Gaussian 09 GINC-KIMIK2029 CBGUSER 000210707 EM64L-G09RevD.01 20-Nov-2017 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 222.1359999999999 0 1 AuxInfo=1/0/N:12,14,16,15,10,13,7,8,11,9,17,5,6,4,3,2,1/E:(12,13)/CRV:1.3,2.3,5.3,7.3,9.3,10.3,11.3,14.2/rA:32OOON2NNC3CC3C3C3C3CC3CCC3HHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s1;s7s9;s2s9;s7;s4s8;s11s12;s1;s2s15;s4s5s6;s8;s10;s12;s13;s13;s14;s15;s15;s16;s16;s3;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16522.inp" -scrdir="/scratch/" chk=000210707.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210707 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 15 15 15 16 16 9 15 11 16 8 28 13 17 17 29 30 17 31 32 8 10 12 13 18 10 11 19 14 14 20 21 22 23 16 24 25 26 27 1.3872 1.4549 1.3866 1.4555 1.4406 0.9841 1.4692 1.3053 1.4384 1.0212 1.0166 1.4324 1.0147 1.0135 1.5125 1.401 1.4039 1.551 1.1157 1.3957 1.4131 1.0933 1.3975 1.3973 1.0892 1.1131 1.1132 1.0879 1.5263 1.1041 1.1053 1.1042 1.105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 9 11 8 13 17 17 29 17 17 31 8 8 10 3 3 3 7 7 13 1 1 10 7 7 9 2 2 9 7 7 14 4 4 4 8 8 21 11 11 12 1 1 1 16 16 24 2 2 2 15 15 26 4 4 5 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 15 16 28 17 29 30 30 31 32 32 10 12 12 7 13 18 13 18 18 10 11 11 9 19 19 9 14 14 14 20 20 8 21 22 21 22 22 12 23 23 16 24 25 24 25 25 15 26 27 26 27 27 5 6 6 113.18 113.4156 109.0634 122.5842 112.7962 113.8739 109.6657 116.0543 115.1666 110.6056 120.1079 119.1535 120.7386 106.3569 109.345 107.6006 110.5281 111.6482 111.1794 117.2418 122.0561 120.6789 118.5649 120.6495 120.7752 122.3246 117.1182 120.5355 120.7913 120.0382 119.1705 106.5282 112.8287 111.7306 108.714 109.7815 107.2201 118.677 119.817 121.5059 110.128 102.2018 107.6409 113.4531 112.2228 110.5902 110.2993 102.1783 107.4951 113.4369 112.1793 110.6458 118.3199 128.1486 113.515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 15 15 9 9 9 16 16 11 11 11 28 28 28 17 17 17 13 13 29 29 30 30 31 31 32 32 10 10 10 12 12 12 8 8 12 12 8 8 10 10 3 3 3 7 7 7 18 18 18 1 1 11 11 1 1 10 10 2 2 9 9 7 7 20 20 1 1 1 24 24 24 25 25 25 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 9 9 15 15 15 11 11 16 16 16 8 8 8 13 13 13 17 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 10 11 16 24 25 9 14 15 26 27 7 13 18 8 21 22 5 6 4 6 4 6 4 5 4 5 3 13 18 3 13 18 9 19 9 19 14 20 14 20 4 21 22 4 21 22 4 21 22 7 19 7 19 2 14 2 14 12 23 12 23 11 23 11 23 2 26 27 2 26 27 2 26 27 -163.2316 18.5108 -46.7699 -167.6296 75.8619 16.796 -164.8951 -45.1142 -166.0227 77.4755 -177.058 -57.6934 63.1762 -174.6277 -55.4163 65.4845 172.724 -8.8578 3.7466 -174.8968 129.565 -49.0784 159.0923 -22.4263 27.5981 -153.9205 19.9628 -98.627 137.0624 -159.9755 81.4348 -42.8758 179.5612 -1.6035 -0.5016 178.3337 -179.0308 1.012 1.0314 -178.9258 74.4167 -47.4412 -164.4422 -168.8289 69.3132 -47.6878 -44.2503 -166.1082 76.8909 -178.8815 2.2846 -0.5986 -179.4324 -2.349 179.3985 179.4522 1.1997 -179.0097 0.8616 -0.6688 179.2025 -0.4307 179.7003 179.5268 -0.3422 61.4786 175.4011 -58.3191 175.3308 -70.7467 55.5331 -58.4156 55.5069 -178.2133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 192 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7528 LenP2D= 24559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.72D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00310 0.00658 0.00916 0.01053 0.01166 0.01379 0.01477 0.01517 0.01875 0.01972 0.01991 0.02002 0.02072 0.02084 0.02116 0.02120 