2.889779 4.310880 4.978406 4.518771 5.261385 2.861519 1.093837 5.230525 6.654731 2.486745 5.295858 5.957681 5.351388 4.676674 2.280320 1.769662 0.000000 2.678429 6.280339 7.077435 4.384677 2.177161 2.811209 3.863620 4.267719 3.984359 4.871644 3.224168 1.096154 5.142135 6.083598 3.066826 4.228586 5.351908 4.645211 4.549847 3.148470 1.757440 1.779057 0.000000 5.701706 2.541046 4.887323 1.015791 4.544403 3.263635 3.788801 5.298008 5.983914 3.373163 2.045209 4.902653 2.067977 4.620998 4.855046 5.737985 5.839106 7.041592 6.027086 2.288876 5.974944 4.513936 4.948200 0.000000 4.889040 3.959656 2.010866 4.644530 5.149440 4.155488 2.687969 2.550506 4.010052 2.208580 4.886013 6.363927 3.547754 1.098462 5.667191 2.625433 2.081012 4.413826 4.414929 5.963020 7.095576 6.963835 6.239601 5.550888 0.000000 1.2510637 0.5268271 0.3823076 -9.97416 -9.97324 -9.97315 -9.95647 -9.95324 -9.93255 -9.92353 -9.91945 -9.89942 -0.97884 -0.97709 -0.96162 -0.90385 -0.79039 -0.75270 -0.70918 -0.67998 -0.63354 -0.62072 -0.57923 -0.56028 -0.53447 -0.50632 -0.49081 -0.46545 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22.56018 22.57354 22.59126 22.62519 22.65614 22.71390 22.78530 31.45629 41.53892 41.55063 41.58383 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 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 -18.77593 -18.74808 -18.72850 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6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 1.13230 0.85942 0.94182 0.89926 1.24767 0.95672 1.24431 0.41354 0.12876 0.40237 1.13247 0.85919 0.97363 0.84681 1.05660 1.32174 1.02051 0.19960 0.41975 0.36349 1.13251 0.85913 0.98149 0.84642 1.09223 1.36658 0.91955 0.18684 0.41984 0.32917 1.15913 0.83106 0.83573 0.70464 1.00117 1.01138 1.13233 0.02816 0.17855 0.44056 1.17436 0.81401 0.74017 0.56887 0.88421 0.75956 0.93743 0.09221 0.00409 0.13545 1.17423 0.81386 0.74573 0.39392 0.90748 0.91017 0.82648 -0.11999 -0.14682 0.21725 1.17443 0.81370 0.75892 0.41527 0.94624 0.90757 0.71789 -0.12064 -0.04154 0.19884 1.17416 0.81415 0.72427 0.62955 0.89299 0.89062 0.93399 0.10208 0.14791 0.20643 1.17432 0.81413 0.74422 0.61028 0.85898 0.85946 0.90772 0.08771 0.13017 0.16731 1.17426 0.81381 0.74621 0.49711 0.93178 0.89652 0.81324 -0.12457 -0.00875 0.23288 1.17429 0.81404 0.75630 0.49664 0.84621 0.99523 0.79169 0.09731 0.16340 0.21322 1.17420 0.81427 0.72832 0.68912 0.91967 0.90106 0.91010 0.21506 0.17212 0.19844 1.17440 0.81396 0.78729 0.19029 0.87272 0.89209 0.77813 0.06199 0.21949 0.16484 1.17450 0.81387 0.78925 0.49671 0.87921 0.96346 0.69925 0.08256 0.16523 0.17282 0.52159 0.27261 0.51105 0.22906 0.51460 0.26554 0.51970 0.24301 0.52003 0.28477 0.52089 0.21807 0.51016 0.24090 0.51581 0.28524 0.51068 0.25083 0.49159 0.17026 0.52532 0.29279 6.6601 -1.7120 1.3781 7.0134 -113.1004 -64.5708 -80.5880 -0.9757 1.8994 0.3157 -27.0140 21.5156 5.4984 -0.9757 1.8994 0.3157 76.2308 -23.4080 -0.8497 3.2652 -16.3755 11.7622 -8.8776 2.2580 5.5106 2.6498 -2824.4584 -910.0321 -141.7901 -2.7918 3.7870 63.5650 -17.9071 4.8957 -5.0301 -595.1122 -409.5080 -206.4307 14.5189 1.5087 5.5121 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:12,8,9,11,14,5,7,6,10,13,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:25OO1O1NCC3C3CCC3C3CC3C3HHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s1s8;s7;s4s6;s5;s2s4s10;s3s10;s5;s8;s8;s9;s9;s11;s12;s12;s12;s4;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.462258 0.000000 6.425003 2.871820 0.000000 4.874207 2.317245 4.386157 0.000000 1.472526 5.716064 6.300913 3.803094 0.000000 2.481420 4.182794 4.936328 2.406658 1.536543 0.000000 2.874437 3.723367 3.697326 2.781827 2.613344 1.443227 0.000000 2.466433 5.038439 4.196978 4.311516 2.989745 2.549902 1.530466 0.000000 1.467007 6.246722 5.692714 5.064679 2.412731 2.817182 2.546759 1.538053 0.000000 4.282909 2.474871 2.453615 2.434837 3.912011 2.489765 1.418781 2.568220 3.863835 0.000000 3.758582 3.598485 5.167953 1.367925 2.531585 1.392375 2.429616 3.818809 4.197994 2.823829 0.000000 2.394329 6.462802 7.390801 4.348178 1.535300 2.582789 3.822415 4.299627 3.723732 4.979831 3.027986 0.000000 5.208892 1.261994 2.962450 1.442503 4.463910 2.928113 2.523999 3.933191 5.050428 1.476188 2.497663 5.273953 0.000000 5.172316 3.003533 1.260439 3.805677 5.124564 3.843305 2.512294 2.949455 4.451769 1.482941 4.305740 6.257946 2.545910 0.000000 2.099450 6.143229 6.784067 4.206448 1.116263 2.168852 3.193335 3.505153 2.694223 4.435603 2.952517 2.176915 4.922933 5.643021 0.000000 2.795671 5.367316 4.285891 4.801756 3.552067 3.162544 2.160680 1.107416 2.163540 2.964278 4.374441 4.606132 4.336229 3.084182 4.275954 0.000000 3.409503 5.170729 3.856184 4.827443 3.909304 3.377136 2.184284 1.104887 2.165428 2.785132 4.532489 5.312512 4.210147 2.727023 4.218166 1.779056 0.000000 2.059784 7.173443 6.296970 6.112267 3.331688 3.870562 3.494037 2.190260 1.101801 4.727995 5.260604 4.452444 6.010396 5.079495 3.601287 2.427443 2.584883 0.000000 2.121753 6.400184 5.979378 5.172418 2.607711 3.041281 2.917211 2.195779 1.112461 4.153312 4.299627 4.039952 5.227139 4.800749 2.412178 3.089270 2.460687 1.800883 0.000000 4.164096 4.413869 6.231044 2.097338 2.763693 2.181342 3.445311 4.726606 4.849216 3.915470 1.093596 2.791751 3.447074 5.397306 3.030036 5.275759 5.491211 5.893185 4.879784 0.000000 2.550529 7.526527 8.293722 5.424922 2.160132 3.512867 4.650395 4.844841 3.957328 5.909940 4.085278 1.103022 6.317713 7.115018 2.514207 5.118861 5.833099 4.483194 4.235578 3.802817 0.000000 3.378447 6.419529 7.748726 4.156518 2.199879 2.918953 4.320678 5.061978 4.585485 5.309378 2.863993 1.104199 5.311788 6.701028 2.513179 5.466921 6.018424 5.409206 4.731276 2.243318 1.784972 0.000000 2.700177 6.335348 7.211250 4.369445 2.181745 2.815546 3.863960 4.355927 4.035616 4.905690 3.213220 1.102955 5.196185 6.108273 3.098680 4.410103 5.438890 4.682020 4.595261 3.105226 1.791223 1.797335 0.000000 5.791626 2.447892 4.995576 1.026100 4.621161 3.338746 3.807537 5.337422 6.059159 3.346115 2.090234 4.964320 2.078384 4.608444 4.955004 5.808439 5.830129 7.115996 