Gaussian 09 GINC-KIMIK2071 CBGUSER 000250353 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.1381999999998 0 1 AuxInfo=1/0/N:19,20,17,15,12,11,16,13,18,14,10,9,8,7,2,5,6,3,4,1/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:28OOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s4;s5s6;s1;s7s9;s10;s9;s8s11;s1;s12s13;s14;s14;s2s16;s17;s18s19;s11;s12;s15;s16;s17;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7716.inp" -scrdir="/scratch/" chk=000250353.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000250353 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 5 6 7 8 9 9 10 11 11 12 12 13 14 14 15 16 16 17 17 18 19 19 20 9 14 18 28 7 7 8 8 10 13 10 12 11 13 21 15 22 15 16 17 23 18 24 19 25 20 20 26 27 1.3575 1.4184 1.3668 0.9926 1.2197 1.2144 1.2197 1.2178 1.4741 1.4738 1.4213 1.4123 1.4032 1.3971 1.1059 1.3828 1.093 1.4157 1.3919 1.3973 1.0996 1.4058 1.0876 1.3996 1.089 1.4063 1.3966 1.0926 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 18 3 3 4 5 5 6 1 1 10 7 7 9 10 10 13 9 9 15 8 8 11 1 1 16 12 12 13 14 14 18 14 14 19 2 2 16 17 17 20 18 18 19 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 28 4 10 10 6 13 13 10 12 12 9 11 11 13 21 21 15 22 22 11 15 15 16 17 17 13 23 23 18 24 24 19 25 25 16 20 20 20 26 26 19 27 27 120.7238 112.4899 125.6071 116.5723 117.8202 125.3632 117.1444 117.4924 114.4045 125.0268 120.5385 121.6492 119.0197 119.3311 119.4935 119.8093 120.6972 119.6514 120.1434 120.2017 119.7598 119.1647 121.0752 121.4536 114.2344 124.0457 119.9053 121.0405 119.0541 116.0944 123.295 120.577 117.7994 120.4314 121.7547 114.9384 122.769 122.2919 120.9536 119.3923 119.6538 118.8112 120.8251 120.3623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 28 28 3 3 4 4 5 5 6 6 1 1 12 12 1 1 10 10 7 7 9 9 10 10 21 21 9 9 22 22 8 8 11 11 1 1 17 17 1 1 16 16 14 14 24 24 14 14 25 25 2 2 16 16 17 17 26 26 1 1 1 1 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 14 14 18 18 10 10 10 10 13 13 13 13 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 10 12 16 17 16 20 9 11 9 11 11 15 11 15 7 11 7 11 15 22 15 22 13 21 13 21 8 15 8 15 13 23 13 23 12 23 12 23 18 24 18 24 19 25 19 25 2 20 2 20 20 26 20 26 19 27 19 27 18 27 18 27 -172.0294 9.9669 55.1578 -130.5409 178.516 -1.7836 175.3823 -4.6408 -4.8325 175.1444 179.8477 -0.3395 -0.1772 179.6356 1.0603 -178.9165 179.1623 -0.8145 178.4878 -0.8321 0.5986 -178.7213 -179.5605 0.4781 0.417 -179.5445 179.9968 0.1876 -0.0421 -179.8513 0.0106 -179.8817 179.3301 -0.5622 179.7812 -0.3244 -0.4085 179.4859 173.641 -4.2586 -0.0853 -177.985 -173.7384 4.9038 0.3941 179.0362 179.7803 0.0784 -2.2588 178.0392 -0.7027 179.5135 -179.3258 0.8903 179.9351 0.3676 -0.3863 -179.9538 0.7046 -179.7258 -179.5121 0.0575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 168 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 28 28 28 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= 9316 NPrTT= 49272 LenC2= 7955 LenP2D= 26185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.39D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00714 0.01565 0.01574 0.01647 0.01760 0.01940 0.01995 0.02017 0.02045 0.02066 0.02071 0.02083 0.02103 0.02105 0.02108 0.02112 0.02118 0.02119 0.02150 0.02151 0.02277 0.02485 0.09888 0.10787 0.15153 0.15850 0.15971 0.15999 0.16000 0.16007 0.16021 0.16197 0.19976 0.21523 0.21996 0.22868 0.23100 0.23692 0.24474 0.24795 0.24979 0.24992 0.25032 0.25054 0.25262 0.26273 0.29825 0.30680 0.33336 0.33744 0.34467 0.34522 0.34935 0.35116 0.35289 0.36101 0.39022 0.41149 0.41470 0.41817 0.42495 0.43304 0.43811 0.45059 0.45175 0.45740 0.46521 0.46973 0.48484 0.49286 0.51022 0.54660 0.59055 0.72040 0.91039 0.95789 0.97481 RFO step: Lambda=-3.60708539D-08. 1 2 0.00081620 0.00000037 0.00000026 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 2.61460 2.71133 2.64679 1.86949 2.44385 2.42994 2.44204 2.43863 2.80504 2.79508 2.70197 2.68663 2.65593 2.65602 2.06554 2.64787 2.06525 2.67209 2.65835 2.66167 2.06537 2.67152 2.06608 2.66957 2.06458 2.67929 2.66854 2.06840 2.07281 2.11338 1.94406 2.17497 2.03727 2.07048 2.17061 2.05313 2.05945 2.06213 2.15260 2.06845 2.13237 2.03791 2.11291 2.07332 2.10071 2.10916 2.10845 2.07926 2.09546 2.07834 2.08352 2.12133 2.09883 2.03535 2.14438 2.08140 2.11932 2.08246 2.05974 2.13318 2.08998 2.05829 2.09303 2.13175 2.02649 2.14863 2.10805 2.11204 2.08618 2.08497 2.08375 2.10190 2.09750 -2.94310 0.19979 1.09656 -2.14540 3.10660 -0.03028 2.59624 -0.54401 -0.57670 2.56622 3.12695 -0.01604 -0.01505 3.12515 -0.02501 3.11519 3.11535 -0.02763 -3.14083 0.00614 0.00206 -3.13416 -3.10937 0.03094 0.03354 -3.10933 3.12591 -0.01426 -0.01440 3.12862 0.01666 -3.12695 -3.13037 0.00921 3.13234 -0.00728 -0.01068 3.13289 3.05120 -0.06485 0.01646 -3.09960 -3.05163 0.07401 -0.01326 3.11238 3.13960 -0.00659 -0.02688 3.11012 0.00010 3.14007 -3.12517 0.01480 3.13089 -0.00199 -0.00578 -3.13866 0.00912 -3.14117 -3.13085 0.00205 -0.00003 -0.00003 0.00003 0.00001 -0.00004 -0.00001 0.00001 0.00005 -0.00002 -0.00006 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00008 0.00004 0.00000 -0.00005 -0.00001 0.00000 0.00004 -0.00005 -0.00013 0.00002 -0.00002 0.00000 0.00006 