0.02123 0.02150 0.02916 0.03950 0.04794 0.05130 0.05415 0.05578 0.05697 0.06107 0.06174 0.06530 0.07990 0.10228 0.10634 0.11410 0.11706 0.12689 0.13661 0.15544 0.15692 0.15966 0.16003 0.16007 0.16023 0.16181 0.16537 0.18444 0.19367 0.19930 0.20703 0.22640 0.23795 0.24122 0.24653 0.24669 0.24975 0.25051 0.25712 0.26212 0.28908 0.30854 0.32005 0.32183 0.32600 0.33109 0.33142 0.33227 0.33251 0.34128 0.34516 0.34922 0.35057 0.36423 0.36587 0.38889 0.39269 0.39706 0.40502 0.41959 0.42016 0.43778 0.44400 0.45012 0.45275 0.45403 0.45777 0.46102 0.46353 0.46485 0.48055 0.49296 0.65579 RFO step: Lambda=-4.05959866D-07. 1 2 3 0.00127109 0.00000168 0.00000000 0.00000059 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.68024 2.79178 2.68073 2.79187 2.75445 1.90368 2.78856 2.48228 2.64380 1.92388 1.92386 2.64557 1.92221 1.91973 2.87120 2.66715 2.68263 2.95484 2.10367 2.66035 2.68835 2.06577 2.66349 2.66469 2.07233 2.10324 2.10458 2.06858 2.89506 2.08248 2.09323 2.08267 2.09345 1.97075 1.96968 1.79434 2.09895 2.01572 2.09730 2.05697 2.10774 2.07871 2.05927 2.10409 2.09575 2.08300 1.92765 1.87765 1.91534 1.95314 1.91332 1.87561 2.05691 2.12721 2.09906 2.09843 2.08679 2.09746 2.13709 2.05840 2.08764 2.10454 2.09484 2.08378 1.85136 1.95031 1.98305 1.89426 1.89705 1.88544 2.09314 2.06767 2.12238 1.92051 1.84293 1.90899 1.94848 1.92437 1.91674 1.92101 1.84296 1.90842 1.94945 1.92326 1.91694 2.09132 2.19767 1.99411 -2.86384 0.27651 -0.81697 -2.92214 1.29946 0.26077 -2.89266 -0.80057 -2.90719 1.31444 -2.76026 -0.62398 1.41156 3.11580 -1.10610 1.03285 3.01009 -0.11702 -0.02377 3.10497 2.61424 -0.54021 2.78948 -0.33834 -0.05568 3.09969 0.35604 -1.73534 2.46860 -2.81377 1.37803 -0.70121 3.10050 -0.07520 -0.01307 3.09440 -3.08664 0.06306 0.02707 -3.10641 0.75879 -1.33935 2.89729 2.87924 0.78110 -1.26545 -1.30258 2.88246 0.83592 3.12413 0.01686 -0.01624 -3.12351 0.02110 -3.10847 -3.12177 0.03185 3.13517 -0.00807 -0.01791 3.12203 -0.01149 3.13181 3.12205 -0.01784 1.10573 -3.13616 -1.00038 -3.13711 -1.09581 1.03996 -1.00148 1.03982 -3.10759 0.00006 -0.00002 0.00005 -0.00002 0.00015 -0.00010 0.00017 0.00012 -0.00003 -0.00004 0.00002 0.00004 0.00003 0.00006 -0.00009 0.00001 0.00001 0.00007 0.00000 -0.00001 -0.00006 -0.00001 0.00000 -0.00004 -0.00001 -0.00007 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00010 -0.00009 0.00004 -0.00003 0.00001 0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00010 0.00007 -0.00001 0.00004 0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00013 -0.00006 -0.00004 0.00003 -0.00006 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00005 0.00004 -0.00004 0.00000 0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00004 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00003 -0.00002 -0.00004 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00007 -0.00002 0.00005 -0.00001 0.00024 -0.00010 0.00013 0.00008 0.00004 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00014 -0.00001 0.00001 -0.00010 0.00003 -0.00001 -0.00005 0.00000 0.00000 -0.00004 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00010 -0.00010 0.00013 -0.00021 0.00015 -0.00012 0.00004 -0.00007 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00017 0.00001 -0.00003 0.00023 0.00005 -0.00009 -0.00005 0.00004 0.00001 0.00001 0.00002 -0.00003 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00004 -0.00010 0.00014 0.00004 0.00001 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-0.00013 0.00005 