6.122056 2.384912 6.043183 4.575390 4.976347 0.000000 4.865839 4.101072 2.050668 4.621639 5.136355 4.098678 2.662573 2.473411 3.980866 2.193144 4.861451 6.323969 3.514038 1.117435 5.680311 2.410597 2.096233 4.401364 4.444796 5.944753 7.059326 6.928089 6.160304 5.511160 0.000000 1.1985241 0.5108045 0.3689633 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5307 LenP2D= 18458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 7.88D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.908684019901 -666.895872571821 0.012811448081 -666.908067312431 -0.012194740611 -665.633845534320 1.274221778111 -667.153038949692 -1.519193415372 -667.178969647068 -0.025930697375 -667.209466563311 -0.030496916243 -667.212376503225 -0.002909939914 -667.212879682473 -0.000503179248 -667.212928205605 -0.000048523132 -667.212934465383 -0.000006259778 -667.212921085578 0.000013379805 -667.212921005659 0.000000079919 -667.212921355637 -0.000000349979 -667.212921535106 -0.000000179468 -667.212921556175 -0.000000021070 -667.212921557063 -0.000000000888 -667.212921557207 -0.000000000144 -667.212921557236 -0.000000000029 -667.212921557216 0.000000000020 -667.212921557 20 6.651344835591e+02 -3.350647467584e+03 1.122466504824e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 983040000 MDV= 895774519 LenX= 895774519 LenY= 895747834 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.62029252e+00 -6.73546390e-01 5.42198756e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.022699969 0.000807664 -0.017378469 -0.047773048 -0.027230977 0.000667385 -0.062257255 0.008200657 -0.003411339 0.015324632 -0.018351642 0.002007325 0.004520390 -0.017564547 -0.002643765 0.008191437 0.044196012 -0.003421661 0.050702166 -0.007277564 0.004537933 -0.007399912 0.006711389 0.005500724 -0.006786546 0.012252106 -0.000202399 -0.018192046 -0.016664686 0.000588692 -0.003946570 -0.027925349 0.002647837 0.000860971 -0.000653748 -0.003876554 0.006338565 0.049743952 -0.004033190 0.033879763 -0.011856554 0.001854820 0.002163414 -0.002272288 0.012146878 0.001054139 0.004387171 -0.004800807 -0.007175556 0.004592372 0.000552309 0.004253994 0.003452155 -0.002203726 -0.002032868 -0.001716293 0.010694764 0.006347498 -0.005023964 0.000080793 0.004207223 0.002344524 0.003391320 -0.001203397 -0.006101142 0.002471338 -0.003675861 0.000420471 -0.004320803 -0.009479898 -0.004117616 -0.000250525 0.009378796 0.009647896 -0.000598879 0.062257255 0.016271576 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -667.233672930945 -667.233701322975 -0.000028392030 -667.233700673607 0.000000649368 -667.233701615495 -0.000000941887 -667.233701739554 -0.000000124060 -667.233701751929 -0.000000012374 -667.233701752779 -0.000000000851 -667.233701752805 -0.000000000025 -667.233701752827 -0.000000000022 -667.233701752819 0.000000000008 -667.233701753 10 6.641187279579e+02 -3.319507668910e+03 1.107458214786e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 983040000 MDV= 895774519 LenX= 895774519 LenY= 895747834 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= 