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00005 -0.00003 -0.00006 0.00000 0.00005 -0.00007 0.00005 0.00002 -0.00004 0.00003 0.00000 0.00003 -0.00004 0.00001 0.00000 0.00003 -0.00003 -0.00003 0.00007 -0.00004 0.00003 0.00002 -0.00005 0.00006 -0.00003 -0.00003 0.00006 -0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00003 -0.00004 0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00021 -0.00044 0.00002 -0.00002 0.00010 0.00009 -0.00120 -0.00122 -0.00133 -0.00135 -0.00002 -0.00003 -0.00007 -0.00008 -0.00017 -0.00015 0.00004 0.00007 0.00012 0.00012 -0.00011 -0.00011 0.00004 0.00001 0.00002 -0.00001 -0.00006 -0.00005 -0.00003 -0.00002 0.00008 0.00003 0.00007 0.00002 0.00002 0.00006 0.00001 0.00006 -0.00003 0.00000 0.00001 0.00004 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00004 -0.00006 0.00005 0.00001 -0.00003 0.00001 0.00002 0.00007 -0.00004 -0.00014 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00015 0.00006 0.00011 -0.00005 -0.00006 0.00008 -0.00002 -0.00006 -0.00006 0.00007 -0.00001 -0.00003 0.00003 0.00000 0.00003 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00002 0.00003 -0.00005 0.00007 -0.00002 -0.00004 0.00003 -0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00024 -0.00032 -0.00033 -0.00011 0.00008 0.00018 -0.00015 -0.00020 -0.00018 -0.00023 0.00001 0.00007 -0.00016 -0.00010 -0.00015 -0.00010 -0.00007 -0.00003 0.00013 0.00009 0.00005 0.00001 0.00007 0.00010 0.00003 0.00006 0.00000 -0.00005 -0.00003 -0.00008 -0.00008 -0.00003 -0.00004 0.00001 0.00002 -0.00002 0.00008 0.00004 0.00017 0.00015 -0.00007 -0.00009 -0.00013 -0.00014 0.00010 0.00009 0.00006 -0.00003 0.00008 -0.00002 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 -0.00004 0.00010 0.00006 -0.00007 -0.00003 -0.00005 -0.00001 -0.00007 -0.00013 0.00009 0.00002 -0.00008 0.00000 0.00003 0.00011 -0.00009 -0.00028 0.00001 -0.00003 -0.00001 0.00005 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00005 0.00001 0.00003 0.00000 -0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00021 0.00003 0.00005 -0.00004 -0.00001 0.00001 0.00002 -0.00003 -0.00010 0.00010 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00003 -0.00007 -0.00003 0.00007 -0.00004 0.00005 0.00005 -0.00010 0.00013 -0.00005 -0.00007 0.00009 -0.00005 -0.00004 0.00001 0.00004 -0.00006 0.00005 -0.00007 0.00002 -0.00004 0.00000 0.00004 0.00000 0.00001 -0.00001 -0.00004 0.00005 0.00000 -0.00046 -0.00076 -0.00032 -0.00014 0.00018 0.00027 -0.00135 -0.00142 -0.00151 -0.00158 -0.00001 0.00003 -0.00023 -0.00018 -0.00032 -0.00025 -0.00003 0.00004 0.00024 0.00021 -0.00006 -0.00010 0.00011 0.00011 0.00004 0.00004 -0.00006 -0.00011 -0.00006 -0.00011 0.00000 -0.00001 0.00004 0.00003 0.00004 0.00005 0.00009 0.00009 0.00014 0.00015 -0.00006 -0.00005 -0.00012 -0.00014 0.00008 0.00006 0.00006 -0.00002 0.00005 -0.00003 -0.00002 -0.00004 0.00000 -0.00002 -0.00001 -0.00006 0.00008 0.00004 -0.00006 -0.00002 -0.00004 0.00001 2.61453 2.71119 2.64688 1.86950 2.44377 2.42994 2.44207 2.43874 2.80495 2.79481 2.70198 2.68660 2.65593 2.65607 2.06554 2.64788 2.06524 2.67210 2.65836 2.66172 2.06538 2.67155 2.06608 2.66953 2.06458 2.67925 2.66858 2.06840 2.07280 2.11359 1.94409 2.17502 2.03723 2.07047 2.17062 2.05315 2.05942 2.06203 2.15270 2.06845 2.13236 2.03791 2.11292 2.07335 2.10074 2.10909 2.10842 2.07933 2.09542 2.07839 2.08356 2.12124 2.09896 2.03530 2.14431 2.08149 2.11927 2.08242 2.05975 2.13322 2.08993 2.05834 2.09296 2.13178 2.02645 2.14863 2.10809 2.11205 2.08618 2.08495 2.08371 2.10195 2.09749 -2.94355 0.19903 1.09624 -2.14554 3.10678 -0.03001 2.59490 -0.54543 -0.57822 2.56464 3.12693 -0.01601 -0.01528 3.12497 -0.02533 3.11494 3.11532 -0.02759 -3.14059 0.00635 0.00199 -3.13425 -3.10926 0.03105 0.03359 -3.10929 3.12585 -0.01437 -0.01446 3.12851 0.01666 -3.12696 -3.13033 0.00924 3.13238 -0.00723 -0.01059 3.13298 3.05134 -0.06470 0.01640 -3.09964 -3.05175 0.07387 -0.01318 3.11244 3.13966 -0.00661 -0.02683 3.11008 0.00008 3.14003 -3.12516 0.01478 3.13087 -0.00205 -0.00570 -3.13863 0.00906 -3.14118 -3.13089 0.00206 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000012 0.004499 0.000816 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.691453e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 5 6 7 8 9 9 10 11 11 12 12 13 14 14 15 16 16 17 17 18 19 19 20 9 14 18 28 7 7 8 8 10 13 10 12 11 13 21 15 22 15 16 17 23 18 24 19 25 20 20 26 27 1.3836 1.4348 1.4006 0.9893 1.2932 1.2859 1.2923 1.2905 1.4844 1.4791 1.4298 1.4217 1.4055 1.4055 1.093 1.4012 1.0929 1.414 1.4067 1.4085 1.0929 1.4137 1.0933 1.4127 1.0925 1.4178 1.4121 1.0945 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 9 18 3 3 4 5 5 6 1 1 10 7 7 9 10 10 13 9 9 15 8 8 11 1 1 16 12 12 13 14 14 18 14 14 19 2 2 16 17 17 20 18 18 19 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 28 4 10 10 6 13 13 10 12 12 9 11 11 13 21 21 15 22 22 11 15 15 16 17 17 13 23 23 18 24 24 19 25 25 16 20 20 20 26 26 19 27 27 121.0879 111.3862 124.6163 116.7271 118.6297 124.3666 117.6354 117.9979 118.1516 123.3347 118.5137 122.1757 116.7637 121.0605 118.7923 120.3618 120.8459 120.8053 119.1328 120.0612 119.0799 119.3767 121.5434 120.2539 116.6168 122.8638 119.2556 