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00022 -0.00023 -0.00053 -0.00018 0.00019 0.00010 0.00032 0.00019 -0.00022 -0.00002 0.00006 0.00005 -0.00011 -0.00036 -0.00002 -0.00021 0.00035 0.00028 -0.00005 -0.00010 0.00008 0.00002 0.00003 0.00003 -0.00007 0.00010 -0.00010 0.00000 0.00008 -0.00008 0.00000 0.00041 -0.00020 0.00008 0.00020 -0.00035 -0.00013 -0.00002 -0.00002 0.00004 0.00006 -0.00005 -0.00003 -0.00003 0.00002 0.00003 0.00004 -0.00004 -0.00003 -0.00002 0.00001 0.00004 -0.00004 0.00012 -0.00008 -0.00013 -0.00025 0.00000 0.00003 0.00004 -0.00019 -0.00008 -0.00005 -0.00003 -0.00003 -0.00099 -0.00078 -0.00097 -0.00334 -0.00296 -0.00322 0.00094 0.00067 -0.00044 -0.00021 0.00090 0.00113 -0.00007 -0.00032 0.00011 -0.00014 0.00227 0.00231 0.00196 0.00218 0.00222 0.00187 -0.00003 -0.00019 0.00006 -0.00010 0.00006 0.00000 -0.00003 -0.00009 0.00063 0.00054 0.00077 0.00039 0.00030 0.00053 0.00092 0.00083 0.00106 -0.00022 -0.00006 -0.00009 0.00007 0.00034 0.00022 0.00021 0.00010 -0.00018 -0.00008 -0.00006 0.00003 0.00003 -0.00007 0.00009 -0.00001 0.00032 0.00029 0.00033 0.00029 0.00025 0.00029 0.00032 0.00029 0.00033 0.00023 -0.00006 0.00021 -0.00006 0.00055 -0.00030 0.00042 0.00025 -0.00014 -0.00010 0.00003 0.00002 0.00003 0.00009 -0.00042 0.00004 0.00004 -0.00002 0.00005 -0.00004 -0.00013 -0.00001 -0.00002 -0.00010 -0.00003 -0.00016 0.00007 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00032 -0.00033 -0.00040 -0.00039 0.00034 -0.00002 0.00036 0.00012 -0.00024 -0.00001 0.00008 0.00006 -0.00013 -0.00053 -0.00001 -0.00024 0.00059 0.00033 -0.00014 -0.00015 0.00012 0.00003 0.00004 0.00005 -0.00010 0.00014 -0.00013 0.00000 0.00008 -0.00008 -0.00001 0.00029 -0.00016 -0.00003 0.00034 -0.00031 -0.00012 -0.00002 -0.00004 0.00005 0.00007 -0.00004 -0.00005 -0.00005 0.00003 0.00005 0.00006 -0.00003 -0.00006 -0.00004 0.00002 0.00005 -0.00009 0.00018 -0.00009 -0.00017 -0.00033 -0.00002 0.00002 0.00002 -0.00027 -0.00011 -0.00008 -0.00004 -0.00006 -0.00127 -0.00088 -0.00118 -0.00252 -0.00201 -0.00231 0.00040 0.00082 -0.00082 -0.00119 0.00069 0.00031 -0.00142 -0.00101 -0.00092 -0.00051 0.00190 0.00189 0.00148 0.00190 0.00189 0.00147 0.00011 -0.00006 0.00011 -0.00006 -0.00003 -0.00008 -0.00004 -0.00008 0.00101 0.00086 0.00098 0.00071 0.00056 0.00068 0.00138 0.00122 0.00134 -0.00032 -0.00016 -0.00016 0.00000 0.00047 0.00031 0.00031 0.00015 -0.00023 -0.00012 -0.00008 0.00003 0.00002 -0.00009 0.00007 -0.00005 0.00048 0.00044 0.00050 0.00044 0.00040 0.00046 0.00048 0.00045 0.00050 2.68048 2.79172 2.68094 2.79181 2.75500 1.90338 2.78898 2.48253 2.64366 1.92378 1.92388 2.64559 1.92224 1.91982 2.87079 2.66719 2.68266 2.95483 2.10372 2.66031 2.68822 2.06575 2.66347 2.66460 2.07230 2.10308 2.10465 2.06857 2.89505 2.08247 2.09325 2.08266 2.09347 1.97043 1.96935 1.79394 2.09856 2.01605 2.09727 2.05734 2.10786 2.07846 2.05926 2.10417 2.09581 2.08286 1.92712 1.87764 1.91510 1.95373 1.91365 1.87547 2.05676 2.12734 2.09908 2.09847 2.08684 2.09736 2.13723 2.05826 2.08763 2.10462 2.09476 2.08377 1.85165 1.95015 1.98302 1.89460 1.89674 1.88532 2.09312 2.06763 2.12243 1.92058 1.84289 1.90894 1.94843 1.92440 1.91678 1.92107 1.84293 1.90837 1.94941 1.92328 1.91700 2.09123 2.19785 1.99402 -2.86401 0.27618 -0.81700 -2.92211 1.29948 0.26050 -2.89277 -0.80065 -2.90723 1.31438 -2.76153 -0.62486 1.41038 3.11328 -1.10811 1.03054 3.01049 -0.11620 -0.02458 3.10378 2.61493 -0.53990 2.78806 -0.33935 -0.05660 3.09917 0.35794 -1.73345 2.47008 -2.81187 