13203 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 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 -18.781108 -18.751804 -18.738372 -14.075532 -10.015958 -9.987175 -9.980672 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 1.13243 0.85931 0.94888 0.91709 1.22964 0.94111 1.23176 0.42195 0.15672 0.40828 1.13254 0.85914 0.97658 0.85993 1.05023 1.29001 1.03074 0.22641 0.41761 0.37424 1.13259 0.85908 0.98387 0.86267 1.06017 1.34907 0.93769 0.20286 0.43649 0.34281 1.15924 0.83100 0.83733 0.73707 0.99186 1.00378 1.10456 0.04379 0.20660 0.43918 1.17444 0.81401 0.73831 0.59698 0.87060 0.75154 0.92548 0.09164 0.01128 0.13705 1.17427 0.81389 0.74445 0.43085 0.90275 0.89822 0.82234 -0.12463 -0.14872 0.22786 1.17448 0.81376 0.75794 0.45725 0.92373 0.90917 0.70987 -0.11890 -0.05829 0.20154 1.17421 0.81416 0.72204 0.65580 0.88359 0.87909 0.93176 0.10479 0.14574 0.20522 1.17440 0.81413 0.74192 0.63367 0.84925 0.84268 0.89660 0.09218 0.13411 0.16963 1.17430 0.81389 0.74443 0.49951 0.90632 0.89082 0.82144 -0.14431 -0.04223 0.25083 1.17437 0.81407 0.76007 0.51582 0.84509 0.98168 0.76570 0.08687 0.15818 0.21036 1.17423 0.81429 0.72740 0.69706 0.91782 0.89361 0.90672 0.21437 0.16630 0.19440 1.17452 0.81393 0.78660 0.25073 0.84718 0.87744 0.76741 0.05186 0.19885 0.17295 1.17457 0.81392 0.78563 0.51992 0.86910 0.94271 0.69215 0.07447 0.17466 0.18567 0.51348 0.28074 0.50727 0.23684 0.50888 0.26044 0.51577 0.24860 0.51344 0.29314 0.51467 0.22653 0.50708 0.24481 0.51149 0.29293 0.50752 0.25362 0.48605 0.17383 0.51876 0.30197 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 O O O N C C C C C C C C C C H H H H H H H H H H H -0.247165 -0.217439 -0.167279 -0.354417 -0.111318 0.258709 0.229452 -0.516399 -0.348581 0.084985 -0.312214 -0.706193 0.058534 -0.232806 0.205778 0.255890 0.230681 0.235629 0.193417 0.258804 0.248102 0.195578 0.238859 0.340116 0.179277 0.00000 2.84191737e+00 -7.65569628e-01 5.21135097e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.2234 -1.9459 1.3246 7.5973 -114.9598 -65.5565 -81.1450 -0.6808 2.5053 0.2751 -27.7394 21.6639 6.0755 -0.6808 2.5053 0.2751 86.6354 -23.9300 -0.5031 10.0999 -20.6186 11.2499 -8.0974 2.2618 4.7295 2.9729 -2935.2520 -957.5985 -143.1945 3.1516 11.1203 71.4722 -19.9108 5.9413 -5.4967 -629.9064 -423.9571 -213.5781 12.5584 1.6627 5.2318 0 -667.2337018 4.001E-9 2.666E-5 -20.623565,16.1066129,4.5169521,-0.5061909,1.86264,0.2045337 C01 [X(C10H11N1O3)] 2.8419174 -0.7655696 0.5211351 @ 0.000053606 -0.000010011 -0.000044657 -0.000062319 -0.000008000 0.000005175 -0.000000979 -0.000009660 0.000020049 0.000008028 0.000023524 0.000020164 -0.000024866 -0.000040471 0.000026767 0.000015291 0.000015178 -0.000002610 0.000011972 0.000008507 -0.000026378 0.000008202 -0.000033038 0.000031298 -0.000051911 0.000052271 0.000045533 -0.000082329 0.000021604 0.000011377 -0.000014433 -0.000018947 -0.000004073 -0.000008962 0.000021455 0.000006372 0.000117586 -0.000039644 -0.000002178 0.000027503 0.000008953 -0.000002803 0.000004596 