121.428 119.3162 118.0144 122.2222 119.7473 117.9311 119.9219 122.1404 116.1095 123.1076 120.7824 121.0111 119.529 119.4598 119.3901 120.4302 120.1777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 9 9 28 28 3 3 4 4 5 5 6 6 1 1 12 12 1 1 10 10 7 7 9 9 10 10 21 21 9 9 22 22 8 8 11 11 1 1 17 17 1 1 16 16 14 14 24 24 14 14 25 25 2 2 16 16 17 17 26 1 1 1 1 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 9 14 14 18 18 10 10 10 10 13 13 13 13 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 10 12 16 17 16 20 9 11 9 11 11 15 11 15 7 11 7 11 15 22 15 22 13 21 13 21 8 15 8 15 13 23 13 23 12 23 12 23 18 24 18 24 19 25 19 25 2 20 2 20 20 26 20 26 19 27 19 27 18 27 18 -168.627 11.4469 62.828 -122.9226 177.9951 -1.735 148.7539 -31.1696 -33.0428 147.0337 179.1608 -0.919 -0.8625 179.0577 -1.4332 178.4871 178.4965 -1.5832 -179.9565 0.3518 0.1178 -179.574 -178.1537 1.7728 1.9219 -178.1516 179.1012 -0.8172 -0.8249 179.2567 0.9544 -179.1612 -179.3568 0.5277 179.4699 -0.417 -0.612 179.5011 174.8209 -3.7159 0.943 -177.5938 -174.8454 4.2406 -0.7598 178.3262 179.8856 -0.3775 -1.5401 178.1967 0.0057 179.9127 -179.0588 0.8482 179.3865 -0.1143 -0.3314 -179.8321 0.5224 -179.9755 -179.3846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1381999999998 AuxInfo=1/0/N:19,20,17,15,12,11,16,13,18,14,10,9,8,7,2,5,6,3,4,1/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:28OOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s4;s5s6;s1;s7s9;s10;s9;s8s11;s1;s12s13;s14;s14;s2s16;s17;s18s19;s11;s12;s15;s16;s17;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.786319 0.000000 3.970080 8.377412 0.000000 2.392145 6.888107 2.165054 0.000000 6.278195 8.491114 6.196248 7.021552 0.000000 6.257346 9.394325 4.823921 6.220569 2.165625 0.000000 2.755798 7.262335 1.219738 1.214424 6.024969 5.054842 0.000000 5.614238 8.410712 5.028958 6.028779 1.219673 1.217803 4.962587 0.000000 1.357519 5.280373 3.596238 2.791598 4.930326 4.950564 2.528163 4.261054 0.000000 2.336059 6.558572 2.295509 2.306248 4.720481 4.134547 1.474108 3.768722 1.421255 0.000000 3.629727 7.417411 2.705473 3.562639 3.563752 2.732685 2.479661 2.483563 2.437758 1.403173 0.000000 2.457258 5.007044 4.755440 4.200656 4.106343 4.725455 3.819481 3.761632 1.412266 2.460536 2.826265 0.000000 4.140588 7.205212 4.101373 4.722260 2.302179 2.304849 3.761575 1.473831 2.787307 2.418877 1.397077 2.422481 0.000000 1.418367 3.595481 5.372765 3.660747 6.995084 7.323052 4.159663 6.526765 2.412894 3.662390 4.843109 2.900774 5.079087 0.000000 3.690451 6.081479 4.953073 4.983188 2.724386 3.577259 4.292662 2.491994 2.416381 2.818649 2.449053 1.382800 1.415712 4.279546 0.000000 2.451421 2.337662 6.148621 4.635775 7.030426 7.595958 4.993386 6.710196 3.040385 4.327255 5.331514 3.109795 5.347548 1.391896 4.388878 0.000000 2.364587 4.159766 6.129204 4.206403 8.037230 8.359766 4.919923 7.578973 3.482834 4.629071 5.855389 3.975536 6.138799 1.397312 5.335991 2.463248 0.000000 3.695726 1.366828 7.500527 5.851245 8.158993 8.902921 6.328083 7.956742 4.388918 5.709808 6.709080 4.311025 6.636773 2.373771 5.556193 1.405750 2.794470 0.000000 3.649379 3.684988 7.485942 5.527180 9.028838 9.552807 6.273951 8.691557 4.707579 5.941537 7.127772 4.968398 7.281615 2.394914 6.323397 2.830604 1.399620 2.412747 0.000000 4.181597 2.434477 8.101712 6.246078 9.094979 9.808628 6.891835 8.871688 5.087516 6.409808 7.509293 5.119865 7.510445 2.769948 6.430141 2.462942 2.433175 1.406304 1.396630 0.000000 4.510887 8.432419 2.390438 3.892145 3.921120 2.443136 2.688333 2.713175 3.442685 2.175973 1.105938 3.932189 2.180012 5.807209 3.453953 6.335401 6.775810 7.728552 8.088529 8.519837 0.000000 2.745376 4.222116 5.726282 4.879189 4.773817 5.690729 4.702182 4.641572 2.177006 3.450398 3.919167 1.092977 3.417320 2.619225 2.151118 2.591893 3.589590 3.558857 4.337400 4.336902 5.025092 0.000000 4.612341 6.274216 6.022713 6.067943 2.400615 3.896035 5.391649 2.687765 3.423595 3.917816 3.433565 2.165486 2.173781 4.979008 1.099592 4.906469 5.986424 5.907189 6.820947 6.797314 4.346073 2.499634 0.000000 2.746679 2.553709 5.932884 4.725324 6.465054 7.033853 4.875538 6.160848 2.949399 4.098154 4.933833 2.894477 4.876890 2.186819 3.981530 1.087573 3.456904 2.171265 3.917650 3.443920 5.912214 2.555667 4.477244 0.000000 2.557536 5.247860 5.844643 3.902213 8.235199 8.373708 4.688058 7.688075 3.662488 4.589210 5.835776 4.338726 6.260681 2.163327 5.621841 3.438079 1.089030 3.883154 2.179284 3.428144 6.664639 4.139232 6.348334 4.344538 0.000000 4.517977 4.583501 8.205156 6.188434 9.910469 10.416212 7.013299 9.571784 5.605977 6.780160 7.982455 5.897035 8.169504 3.388551 7.230802 3.923147 2.157218 3.405499 1.092553 2.157347 8.913669 5.271017 7.713845 5.010121 2.509145 0.000000 5.266835 2.711236 9.178122 7.296803 10.007021 10.820339 7.969991 9.850885 6.158910 7.491223 8.572186 6.113413 8.519791 3.855855 7.386264 3.444181 3.416472 2.173005 2.159393 1.085912 9.591912 5.260868 7.666651 4.336585 4.327603 2.486103 0.000000 5.621066 0.992551 9.296877 7.720101 9.377947 10.348845 8.163553 9.343195 6.191596 7.494325 8.376731 5.904085 8.147228 4.341219 6.982905 3.205454 4.662706 1.972629 3.904739 2.521883 