1.37992 -0.69974 3.10061 -0.07526 -0.01297 3.09435 -3.08668 0.06298 0.02703 -3.10649 0.75980 -1.33849 2.89827 2.87995 0.78166 -1.26477 -1.30121 2.88369 0.83726 3.12381 0.01670 -0.01640 -3.12351 0.02157 -3.10816 -3.12146 0.03200 3.13494 -0.00819 -0.01798 3.12207 -0.01147 3.13172 3.12211 -0.01789 1.10620 -3.13571 -0.99989 -3.13668 -1.09541 1.04042 -1.00100 1.04027 -3.10709 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000036 0.007017 0.001271 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.265165e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 15 15 15 16 16 9 15 11 16 8 28 13 17 17 29 30 17 31 32 8 10 12 13 18 10 11 19 14 14 20 21 22 23 16 24 25 26 27 1.4183 1.4773 1.4186 1.4774 1.4576 1.0074 1.4756 1.3136 1.399 1.0181 1.0181 1.4 1.0172 1.0159 1.5194 1.4114 1.4196 1.5636 1.1132 1.4078 1.4226 1.0932 1.4095 1.4101 1.0966 1.113 1.1137 1.0946 1.532 1.102 1.1077 1.1021 1.1078 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 9 11 8 13 17 17 29 17 17 31 8 8 10 3 3 3 7 7 13 1 1 10 7 7 9 2 2 9 7 7 14 4 4 4 8 8 21 11 11 12 1 1 1 16 16 24 2 2 2 15 15 26 4 4 5 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 15 16 28 17 29 30 30 31 32 32 10 12 12 7 13 18 13 18 18 10 11 11 9 19 19 9 14 14 14 20 20 8 21 22 21 22 22 12 23 23 16 24 25 24 25 25 15 26 27 26 27 27 5 6 6 112.9158 112.8544 102.8083 120.2609 115.492 120.1662 117.8558 120.7647 119.1011 117.9876 120.5557 120.0777 119.347 110.4464 107.5816 109.7408 111.9068 109.6253 107.4648 117.8523 121.8804 120.2672 120.2312 119.5644 120.1754 122.4462 117.9375 119.6129 120.581 120.0256 119.3918 106.0749 111.7448 113.6203 108.5332 108.6929 108.0277 119.9281 118.4686 121.6032 110.0369 105.5921 109.3773 111.6398 110.2584 109.8209 110.066 105.594 109.3446 111.6954 110.1945 109.8327 119.824 125.9173 114.2541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 15 15 9 9 9 16 16 11 11 11 28 28 28 17 17 17 13 13 29 29 30 30 31 31 32 32 10 10 10 12 12 12 8 8 12 12 8 8 10 10 3 3 3 7 7 7 18 18 18 1 1 11 11 1 1 10 10 2 2 9 9 7 7 20 20 1 1 1 24 24 24 25 25 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 9 9 15 15 15 11 11 16 16 16 8 8 8 13 13 13 17 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 10 11 16 24 25 9 14 15 26 27 7 13 18 8 21 22 5 6 4 6 4 6 4 5 4 5 3 13 18 3 13 18 9 19 9 19 14 20 14 20 4 21 22 4 21 22 4 21 22 7 19 7 19 2 14 2 14 12 23 12 23 11 23 11 23 2 26 27 2 26 27 2 26 -164.0857 15.8429 -46.8091 -167.4261 74.4537 14.9411 -165.7369 -45.8691 -166.5694 75.312 -158.1513 -35.7512 80.8766 178.5221 -63.3747 59.1781 172.4657 -6.7049 -1.3616 177.9016 149.7851 -30.9517 159.8253 -19.3854 -3.1902 177.599 20.3995 -99.4278 141.4404 -161.2173 78.9554 -40.1765 177.6458 -4.3089 -0.7491 177.2962 -176.8517 3.6131 1.551 -177.9842 43.4755 -76.739 166.0024 164.9683 44.7538 -72.5048 -74.6325 165.1531 47.8944 178.9995 0.9662 -0.9304 -178.9637 1.2089 -178.1021 -178.8642 1.8248 179.6321 -0.4626 -1.026 178.8793 -0.6581 179.4397 178.88 -1.0222 63.3534 -179.6885 -57.3177 -179.7433 -62.7853 59.5856 -57.3808 59.5772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1359999999999 AuxInfo=1/0/N:12,14,16,15,10,13,7,8,11,9,17,5,6,4,3,2,1/E:(12,13)/CRV:1.3,2.3,5.3,7.3,9.3,10.3,11.3,14.2/rA:32OOON2NNC3CC3C3C3C3CC3CCC3HHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s1;s7s9;s2s9;s7;s4s8;s11s12;s1;s2s15;s4s5s6;s8;s10;s12;s13;s13;s14;s15;s15;s16;s16;s3;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.891225 0.000000 4.835770 6.275787 0.000000 7.002561 7.779602 