0.000005153 -0.000019604 0.000005485 -0.000010226 0.000000337 0.000011347 0.000008743 -0.000005042 -0.000004235 -0.000001785 -0.000000868 0.000005964 -0.000005936 -0.000021809 0.000008640 0.000012097 -0.000008542 0.000001234 0.000003880 -0.000013584 0.000008759 0.000004297 -0.000011397 0.000002365 0.000004095 -0.000006497 -0.000011233 0.000013475 -0.000005347 -0.000029307 -0.000025513 0.000008316 182.11189999999993 AuxInfo=1/0/N:12,8,9,11,14,5,7,6,10,13,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:25OO1O1NCC3C3CCC3C3CC3C3HHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s1s8;s7;s4s6;s5;s2s4s10;s3s10;s5;s8;s8;s9;s9;s11;s12;s12;s12;s4;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000171304 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:12,8,9,11,14,5,7,6,10,13,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:25OO1O1NCC3C3CCC3C3CC3C3HHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s1s8;s7;s4s6;s5;s2s4s10;s3s10;s5;s8;s8;s9;s9;s11;s12;s12;s12;s4;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19430.inp" -scrdir="/scratch/" chk=000171304-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 000171304 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000116 0.000027 0.012982 0.004281 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.645673e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 880.6970596466 162 380 162 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 25 25 25 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 0 182.11189999999993 AuxInfo=1/0/N:12,8,9,11,14,5,7,6,10,13,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:25OO1O1NCC3C3CCC3C3CC3C3HHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s1s8;s7;s4s6;s5;s2s4s10;s3s10;s5;s8;s8;s9;s9;s11;s12;s12;s12;s4;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.462259 0.000000 6.425003 2.871820 0.000000 4.874206 2.317245 4.386156 0.000000 1.472525 5.716064 6.300912 3.803093 0.000000 2.481420 4.182794 4.936328 2.406657 1.536543 0.000000 2.874438 3.723367 3.697325 2.781827 2.613344 1.443227 0.000000 2.466433 5.038440 4.196977 4.311516 2.989744 2.549902 1.530467 0.000000 1.467007 6.246722 5.692714 5.064679 2.412731 2.817182 2.546759 1.538052 0.000000 4.282909 2.474871 2.453614 2.434836 3.912010 2.489765 1.418780 2.568220 3.863835 0.000000 3.758582 3.598486 5.167952 1.367925 2.531585 1.392375 2.429616 3.818809 4.197994 2.823829 0.000000 2.394328 6.462801 7.390800 4.348177 1.535300 2.582789 3.822414 4.299626 3.723732 4.979831 3.027986 0.000000 5.208892 1.261994 2.962449 1.442503 4.463910 2.928113 2.523999 3.933191 5.050428 1.476188 2.497663 5.273953 0.000000 5.172316 3.003533 1.260439 3.805677 5.124563 3.843305 2.512294 2.949455 4.451769 1.482941 4.305740 6.257946 2.545910 0.000000 2.099450 6.143228 6.784066 4.206447 1.116262 2.168851 3.193335 3.505153 2.694223 4.435602 2.952517 2.176915 4.922932 5.643020 0.000000 2.795671 5.367316 4.285890 4.801756 3.552066 3.162545 2.160680 1.107416 2.163539 2.964278 4.374441 4.606131 4.336229 3.084182 4.275954 0.000000 