9.399989 5.053611 7.118683 3.536381 5.741645 4.633262 2.373597 0.000000 0.5624352 0.1881912 0.1506827 -18.80071 -14.23280 -14.23201 -10.02870 -9.99944 -9.99632 -9.99017 -9.98571 -9.96273 -9.96206 -9.95440 -9.93716 -9.93378 -9.93255 -9.92673 -1.18426 -1.18243 -1.04774 -1.01456 -1.01150 -1.01119 -0.85227 -0.81585 -0.78254 -0.75592 -0.72199 -0.71200 -0.67405 -0.66011 -0.61563 -0.59317 -0.58788 -0.55460 -0.53625 -0.51562 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0.78657 0.80861 0.81859 0.82854 0.84604 0.86452 0.87885 0.89516 0.90128 0.92137 0.93088 0.94663 0.97111 0.98927 1.00922 1.02805 1.03944 1.06563 1.07929 1.10972 1.13007 1.19660 1.20677 1.22900 1.27068 1.30733 1.32844 1.36417 1.41640 1.43436 1.56335 1.63765 1.69062 1.79948 1.81253 1.82117 22.20440 22.26989 22.48969 22.50947 22.52391 22.54212 22.61549 22.62033 22.65500 22.67568 22.74127 22.75357 31.31594 31.34340 41.45988 41.47625 41.49285 41.54986 41.58629 41.60056 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.84530 -18.82035 -18.80638 -18.80634 -18.80076 -18.80071 -14.23280 -14.23201 -10.02870 -9.99944 -9.99632 -9.99017 -9.98571 -9.96273 -9.96206 -9.95440 -9.93716 -9.93378 -9.93255 -9.92673 -1.18426 -1.18243 -1.04774 -1.01456 -1.01150 -1.01119 -0.85227 -0.81585 -0.78254 -0.75592 -0.72199 -0.71200 -0.67405 -0.66011 -0.61563 -0.59317 -0.58788 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4.510591 0.000000 2.419340 4.235005 6.382932 4.601133 8.051620 8.460901 5.155583 7.590411 3.512982 4.744162 5.945944 3.913066 6.154154 1.408494 5.292970 2.472477 0.000000 3.738855 1.400622 7.431645 6.307461 8.236118 8.999902 6.438246 8.000239 4.466289 5.776160 6.762154 4.396861 6.685219 2.417782 5.628280 1.413709 2.835876 0.000000 3.708450 3.748041 7.706547 5.966623 9.005251 9.633156 6.510052 8.677987 4.745485 6.051197 7.205513 4.911359 7.279219 2.417340 6.266470 2.834389 1.412674 2.443248 0.000000 4.231341 2.478172 8.173972 6.710168 9.096068 9.883371 7.068241 8.868756 5.140649 6.494344 7.566595 5.120900 7.518776 2.800170 6.419303 2.461787 2.458720 1.417822 1.412132 0.000000 4.584977 8.445172 2.482189 3.837648 3.989576 2.449863 2.654263 2.708134 3.459095 2.173256 1.093039 3.927137 2.178433 5.871205 3.451825 6.365230 6.886521 7.755949 8.183660 8.573630 0.000000 2.721538 4.446835 5.741725 5.026072 4.833516 5.774347 4.719126 4.661302 2.174504 3.440733 3.927062 1.092882 3.423175 2.594682 2.166082 2.746782 3.441908 3.660407 4.202355 4.301905 5.019972 0.000000 4.643592 6.443612 6.065122 6.140004 2.429479 3.976408 5.397346 2.695743 3.453090 3.914867 3.439778 2.180584 2.169642 4.991888 1.092949 5.036208 5.891129 5.974317 6.704046 6.748097 4.340222 2.518589 0.000000 2.731635 2.591177 5.660313 5.077258 6.685942 7.178607 4.850697 6.293771 3.038062 4.114572 4.978813 3.114534 4.999851 2.194183 4.196952 1.093324 3.467913 2.174338 3.927302 3.447926 5.901988 2.850959 4.735997 0.000000 2.619173 5.326405 6.246971 4.242031 8.231175 8.479553 4.980765 7.692634 3.677450 4.727313 5.945683 4.235137 6.269065 2.170865 5.545218 3.451195 1.092528 3.927959 2.198048 3.459155 6.814879 3.935889 6.206117 4.357795 0.000000 4.587070 4.641918 8.518415 6.623895 9.846686 10.488048 7.293130 9.536750 5.638973 6.905670 8.068685 5.809121 8.151081 3.412898 7.137793 3.928912 2.172063 3.433868 1.094549 2.170827 9.030990 5.090628 7.542390 5.021727 2.533544 0.000000 5.327830 2.747849 9.255909 7.781644 9.990068 10.889222 8.159960 9.839410 6.220551 7.583060 8.631614 6.119071 8.524612 3.897052 7.371711 3.455460 3.450286 2.188320 2.180489 1.096885 9.647748 5.234076 7.608816 4.352597 4.366962 2.501837 0.000000 5.675177 0.989290 9.143500 8.199788 9.469251 10.443012 8.253328 9.396825 6.288095 7.556843 8.424027 6.034561 8.208458 4.400541 7.092892 3.237062 4.718023 1.987707 3.948827 2.549960 9.406821 5.227302 7.242941 3.565287 5.800776 4.673039 2.398085 0.000000 0.5290222 0.1823672 0.1485228 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= 209 209 209 209 209 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9316 NPrTT= 49272 LenC2= 7916 LenP2D= 25942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.75D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 208 208 208 208 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1020.94049492804 -1021.13004626640 -0.189551338352 -1021.42415700058 -0.294110734185 -1021.45193878797 -0.027781787389 -1021.45668878672 -0.004749998748 -1021.46713070175 -0.010441915037 -1021.46939792302 -0.002267221266 -1021.46960385640 -0.000205933381 -1021.46960710039 -0.000003243993 -1021.46961751419 -0.000010413798 -1021.46971196438 -0.000094450188 -1021.46971199868 -0.000000034299 -1021.46971204361 -0.000000044926 -1021.46971219214 -0.000000148536 -1021.46971229028 -0.000000098134 -1021.46971229345 -0.000000003175 -1021.46971229381 -0.000000000363 -1021.46971229394 -0.000000000129 -1021.46971229395 -0.000000000011 -1021.46971229 19 1.018528599164e+03 -5.325991490400e+03 1.818222203285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 402653184 MDV= 127857253 LenX= 127857253 LenY= 127810156 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.09116404e+00 1.73453951e+00 -1.36375509e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.017748591 