2.964184 0.000000 9.246165 10.104088 4.990918 2.356705 0.000000 8.239077 8.915384 5.055882 2.462820 2.400980 0.000000 3.655523 4.172696 2.364383 3.761845 6.117618 5.452409 0.000000 4.900725 5.684594 1.440595 2.420854 4.739146 4.487293 1.512526 0.000000 1.387201 2.452585 4.046834 5.974402 8.289541 7.317566 2.404310 3.796687 0.000000 2.375881 3.720850 2.664583 4.709328 7.005363 6.236337 1.400996 2.525168 1.395701 0.000000 2.449901 1.386645 4.922244 6.423624 8.760980 7.685087 2.786666 4.298904 1.413106 2.440791 0.000000 4.172722 3.652673 3.656478 4.443846 6.746374 5.948288 1.403928 2.515483 2.786020 2.438125 2.404048 0.000000 5.658824 6.384003 2.441525 1.469200 3.737339 2.988984 2.517627 1.550961 4.607857 3.423411 5.044343 3.254511 0.000000 3.719869 2.375379 4.776145 5.778005 8.078644 7.078593 2.435526 3.809601 2.440609 2.835374 1.397500 1.397271 4.496743 0.000000 1.454935 2.447295 6.164925 8.308800 10.593905 9.532301 4.762794 6.129942 2.372772 3.641497 2.743876 4.954734 6.938469 4.131468 0.000000 2.444307 1.455479 6.795633 8.516121 10.813098 9.531571 4.962449 6.441579 2.749194 4.136755 2.375980 4.768424 7.081653 3.648246 1.526265 0.000000 7.998204 8.777786 4.134121 1.305313 1.438355 1.432399 4.918029 3.675136 7.022701 5.798911 7.457865 5.528029 2.434742 6.808162 9.323973 9.468190 0.000000 5.697323 6.170226 2.071732 2.567764 4.709386 4.857273 2.185761 1.115686 4.519740 3.359317 4.818425 2.741709 2.213725 4.101194 6.817131 7.084907 3.854404 0.000000 2.607064 4.616966 2.303482 4.708899 6.867942 6.242919 2.172469 2.742024 2.169024 1.093256 3.435667 3.430748 3.573874 3.928507 4.011887 4.786391 5.750958 3.660440 0.000000 5.261776 4.522790 4.044912 4.210004 6.376044 5.705544 2.165233 2.712518 3.875131 3.422415 3.390192 1.089183 3.264724 2.149942 6.014156 5.738465 5.239881 2.577355 4.327409 0.000000 5.299822 6.385393 2.590435 2.160245 4.108625 3.016035 2.830041 2.180003 4.452752 3.298722 5.093190 3.765438 1.113145 4.819840 6.651132 6.868199 2.786087 3.108841 3.236971 4.026132 0.000000 5.828332 6.074205 3.386993 2.146811 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6.787281 6.169028 1.411392 2.545760 1.407797 0.000000 2.483302 1.418579 5.068490 6.480759 8.749722 7.646909 2.835549 4.353993 1.422613 2.454512 0.000000 4.233631 3.720503 3.749513 4.647984 6.963445 5.915662 1.419585 2.546699 2.816064 2.443596 2.440921 0.000000 5.764268 6.471551 2.438529 1.475642 3.707288 2.885317 2.554650 1.563636 4.676145 3.480438 5.111110 3.294041 0.000000 3.758771 2.423312 4.887875 5.948238 8.244767 7.043637 2.457721 3.845880 2.447858 2.828940 1.409460 1.410095 4.538934 0.000000 1.477344 2.466343 6.351385 8.228076 10.347114 9.517608 4.841521 6.213664 2.413702 3.699716 2.771787 5.018286 7.050619 4.168806 0.000000 2.465865 1.477393 6.964363 8.492974 10.641709 9.493337 5.039212 6.516990 2.780265 4.178411 2.413097 4.841264 7.167745 3.704979 1.532000 0.000000 7.868786 8.829270 3.884618 1.313567 1.399039 1.399973 4.930301 3.682503 6.944750 5.692022 7.490494 5.686448 2.420042 6.938281 9.241319 9.421313 0.000000 5.760418 6.243469 2.111860 2.767544 4.984681 4.755559 2.164238 1.113217 4.555106 3.374305 4.854905 2.724846 2.174632 4.105120 6.898794 7.154370 3.991166 0.000000 2.638126 4.658933 2.407896 4.450946 6.483436 6.172654 2.170145 2.747826 2.173472 1.093156 3.446246 3.433610 3.633827 3.921754 4.066633 4.819426 5.545355 3.675429 0.000000 5.329794 4.591897 4.124548 4.570610 6.806696 5.711323 2.185356 2.755034 3.912444 3.438839 3.430635 