3.409503 5.170729 3.856183 4.827443 3.909303 3.377136 2.184284 1.104887 2.165428 2.785132 4.532489 5.312512 4.210147 2.727023 4.218166 1.779055 0.000000 2.059785 7.173443 6.296969 6.112267 3.331687 3.870562 3.494038 2.190260 1.101800 4.727996 5.260604 4.452444 6.010396 5.079495 3.601287 2.427444 2.584884 0.000000 2.121752 6.400184 5.979377 5.172418 2.607709 3.041280 2.917211 2.195779 1.112461 4.153311 4.299626 4.039951 5.227138 4.800748 2.412177 3.089269 2.460687 1.800883 0.000000 4.164096 4.413869 6.231043 2.097338 2.763693 2.181342 3.445311 4.726606 4.849216 3.915469 1.093596 2.791751 3.447073 5.397305 3.030036 5.275759 5.491211 5.893185 4.879784 0.000000 2.550529 7.526527 8.293721 5.424922 2.160132 3.512867 4.650395 4.844841 3.957328 5.909939 4.085277 1.103022 6.317713 7.115017 2.514207 5.118861 5.833099 4.483193 4.235577 3.802817 0.000000 3.378447 6.419529 7.748726 4.156518 2.199880 2.918954 4.320679 5.061979 4.585485 5.309378 2.863993 1.104200 5.311788 6.701028 2.513180 5.466921 6.018424 5.409206 4.731276 2.243319 1.784973 0.000000 2.700177 6.335348 7.211250 4.369445 2.181745 2.815546 3.863960 4.355927 4.035616 4.905690 3.213220 1.102954 5.196185 6.108273 3.098680 4.410104 5.438890 4.682020 4.595260 3.105227 1.791222 1.797336 0.000000 5.791625 2.447892 4.995575 1.026100 4.621161 3.338746 3.807536 5.337422 6.059159 3.346114 2.090234 4.964319 2.078383 4.608444 4.955003 5.808438 5.830129 7.115996 6.122055 2.384912 6.043183 4.575390 4.976347 0.000000 4.865839 4.101073 2.050668 4.621640 5.136355 4.098679 2.662574 2.473411 3.980866 2.193145 4.861451 6.323969 3.514039 1.117436 5.680311 2.410597 2.096233 4.401364 4.444796 5.944753 7.059326 6.928090 6.160304 5.511160 0.000000 C10H11NO3 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 0 182.11189999999993 AuxInfo=1/0/N:12,8,9,11,14,5,7,6,10,13,4,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:25OO1O1NCC3C3CCC3C3CC3C3HHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s1s8;s7;s4s6;s5;s2s4s10;s3s10;s5;s8;s8;s9;s9;s11;s12;s12;s12;s4;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1985242 0.5108045 0.3689634 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= 5671 NPrTT= 29247 LenC2= 5307 LenP2D= 18458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 7.88D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.938796122565 -666.893273506015 0.045522616550 -666.918926353663 -0.025652847647 -665.277028324259 1.641898029404 -667.145395020473 -1.868366696214 -667.096591054398 0.048803966075 -667.170355747614 -0.073764693216 -667.232123162006 -0.061767414391 -667.233081346761 -0.000958184755 -667.233630164817 -0.000548818056 -667.233699255228 -0.000069090411 -667.233711858770 -0.000012603542 -667.233704849551 0.000007009220 -667.233704497271 0.000000352279 -667.233705118719 -0.000000621448 -667.233705152775 -0.000000034056 -667.233705198473 -0.000000045698 -667.233705201164 -0.000000002691 -667.233705201343 -0.000000000179 -667.233705201372 -0.000000000029 -667.233705201386 -0.000000000014 -667.233705201 21 6.641187218679e+02 -3.319507757795e+03 1.107458271079e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338987. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.26D-15 1.28D-09 XBig12= 4.61D+02 1.22D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.26D-15 1.28D-09 XBig12= 2.42D+02 2.25D+00. 75 vectors produced by pass 2 Test12= 7.26D-15 1.28D-09 XBig12= 7.87D-01 6.84D-02. 75 vectors produced by pass 3 Test12= 7.26D-15 1.28D-09 XBig12= 6.92D-04 2.03D-03. 53 vectors produced by pass 4 Test12= 7.26D-15 1.28D-09 XBig12= 9.74D-08 2.70D-05. 9 vectors produced by pass 5 Test12= 7.26D-15 1.28D-09 XBig12= 6.86D-12 1.88D-07. 2 vectors produced by pass 6 Test12= 7.26D-15 1.28D-09 XBig12= 1.16D-15 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 364 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.991 7.122 140.467 3.382 3.546 68.029 365.519 26.406 282.978 9.559 15.445 112.052 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1169.800S 2017-09-24T21:15:14.000+02:00 -18.78111 -18.75180 -18.73837 -14.07553 -10.01596 -9.98717 -9.98067 -9.97863 -9.96580 -9.96321 -9.94316 -9.93540 -9.92926 -9.90727 -0.96280 -0.95731 -0.94032 -0.89431 -0.78672 -0.74808 -0.70858 -0.67903 -0.63309 -0.61707 -0.58147 -0.55951 -0.52779 -0.50735 -0.48859 -0.45957 -0.45279 -0.43403 -0.42223 -0.41044 -0.40395 -0.38749 -0.37732 -0.37137 -0.36086 -0.35547 -0.34874 -0.34174 -0.33492 -0.32786 -0.30909 -0.28588 -0.27274 -0.22872 -0.21972 -0.20835 -0.18447 -0.11726 -0.05531 -0.03166 0.02385 0.04232 0.06461 0.07094 0.08068 0.08575 0.10335 0.10798 0.11213 0.12100 0.13995 0.14829 0.15063 0.15325 0.16198 0.16530 0.17575 0.18408 0.19050 0.20428 0.21092 0.23079 0.23580 0.24128 0.25482 0.26114 0.26321 0.28031 0.28527 0.29241 0.31017 0.31284 0.31699 0.32346 0.33060 0.34281 0.35977 0.37613 0.38335 0.39223 0.39872 0.41131 0.42408 0.44125 0.45149 0.45659 0.48079 0.48756 0.49615 0.50983 0.51981 0.52554 0.55353 0.55918 0.58863 0.61234 0.63782 0.69053 0.70136 0.74364 0.75757 0.76808 0.79212 0.80230 0.80939 0.82700 0.84206 0.86729 0.89125 0.90459 0.91877 0.93038 0.95444 0.97012 0.99282 1.02337 1.04732 1.05259 1.07086 1.08800 1.09519 1.10536 1.13154 1.15354 1.18841 1.20892 1.24110 1.27871 1.33911 1.41160 1.43435 1.70082 1.72222 1.72354 22.27503 22.50786 22.52056 22.55564 22.56905 22.57879 22.61430 22.64612 22.68070 22.75285 31.44434 41.52219 41.54750 41.57008 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 O O O N C C C C C C C C C C H H H H H H H H H H H -0.247161 -0.217429 -0.167279 -0.354393 -0.111333 0.258745 0.229435 -0.516377 -0.348613 0.085012 -0.312232 -0.706204 0.058493 -0.232821 0.205787 0.255888 0.230678 0.235634 0.193430 0.258800 0.248104 0.195579 0.238863 0.340115 0.179278 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N C C C C C C C C C C -0.247161 -0.217429 -0.167279 -0.014278 0.094453 0.258745 0.229435 -0.029810 0.080452 0.085012 -0.053432 -0.023659 0.058493 -0.053542 0.00000 -2.84923588e+00 -7.25088378e-01 -5.38809215e-01 1.70991061e+02 7.12173736e+00 1.40466877e+02 3.38230611e+00 