0.009100645 0.000170251 0.009083228 0.017929621 0.022392071 -0.081764590 -0.057934911 0.009167108 0.088992946 -0.042824211 -0.011480086 -0.011088202 0.097805223 0.001615108 -0.072846869 -0.067333629 0.001526598 -0.012692547 0.070933936 0.001704805 0.067120767 -0.025259700 -0.002501666 -0.006693056 -0.009285535 -0.000205831 -0.010393619 0.021855376 0.001080640 -0.011010305 -0.013218699 0.000162068 0.009579115 0.001405776 -0.000545820 0.016560334 0.000434032 -0.000331035 -0.005637550 -0.007462395 -0.005886022 -0.015554640 0.011215782 0.000378936 0.003885133 -0.001047107 -0.000691893 0.003457349 -0.002733721 -0.005030745 -0.003418581 -0.002571222 -0.004252107 0.006813857 -0.002564972 -0.010641066 0.000549111 0.000717575 0.001421785 0.006070746 0.005086864 -0.000188220 -0.000289853 -0.001155177 -0.000173420 0.000197390 -0.004109450 -0.000289836 -0.001219418 0.000485001 0.002774115 -0.001567498 -0.001683705 -0.000765729 0.001259343 -0.000027343 -0.001004069 0.006197146 0.003560618 0.001423283 -0.003338328 -0.001318671 0.000170780 0.097805223 0.025236613 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1021.50375240578 -1021.50381089246 -0.000058486673 -1021.50380796237 0.000002930090 -1021.50381116723 -0.000003204863 -1021.50381131605 -0.000000148820 -1021.50381172901 -0.000000412957 -1021.50381174036 -0.000000011359 -1021.50381174169 -0.000000001326 -1021.50381174170 -0.000000000011 -1021.50381174172 -0.000000000018 -1021.50381174 10 1.017087788083e+03 -5.271211775808e+03 1.791780195736e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 402653184 MDV= 127857253 LenX= 127857253 LenY= 127810156 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.851321 -18.822762 -18.813893 -18.812125 -18.812003 -18.811712 -14.225700 -14.224117 -10.037606 -10.005566 -10.004928 -10.004677 -9.996994 -9.970230 -9.968000 -9.961658 -9.945241 -9.941612 -9.941254 -9.936502 -1.123369 -1.121908 -1.037497 -1.002187 -0.967271 -0.966772 -0.853293 -0.814337 -0.782005 -0.756294 -0.720635 -0.712975 -0.676386 -0.664268 -0.616651 -0.592104 -0.591344 -0.558177 -0.542995 -0.509564 -0.501579 -0.485348 -0.484156 -0.482420 -0.480108 -0.474477 -0.463002 -0.452137 -0.444452 -0.442428 -0.423872 -0.418656 -0.404336 -0.395710 -0.383746 -0.376318 -0.373890 -0.356979 -0.341812 -0.330635 -0.316152 -0.293051 -0.278781 -0.278510 -0.272018 -0.268135 -0.263686 -0.250521 -0.250208 -0.242945 -0.230622 -0.150962 -0.147895 -0.086900 -0.073112 -0.063787 -0.056189 0.003670 0.012998 0.039044 0.052749 0.059779 0.068160 0.076821 0.096474 0.103848 0.120139 0.121382 0.128142 0.129932 0.138483 0.142135 0.143660 0.148830 0.174439 0.184399 0.190751 0.198879 0.207535 0.212882 0.226386 0.241716 0.243674 0.257974 0.264454 0.270917 0.277569 0.285893 0.293287 0.299076 0.307547 0.319339 0.321619 0.328478 0.330396 0.333673 0.335877 0.346650 0.349696 0.353023 0.359517 0.364298 0.376930 0.377855 0.382649 0.390766 0.400336 0.410271 0.424664 0.436376 0.440977 0.467438 0.478507 0.486759 0.492099 0.497208 0.518554 0.518744 0.528582 0.542953 0.547107 0.557357 0.572148 0.581880 0.586540 0.596609 0.602518 0.619188 0.625472 0.640593 0.657851 0.662958 0.667344 0.674261 0.682158 0.688851 0.699520 0.713680 0.728366 0.754545 0.761145 0.794256 0.815096 0.823083 0.837148 0.870545 0.883346 0.888827 0.901517 0.911716 0.927432 0.938622 0.960463 0.971220 1.002346 1.008423 1.027767 1.046791 1.068825 1.099556 1.124124 1.190309 1.196398 1.216673 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6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13227 0.85936 0.94287 0.91068 0.96458 1.19571 1.28807 0.15060 0.35574 0.45264 1.13230 0.85944 0.94921 0.89874 1.12770 1.20207 1.12569 0.33326 0.41999 0.37944 1.13278 0.85880 0.99320 0.93202 1.02047 1.24849 1.01095 0.29215 0.38273 0.31906 1.13279 0.85877 0.99639 0.92865 0.97384 1.29261 1.00964 0.25825 0.39632 0.31705 1.13277 0.85882 0.99201 0.92955 1.36791 0.87467 1.04179 0.44924 0.18504 0.37136 1.13277 0.85881 0.99270 0.93026 1.09373 1.15208 1.03768 0.29984 0.33176 0.36675 1.15966 0.83050 0.89274 0.65016 0.95696 0.99352 0.96027 0.14854 0.17891 0.21824 1.15966 0.83047 0.89427 0.64385 0.99475 0.95144 0.96492 0.16114 0.06764 0.31143 1.17446 0.81390 0.78029 0.30877 0.79177 0.93947 0.79707 -0.05962 0.05666 0.17751 1.17431 0.81389 0.75698 0.40413 0.93821 0.77854 0.87445 -0.18406 -0.06745 0.22275 1.17436 0.81395 0.75651 0.60320 0.94912 0.93983 0.73100 0.17069 0.15166 0.18689 1.17431 0.81409 0.75078 0.53412 0.94815 0.90178 0.78989 0.08128 0.02328 0.25084 1.17435 0.81400 0.76473 0.36468 0.80135 0.92680 0.86075 -0.10515 -0.25703 0.22571 1.17446 0.81399 0.77476 0.32477 0.77908 0.80945 0.94063 -0.01890 0.10731 -0.09420 1.17440 0.81400 0.75777 0.57908 0.90951 0.97065 0.72690 0.10302 0.14492 0.20026 1.17427 0.81410 0.74577 0.54279 0.90254 0.84433 0.90663 0.16311 0.20536 0.18319 1.17434 0.81414 0.74940 0.55777 0.88118 0.84640 0.90514 0.07372 0.21407 0.18751 1.17448 0.81403 0.77767 0.31224 0.92728 0.80402 0.79156 -0.05676 0.12275 0.00021 1.17443 0.81415 0.75892 0.51331 0.89913 0.80202 0.89850 0.07878 0.13058 0.07941 1.17432 0.81417 0.74467 0.55206 0.89955 0.85144 0.88396 0.15615 0.22898 