1.096630 3.310871 2.169977 6.080704 5.817359 5.533984 2.553244 4.341507 0.000000 5.249892 6.127928 2.816080 2.152478 4.068329 2.979282 2.675745 2.188611 4.301648 3.224731 4.839543 3.491142 1.112986 4.502259 6.560733 6.649046 2.794073 3.078445 3.317403 3.763715 0.000000 6.278498 6.487691 3.385547 2.175956 4.150985 2.867230 2.897124 2.191234 5.059349 4.042410 5.192319 3.138608 1.113695 4.368828 7.439936 7.346004 2.796118 2.412847 4.434532 2.850957 1.801739 0.000000 4.636425 2.612142 5.877091 6.742692 9.003299 7.658421 3.458855 4.736123 3.431413 3.923365 2.157712 2.191887 5.324572 1.094647 4.786745 4.048955 7.667559 4.840052 5.016121 2.522093 5.340128 4.963431 0.000000 2.066917 3.434726 7.017129 8.903971 10.918649 10.142093 5.730259 7.024789 3.309008 4.479237 3.816368 6.028619 7.794543 5.223623 1.102002 2.192395 9.869011 7.783328 4.644146 7.106344 7.211447 8.259256 5.843189 0.000000 2.120242 2.705389 6.497671 8.568508 10.755146 10.049774 5.030743 6.390819 2.795180 3.988506 3.020105 5.140548 7.421080 4.292147 1.107690 2.179260 9.671422 6.939072 4.375185 6.153546 7.078153 7.798505 4.847223 1.808094 0.000000 3.434881 2.067057 8.007336 9.565026 11.729837 10.543750 6.046292 7.543445 3.823366 5.230134 3.307407 5.727874 8.222977 4.482592 2.193166 1.102103 10.497588 8.121522 5.871301 6.644979 7.725804 8.350767 4.620527 2.577063 2.539081 0.000000 2.703368 2.119955 7.058482 8.335664 10.372608 9.095857 5.177865 6.589982 3.033192 4.313756 2.801072 5.048215 7.011599 4.007463 2.178532 1.107805 9.145859 7.332532 4.897858 6.014457 6.352716 7.184856 4.380905 2.537336 3.098566 1.808401 0.000000 5.871311 7.347497 1.007383 1.944933 3.705207 4.285921 3.237180 1.946903 5.088301 3.680736 5.948123 4.463131 2.333798 5.685758 7.268884 7.847810 3.120122 2.442817 3.251135 4.682858 2.810672 3.332221 6.636956 7.895025 7.468150 8.909318 7.860915 0.000000 8.910724 10.261127 4.339502 2.500361 1.018072 3.261467 6.146429 4.717762 8.130042 6.763344 8.873619 7.107033 3.966332 8.419105 10.347932 10.774699 2.054214 4.888232 6.356799 6.992259 4.415225 4.559006 9.230890 10.906895 10.681440 11.864069 10.584593 3.342886 0.000000 9.868189 10.932501 5.622107 3.221896 1.018062 2.579866 6.983451 5.642254 9.006414 7.720616 9.590602 7.735127 4.504155 9.016786 11.272502 11.500698 2.103620 5.786549 7.462682 7.488184 4.866603 4.771239 9.713383 11.852236 11.698576 12.582626 11.197070 4.696131 1.743986 0.000000 8.965652 9.704459 5.761882 3.298758 2.551969 1.017187 6.330864 5.371946 8.087369 7.024790 8.499841 6.872020 3.855902 7.948773 10.272974 10.234757 2.109839 5.759282 6.968999 6.688415 3.808981 3.859112 8.551366 10.837879 10.862842 11.283314 9.761293 5.098844 3.553268 2.475199 0.000000 7.708825 8.129980 4.877708 2.670974 3.282088 1.015876 4.895811 4.134871 6.694827 5.720493 6.941189 5.250931 2.581720 6.291741 8.934054 8.780541 2.091724 4.521009 5.881085 5.038456 2.568949 2.302753 6.839516 9.596061 9.487649 9.803749 8.364646 4.458079 4.114617 3.573887 1.742562 0.000000 1.2118388 0.1736940 0.1677883 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= 190 190 191 191 192 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7521 LenP2D= 24535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.08D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 192 192 192 192 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -816.737086509856 -816.771597921136 -0.034511411280 -816.973175471518 -0.201577550382 -816.965117615773 0.008057855745 -817.024880666121 -0.059763050349 -817.029281959197 -0.004401293075 -817.029536558478 -0.000254599281 -817.029590008370 -0.000053449893 -817.029595881202 -0.000005872832 -817.029665425159 -0.000069543956 -817.029665517639 -0.000000092481 -817.029665648518 -0.000000130879 -817.029665688952 -0.000000040434 -817.029665700133 -0.000000011180 -817.029665700621 -0.000000000488 -817.029665700647 -0.000000000026 -817.029665700656 -0.000000000009 -817.029665701 17 8.137400034789e+02 -4.256290215238e+03 1.452411039464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.95288580e-01 7.79667279e-01 -8.59417520e-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 29 30 31 32 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001845090 0.011024092 0.008054521 -0.009807102 -0.008239779 -0.007518328 0.000129553 0.006415791 0.018500660 0.003588533 0.004508877 0.005437097 -0.011503784 -0.000474440 -0.010339998 -0.000443148 -0.007399528 0.017806071 0.008939032 -0.004673623 0.005617129 -0.004328125 0.003546882 -0.004551541 0.007985885 -0.001607503 -0.003898972 0.003074727 0.000802967 -0.000314411 0.005683428 -0.004193962 0.000966217 0.002776564 -0.004521227 -0.005646579 0.004595180 -0.008971480 -0.006454339 0.002733407 -0.001735831 -0.000721910 -0.005979553 0.008544665 0.007356344 -0.011737319 -0.000975108 -0.005383454 0.011794569 -0.001209193 -0.000805297 0.000633500 0.004212180 -0.009436531 -0.000848760 -0.001271833 -0.000636941 0.003535061 -0.003281822 -0.001560247 -0.002516906 -0.000425898 0.001702496 0.000145078 -0.000526947 0.000485935 -0.002979916 -0.001460576 -0.002752605 -0.007280616 -0.003626304 -0.002934398 -0.005205987 -0.001405550 -0.002137723 -0.001533704 0.007512540 0.003885425 -0.001915764 0.004812971 0.003035259 0.006926565 -0.000439080 -0.000466739 -0.005927476 0.000980103 0.005681266 0.009066529 0.004765212 -0.007545324 0.010147468 0.000490831 -0.000208229 -0.011592012 -0.001177429 -0.005214854 0.018500660 0.005959474 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -817.047181522941 -817.047209277169 -0.000027754228 -817.047207547454 0.000001729715 -817.047209609031 -0.000002061577 -817.047209659031 -0.000000050001 -817.047209663137 -0.000000004106 -817.047209663521 -0.000000000383 -817.047209663558 -0.000000000038 -817.047209663531 0.000000000027 -817.047209664 9 8.132396330520e+02 -4.246101575178e+03 1.447696984955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 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 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 -18.786988 -18.785075 -18.721249 -14.022167 -14.012814 -13.967580 -10.007579 -9.959026 -9.957915 -9.951339 -9.950786 -9.933819 -9.918391 -9.896244 -9.895128 -9.891763 -9.885434 -0.978496 -0.944564 -0.905035 -0.895123 -0.805054 -0.791865 -0.769065 -0.707240 -0.676600 -0.662047 -0.633374 -0.598196 -0.569125 -0.546078 -0.534053 -0.503528 -0.497576 -0.488641 -0.473220 -0.453978 -0.449246 -0.436456 -0.422825 -0.412542 -0.397198 -0.395938 -0.380786 -0.379645 -0.372299 -0.368013 -0.357034 -0.340330 -0.322936 -0.319513 -0.311697 -0.306101 -0.278365 -0.260460 -0.253281 -0.252020 -0.231464 -0.214009 -0.198077 -0.191291 -0.184252 -0.171297 -0.021667 -0.013465 0.005988 0.027378 0.036291 0.073090 0.083436 0.091478 0.095335 0.104738 0.105516 0.109307 0.114573 0.121372 0.124181 0.146768 0.156581 0.157785 0.161815 0.168421 0.174059 0.176521 0.183412 0.195166 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6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13238 