3.54590149e+00 6.80288262e+01 -11.2693 -4.1128 0.0006 0.0007 0.0009 4.8546 42.1528 58.7161 74.8131 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.1399 58.6880 74.7947 137.0832 192.6734 212.8594 223.8262 258.6781 277.6373 299.8251 333.8288 395.7892 405.2285 425.6785 444.7598 479.0923 500.1786 551.6809 596.2839 653.1645 683.1979 739.9671 751.2060 780.7632 807.9146 847.6713 891.1264 898.8381 948.2156 953.6170 1002.6465 1030.4838 1046.3652 1061.8214 1095.2576 1118.7096 1156.5186 1214.0053 1222.8006 1238.8046 1259.0869 1295.2253 1304.6207 1321.7199 1324.2515 1371.0495 1390.5731 1400.5328 1409.9827 1430.1742 1450.0844 1462.7901 1470.8238 1477.8418 1501.8009 1579.5489 1602.3800 1662.8655 2881.0480 2894.8925 2947.0669 2991.2522 2999.8255 3053.6833 3086.1941 3097.0819 3110.4811 3158.8617 3499.8059 5.0993 3.9593 4.6383 2.8172 2.0099 4.9267 1.4276 3.8506 3.9015 2.5885 4.6664 6.8842 4.5048 4.9642 3.9734 4.4590 3.2893 4.1178 3.3306 2.5302 5.8089 2.6558 3.2115 2.2259 3.5766 3.2737 2.2791 1.4274 2.9967 1.9512 3.0857 2.2572 2.4227 2.0557 2.9025 2.8128 3.0341 1.2564 1.5610 1.4465 2.1880 2.1757 1.3872 1.7067 1.3887 1.2764 1.3540 1.7018 2.1502 1.5031 1.3782 1.0528 1.0933 1.0563 5.0592 7.2294 4.6954 6.8539 1.0816 1.0824 1.0696 1.0617 1.0357 1.0979 1.0961 1.0989 1.1012 1.0932 1.0781 0.0053 0.0080 0.0153 0.0312 0.0440 0.1315 0.0421 0.1518 0.1772 0.1371 0.3064 0.6354 0.4358 0.5300 0.4631 0.6030 0.4848 0.7384 0.6977 0.6360 1.5975 0.8568 1.0678 0.7995 1.3755 1.3860 1.0663 0.6794 1.5875 1.0455 1.8277 1.4122 1.5629 1.3655 2.0514 2.0741 2.3910 1.0910 1.3752 1.3079 2.0436 2.1505 1.3911 1.7566 1.4348 1.4137 1.5426 1.9667 2.5185 1.8114 1.7075 1.3272 1.3935 1.3592 6.7229 10.6272 7.1032 11.1662 5.2896 5.3445 5.4732 5.5968 5.4913 6.0321 6.1512 6.2102 6.2773 6.4270 7.7801 0.8525 0.4812 14.3365 1.2059 6.0954 2.6172 4.6214 2.6085 3.2008 0.8274 3.5798 0.7229 6.2282 2.8970 7.1476 6.5546 2.4808 6.0227 24.6289 22.2403 32.3387 5.4203 8.2205 85.8711 2.8819 4.0102 5.5104 4.0584 10.8336 0.9125 0.9529 11.1928 34.9897 4.6425 36.1152 9.2144 22.2679 10.9783 58.3532 4.4274 11.4971 8.0791 34.8150 10.4150 1.3267 10.6868 24.1650 27.5290 83.9880 3.3575 1.4223 7.9545 7.3657 27.5334 134.8376 51.2805 109.6453 498.9583 100.8843 52.3329 71.6702 10.8404 17.1285 17.6297 29.9298 23.3407 24.4728 4.6855 59.2279 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.02 -0.08 0.00 0.02 -0.18 -0.01 -0.03 0.33 0.00 0.00 -0.09 -0.01 -0.03 0.07 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.01 0.00 -0.09 0.01 -0.05 -0.16 0.00 0.00 -0.02 0.00 0.00 -0.03 0.07 0.08 0.28 0.00 0.01 -0.09 -0.02 -0.01 0.08 -0.09 -0.19 0.11 -0.07 0.03 -0.10 0.01 -0.02 -0.09 0.00 -0.02 -0.28 0.06 -0.16 -0.15 0.00 0.00 -0.02 0.06 0.04 0.32 0.08 0.02 0.44 0.15 0.25 0.25 0.01 0.01 -0.13 -0.04 0.01 -0.07 -0.03 0.01 -0.10 -0.01 -0.02 0.18 -0.02 0.04 -0.20 0.00 0.01 -0.17 -0.01 -0.02 0.01 0.00 0.00 -0.03 -0.01 -0.01 0.08 -0.01 -0.02 0.10 0.05 -0.02 -0.07 -0.01 -0.02 0.08 0.00 0.01 -0.19 0.06 0.05 0.17 -0.01 -0.01 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