0.10082 0.49695 0.17045 0.50849 0.20442 0.50451 0.20066 0.50647 0.20134 0.50924 0.21883 0.51395 0.24734 0.51181 0.25702 0.48227 0.15393 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O N N C C C C C C C C C C C C H H H H H H H H -0.252537 -0.427845 -0.190648 -0.164314 -0.203144 -0.196390 0.010501 0.020436 0.219713 0.288253 -0.477224 -0.268530 0.429813 0.388646 -0.380506 -0.482078 -0.403663 0.332533 -0.149233 -0.406119 0.332604 0.287092 0.294829 0.292193 0.271933 0.238711 0.231168 0.363807 0.00000 3.27075885e+00 1.80765644e+00 -2.96923057e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.3134 4.5946 -0.7547 9.5285 -112.9354 -129.3260 -111.3706 15.9938 1.5053 2.2289 4.9419 -11.4486 6.5067 15.9938 1.5053 2.2289 330.9806 64.9451 1.7437 57.3288 29.3858 12.2736 11.3080 -0.5765 10.5032 10.6305 -6311.2016 -2137.0052 -561.3546 399.5190 -48.2523 -187.2848 -99.5913 -183.1554 -113.9315 -1369.2513 -1024.7301 -404.6777 105.4604 22.9942 -65.2515 0 -1021.5038117 9.07E-9 2.269E-5 3.6742169,-8.5117908,4.837574,11.8909866,1.1191832,1.6571082 C01[X(C12H8N2O6)] 3.2707588 1.8076564 -0.2969231 @ -0.000002113 0.000053122 0.000009173 0.000004173 0.000005532 0.000020170 0.000022977 0.000024047 -0.000019041 -0.000016356 -0.000003521 -0.000000134 0.000003214 0.000014564 -0.000012833 -0.000036888 -0.000038680 -0.000007149 -0.000016293 -0.000001212 0.000025241 0.000097273 0.000011815 0.000021584 0.000027375 -0.000007424 -0.000023176 0.000003110 -0.000057119 0.000006465 0.000011173 0.000020422 -0.000002439 0.000002707 0.000005653 0.000005330 -0.000101094 0.000025848 -0.000006799 -0.000037152 -0.000040163 0.000017690 0.000024112 -0.000013829 0.000001148 -0.000007150 -0.000000148 -0.000005939 0.000022759 0.000008795 -0.000006711 0.000005274 -0.000006822 -0.000038080 -0.000013218 -0.000013495 -0.000012340 0.000004565 0.000006651 0.000023405 -0.000000421 0.000002993 0.000003301 -0.000002905 0.000000891 -0.000000768 -0.000000339 0.000002274 -0.000001227 0.000003820 0.000003794 0.000001026 -0.000003678 -0.000003956 0.000002975 0.000001148 -0.000003210 0.000000293 -0.000000249 -0.000003934 -0.000002809 0.000004172 0.000007112 0.000001641 268.1381999999998 AuxInfo=1/0/N:19,20,17,15,12,11,16,13,18,14,10,9,8,7,2,5,6,3,4,1/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:28OOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s4;s5s6;s1;s7s9;s10;s9;s8s11;s1;s12s13;s14;s14;s2s16;s17;s18s19;s11;s12;s15;s16;s17;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000250353 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H8N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.1381999999998 0 1 AuxInfo=1/0/N:19,20,17,15,12,11,16,13,18,14,10,9,8,7,2,5,6,3,4,1/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:28OOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s4;s5s6;s1;s7s9;s10;s9;s8s11;s1;s12s13;s14;s14;s2s16;s17;s18s19;s11;s12;s15;s16;s17;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8542.inp" -scrdir="/scratch/" chk=000250353-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 000250353 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000133 0.000039 0.074487 0.031168 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.784046e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1440.8399641675 216 512 216 71 71 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1381999999998 AuxInfo=1/0/N:19,20,17,15,12,11,16,13,18,14,10,9,8,7,2,5,6,3,4,1/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:28OOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s4;s5s6;s1;s7s9;s10;s9;s8s11;s1;s12s13;s14;s14;s2s16;s17;s18s19;s11;s12;s15;s16;s17;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.850930 0.000000 4.058662 8.204389 0.000000 2.703166 7.364766 2.283689 0.000000 6.394948 8.620448 6.323224 7.095847 0.000000 6.379867 9.507830 4.894766 6.187158 2.284292 0.000000 2.873454 7.343023 1.293230 1.285867 6.086411 5.047114 0.000000 5.681866 8.491001 5.089591 6.014826 1.292272 1.290468 4.946210 0.000000 1.383584 5.394737 3.630865 2.939200 5.029380 5.037429 2.551103 4.299508 0.000000 2.413592 6.626976 2.366949 2.384507 4.791964 4.174122 1.484362 3.770843 1.429822 0.000000 3.709108 7.475835 2.777122 3.563222 3.641185 2.769491 2.461207 2.486754 2.468470 1.405459 0.000000 2.469299 5.173826 4.781893 4.323280 4.174155 4.804223 3.831590 3.779392 1.421702 2.450796 2.834201 0.000000 4.202880 7.290798 4.164220 4.745443 2.372943 2.375939 3.755538 1.479093 2.820418 2.419420 1.405506 2.428851 0.000000 1.434772 3.672692 5.440444 4.036172 7.079307 7.434925 4.293682 6.575095 2.454165 3.737748 4.913141 2.915957 5.124972 0.000000 3.738278 6.227959 5.003848 5.065301 2.773588 3.653008 4.305478 2.497812 2.454580 2.822336 2.460541 1.401194 1.414010 4.313084 0.000000 2.464004 2.388122 6.041769 5.037729 7.171570 7.723557 5.061360 6.796157 3.119837 4.382343 5.392844 3.236027 5.430085 1.406741 4.510590 0.000000 2.419340 4.235005 6.382932 4.601133 8.051620 8.460901 5.155583 7.590410 3.512982 4.744162 5.945944 3.913066 6.154153 1.408494 5.292969 2.472478 0.000000 3.738855 1.400623 7.431645 6.307461 8.236117 8.999902 6.438246 8.000238 4.466289 5.776159 6.762153 4.396861 6.685219 2.417782 5.628279 1.413708 2.835876 0.000000 3.708450 3.748041 7.706547 5.966623 9.005250 9.633155 6.510052 8.677985 4.745485 6.051196 7.205512 4.911359 7.279218 2.417340 6.266470 2.834389 1.412674 2.443247 0.000000 4.231341 2.478172 8.173972 6.710169 9.096068 9.883371 7.068241 8.868756 5.140650 6.494344 7.566595 5.120901 7.518776 2.800170 6.419303 2.461787 2.458720 1.417822 1.412131 0.000000 4.584976 8.445172 2.482189 3.837647 3.989576 2.449862 2.654262 2.708133 3.459095 2.173256 1.093039 3.927137 2.178433 5.871204 3.451826 6.365230 6.886521 7.755948 8.183660 8.573630 0.000000 2.721538 4.446835 5.741726 5.026072 4.833516 5.774347 4.719126 4.661302 2.174505 3.440733 3.927062 1.092883 3.423175 2.594682 2.166082 2.746782 3.441907 3.660407 4.202355 4.301905 5.019972 0.000000 4.643592 6.443612 6.065123 6.140004 2.429478 3.976408 5.397345 2.695742 3.453091 3.914867 3.439778 2.180584 2.169642 4.991889 1.092949 5.036209 5.891130 5.974317 6.704046 6.748098 4.340222 2.518590 0.000000 2.731636 2.591177 5.660313 5.077259 6.685942 7.178607 4.850698 6.293771 3.038063 4.114572 4.978813 3.114535 4.999851 2.194183 4.196953 1.093323 3.467913 2.174338 3.927302 3.447926 5.901988 2.850959 4.735998 0.000000 2.619173 5.326405 6.246971 4.242031 8.231175 8.479553 4.980765 7.692633 3.677450 4.727313 5.945683 4.235137 6.269065 2.170866 5.545218 3.451196 1.092528 3.927959 2.198048 3.459156 6.814879 3.935889 6.206118 4.357796 0.000000 4.587070 4.641917 8.518415 6.623896 9.846686 10.488048 7.293130 9.536749 5.638974 6.905670 8.068685 5.809122 8.151081 3.412898 7.137793 3.928912 2.172064 3.433867 1.094549 2.170827 9.030990 5.090628 7.542390 5.021727 2.533544 0.000000 5.327831 2.747849 9.255909 7.781644 9.990067 10.889222 8.159959 9.839410 6.220551 7.583060 8.631613 6.119071 8.524612 3.897052 7.371711 3.455460 3.450287 2.188320 2.180489 1.096885 9.647748 5.234076 7.608816 4.352596 4.366962 2.501837 0.000000 5.675177 0.989289 9.143500 8.199788 9.469250 10.443011 8.253327 9.396824 6.288095 7.556842 8.424026 6.034561 8.208457 4.400541 7.092891 3.237061 4.718022 1.987707 3.948826 2.549960 9.406820 5.227301 7.242941 3.565286 5.800776 4.673039 2.398084 0.000000 C12H8N2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1381999999998 AuxInfo=1/0/N:19,20,17,15,12,11,16,13,18,14,10,9,8,7,2,5,6,3,4,1/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:28OOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s3s4;s5s6;s1;s7s9;s10;s9;s8s11;s1;s12s13;s14;s14;s2s16;s17;s18s19;s11;s12;s15;s16;s17;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5290222 0.1823672 0.1485228 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= 9316 NPrTT= 49272 LenC2= 7916 LenP2D= 25942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.75D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 207 208 208 208 208 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1020.93381850853 -1021.05325603764 -0.119437529117 -1013.49156083510 7.561695202542 -1021.01263935882 -7.521078523715 -1021.39226568833 -0.379626329514 -1020.84960787074 0.542657817588 -1021.40190989569 -0.552302024944 -1021.35956036875 0.042349526940 -1021.49593511854 -0.136374749788 -1021.50009637288 -0.004161254346 -1021.50357876841 -0.003482395528 -1021.50394322821 -0.000364459801 -1021.50395669406 -0.000013465851 -1021.50380008980 0.000156604258 -1021.50379499861 0.000005091194 -1021.50380081356 -0.000005814949 -1021.50380145098 -0.000000637423 -1021.50380159403 -0.000000143046 -1021.50380163166 -0.000000037629 -1021.50380164101 -0.000000009357 -1021.50380164679 -0.000000005778 -1021.50380164702 -0.000000000231 -1021.50380164703 -0.000000000009 -1021.50380164705 -0.000000000017 -1021.50380165 24 1.017087860011e+03 -5.271211952246e+03 1.791780326420e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905332. IVT= 161518 IEndB= 161518 NGot= 402653184 MDV= 127856901 LenX= 127856901 LenY= 127809804 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= 23436 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279752354. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.18D-14 1.15D-09 XBig12= 8.19D+02 1.30D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.18D-14 1.15D-09 XBig12= 9.49D+02 1.08D+01. 84 vectors produced by pass 2 Test12= 1.18D-14 1.15D-09 XBig12= 2.59D+00 1.06D-01. 84 vectors produced by pass 3 Test12= 1.18D-14 1.15D-09 XBig12= 2.46D-03 4.08D-03. 77 vectors produced by pass 4 Test12= 1.18D-14 1.15D-09 XBig12= 8.92D-07 7.12D-05. 25 vectors produced by pass 5 Test12= 1.18D-14 1.15D-09 XBig12= 9.25D-11 6.40D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.15D-09 XBig12= 1.73D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.76D-14 Solved reduced A of dimension 441 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.183 -1.974 174.559 19.677 -5.749 108.640 538.493 -0.344 420.069 89.103 -14.296 238.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1798.800S 2018-02-10T15:34:49.000+01:00 -18.85131 -18.82276 -18.81389 -18.81212 -18.81200 -18.81172 -14.22570 -14.22411 -10.03760 -10.00556 -10.00493 -10.00467 -9.99700 -9.97023 -9.96800 -9.96166 -9.94524 -9.94161 -9.94125 -9.93650 -1.12337 -1.12190 -1.03749 -1.00219 -0.96727 -0.96677 -0.85330 -0.81433 -0.78200 -0.75629 -0.72064 -0.71298 -0.67639 -0.66427 -0.61665 -0.59211 -0.59134 -0.55817 -0.54300 -0.50956 -0.50158 -0.48535 -0.48415 -0.48242 -0.48011 -0.47448 -0.46300 -0.45214 -0.44445 -0.44243 -0.42387 -0.41866 -0.40434 -0.39571 -0.38375 -0.37632 -0.37389 -0.35698 -0.34181 -0.33064 -0.31615 -0.29305 -0.27878 -0.27851 -0.27202 -0.26813 -0.26369 -0.25052 -0.25021 -0.24295 -0.23062 -0.15096 -0.14789 -0.08690 -0.07311 -0.06379 -0.05619 0.00367 0.01300 0.03904 0.05275 0.05979 0.06816 0.07682 0.09647 0.10384 0.12014 0.12138 0.12814 0.12993 0.13848 0.14213 0.14366 0.14883 0.17440 0.18440 0.19075 0.19887 0.20753 0.21288 0.22638 0.24171 0.24366 0.25800 0.26447 0.27093 0.27759 0.28588 0.29326 0.29908 0.30756 0.31934 0.32161 0.32852 0.33040 0.33366 0.33588 0.34663 0.34969 0.35293 0.35954 0.36429 0.37696 0.37788 0.38266 0.39076 0.40033 0.41029 0.42467 0.43636 0.44099 0.46743 0.47851 0.48675 0.49211 0.49719 0.51856 0.51876 0.52860 0.54294 0.54714 0.55735 0.57215 0.58190 0.58657 0.59664 0.60252 0.61919 0.62547 0.64061 0.65787 0.66295 0.66734 0.67426 0.68217 0.68886 0.69953 0.71369 0.72839 0.75454 0.76115 0.79427 0.81511 0.82310 0.83715 0.87054 0.88334 0.88884 0.90152 0.91172 0.92744 0.93862 0.96048 0.97124 1.00236 1.00842 1.02779 1.04681 1.06893 1.09963 1.12414 1.19030 1.19638 1.21668 1.25914 1.28572 1.33410 1.37341 1.40836 1.42394 1.53327 1.55697 1.67883 1.70333 1.74619 1.79526 22.19419 22.26029 22.48067 22.49808 22.51706 22.53737 22.60131 22.60712 22.63721 22.66140 22.72220 22.73310 31.31114 31.34029 41.43569 41.44022 41.48515 41.52326 41.54163 41.54892 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O N N C C C C C C C C C C C C H H H H H H H H -0.252572 -0.427858 -0.190641 -0.164301 -0.203130 -0.196404 0.010445 0.020436 0.219754 0.288264 -0.477225 -0.268575 0.429899 0.388736 -0.380597 -0.482255 -0.403712 0.332599 -0.149251 -0.406092 0.332607 0.287098 0.294858 0.292260 0.271959 0.238722 0.231170 0.363808 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O O N N C C C C C C C C C C C C -0.252572 -0.064050 -0.190641 -0.164301 -0.203130 -0.196404 0.010445 0.020436 0.219754 0.288264 -0.144619 0.018523 0.429899 0.388736 -0.085739 -0.189996 -0.131754 0.332599 0.089471 -0.174922 0.00000 -3.42254010e+00 -1.34057013e+00 -7.37184747e-01 2.69182513e+02 -1.97355635e+00 1.74559461e+02 1.96771026e+01 -5.74891681e+00 1.08640239e+02 -7.1174 -3.7017 -0.0008 0.0002 0.0003 4.9009 18.0729 27.9591 40.2204 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0537 27.8095 40.2175 53.0751 57.7330 96.4441 143.6224 149.7019 173.6767 224.2482 228.9179 270.6400 306.2259 312.9801 345.3936 367.1127 373.0188 425.9761 445.4661 453.6314 489.1368 512.8069 515.9756 539.2283 568.3154 614.4843 640.9371 656.8146 672.9949 682.5053 709.6644 715.3026 746.3136 756.5884 780.2982 793.0623 840.7417 871.6051 878.3437 880.0324 935.0295 951.9151 965.4212 983.5103 990.2398 1053.9444 1079.1250 1108.8543 1114.1224 1144.2416 1153.6502 1174.0238 1202.9106 1216.4682 1238.5019 1253.0287 1264.4874 1291.0840 1359.3095 1374.6139 1392.2708 1401.3935 1429.3762 1457.1967 1465.9393 1474.6310 1584.4981 1600.5458 1608.2142 1621.0753 3129.6778 3160.0880 3170.5526 3176.6834 3188.1588 3188.2750 3190.1377 3586.2407 5.8320 7.0717 13.6316 8.0729 14.6740 7.4952 12.4561 5.9720 7.8997 4.4910 6.1248 7.5389 8.9050 8.8855 10.2473 1.1128 6.9900 4.1527 3.9748 3.4616 5.5573 6.9790 5.6119 7.5374 5.2778 7.6659 7.2858 6.8293 5.9902 2.4860 6.2588 6.5834 4.6526 11.0665 1.5247 6.6066 1.4891 1.4517 3.2476 2.0415 3.9608 1.4783 1.3198 6.1063 1.3433 2.2294 1.5981 1.9058 3.1547 1.3216 1.4391 1.1409 10.0994 7.4644 3.2809 1.6124 3.6252 1.3628 6.6782 11.6437 8.3397 9.0689 6.6276 2.6485 2.8879 2.7565 9.0116 7.1499 7.2575 6.4909 1.0895 1.0929 1.0891 1.0931 1.0952 1.0950 1.0962 1.0662 0.0011 0.0032 0.0130 0.0134 0.0288 0.0411 0.1514 0.0789 0.1404 0.1331 0.1891 0.3253 0.4920 0.5128 0.7203 0.0884 0.5730 0.4440 0.4647 0.4197 0.7834 1.0813 0.8803 1.2913 1.0043 1.7054 1.7634 1.7358 1.5985 0.6823 1.8571 1.9846 1.5268 3.7323 0.5469 2.4482 0.6201 0.6498 1.4762 0.9315 2.0403 0.7892 0.7248 3.4800 0.7760 1.4591 1.0965 1.3807 2.3071 1.0195 1.1285 0.9265 8.6102 6.5080 2.9651 1.4915 3.4152 1.3385 7.2702 12.9629 9.5247 10.4937 7.9781 3.3135 3.6564 3.5316 13.3302 10.7916 11.0592 10.0499 6.2873 6.4302 6.4506 6.4994 6.5590 6.5579 6.5730 8.0792 0.5117 0.5627 0.5952 0.1269 0.1060 4.8080 3.4765 1.9650 2.7948 0.1830 2.5780 0.7738 0.4353 4.3952 0.2087 141.2473 2.2511 3.1651 7.9704 5.5013 6.6454 1.1378 4.6791 1.2479 1.3518 6.6689 5.4485 31.1841 10.7704 12.6268 12.3233 21.4131 7.1603 21.7405 56.1885 4.7493 34.6558 4.8952 4.7932 36.2799 156.2207 22.7169 1.5116 13.8024 1.0184 41.5507 25.5616 66.0996 70.2324 51.7754 126.0906 14.9241 342.8124 362.1652 258.7318 11.6282 100.2619 30.9325 90.8619 73.0446 3.5333 63.6539 20.9532 193.8885 97.1478 42.9093 45.3825 208.3703 133.6578 60.5191 9.8820 14.1188 0.4407 0.2580 8.9384 6.3448 7.1864 53.9815 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.01 0.00 0.14 -0.19 0.17 0.08 0.07 0.01 0.00 -0.02 0.01 0.10 -0.01 0.02 -0.10 0.01 0.01 -0.14 0.02 0.01 0.05 0.00 0.01 -0.09 0.00 0.01 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