0.85930 0.94890 0.91159 0.97774 1.20964 1.22770 0.17967 0.39962 0.41960 1.13237 0.85931 0.94798 0.91141 1.03785 1.12832 1.25048 0.24966 0.31422 0.43208 1.13234 0.85947 0.94135 0.92692 1.09376 1.30485 1.04314 0.32668 0.50933 0.34604 1.15958 0.83062 0.86065 0.71163 0.89628 1.00825 1.06491 -0.01742 0.31259 0.34553 1.15910 0.83135 0.82226 0.73404 0.94600 1.21245 0.98640 0.16526 0.55244 0.22394 1.15906 0.83143 0.81927 0.72038 1.04421 1.11187 0.99786 0.31360 0.40807 0.24726 1.17437 0.81396 0.75413 0.40770 0.89244 0.83434 0.86713 -0.13202 -0.00144 -0.09137 1.17442 0.81398 0.73800 0.62105 0.89414 0.92118 0.73799 0.08042 0.16998 0.03984 1.17437 0.81397 0.76641 0.28634 0.90411 0.81230 0.84053 -0.04778 0.13652 0.04792 1.17431 0.81397 0.74494 0.60323 0.89155 0.84212 0.90249 0.13490 0.22399 0.22845 1.17437 0.81400 0.76567 0.30178 0.76806 0.90031 0.89006 -0.00785 0.10988 0.08899 1.17435 0.81409 0.74618 0.55344 0.90135 0.85113 0.87043 0.15348 0.22066 0.15253 1.17435 0.81420 0.73302 0.64731 0.81274 0.92794 0.88935 0.06096 0.23521 0.18520 1.17434 0.81408 0.74703 0.55849 0.90596 0.84370 0.88020 0.06826 0.18959 0.18685 1.17439 0.81418 0.74713 0.61090 0.70757 0.98146 0.90677 0.06645 0.21851 0.08905 1.17439 0.81418 0.74731 0.60999 0.92605 0.79767 0.87127 0.18032 0.11616 0.07832 1.17447 0.81462 0.78487 0.18104 0.87965 0.81901 0.82138 0.00646 0.16063 0.12028 0.51575 0.27639 0.50505 0.19080 0.51621 0.25175 0.50936 0.25075 0.51375 0.28972 0.51206 0.24427 0.51290 0.26352 0.51086 0.26044 0.51301 0.26316 0.51118 0.26303 0.46342 0.17684 0.48961 0.18551 0.49503 0.20666 0.49313 0.19381 0.49282 0.16554 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.266135 -0.263694 -0.483876 -0.172622 -0.633231 -0.653015 0.480758 -0.191014 0.265307 -0.559970 0.194726 -0.437631 -0.480279 -0.368498 -0.316412 -0.315667 0.237597 0.207855 0.304148 0.232035 0.239892 0.196532 0.243670 0.223583 0.228695 0.223824 0.225785 0.359737 0.324879 0.298314 0.313067 0.341642 0.00000 1.27428814e+00 1.01199502e+00 -1.44178521e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2389 2.5722 -3.6647 5.5260 -48.9812 -99.0004 -100.9088 0.2075 -11.8183 -2.0181 33.9823 -16.0369 -17.9454 0.2075 -11.8183 -2.0181 147.9306 -19.0579 -17.7983 -9.8453 83.2686 2.2946 22.2976 0.0951 -17.1000 -17.7001 -4490.8712 -560.9624 -711.8901 76.9826 -154.8599 39.6209 -56.4023 34.7210 -49.4757 -1191.6768 -1159.9713 -194.0641 -141.5661 -17.7246 68.3300 0 -817.0472097 4.46E-9 6.205E-5 25.265014,-11.9230761,-13.3419379,0.1543005,-8.7866118,-1.5003914 C01 [X(C11H15N3O3)] 1.2742881 1.011995 -1.4417852 @ -0.000039438 0.000052809 0.000081767 -0.000077569 0.000007663 -0.000049357 0.000016679 0.000044210 0.000220303 0.000088226 0.000002681 0.000147397 -0.000042954 -0.000085153 0.000051052 0.000074158 0.000048988 0.000037535 0.000114408 -0.000002817 0.000102370 -0.000091140 -0.000070133 -0.000300108 0.000005808 -0.000080211 -0.000113810 -0.000019507 0.000024788 0.000000035 0.000074696 0.000042772 0.000100912 -0.000074850 0.000005780 -0.000004554 -0.000145681 0.000081905 -0.000010217 0.000027125 -0.000028847 -0.000018222 0.000016368 -0.000009223 -0.000030126 0.000020606 -0.000009195 0.000028065 0.000081570 -0.000009161 -0.000078857 0.000021234 -0.000000360 0.000016994 -0.000005492 -0.000002729 -0.000002894 0.000001232 0.000013767 -0.000001246 0.000061369 -0.000054247 -0.000014064 -0.000001901 -0.000004349 -0.000015888 0.000000500 0.000011385 0.000002759 0.000009417 -0.000003523 0.000005952 0.000005729 -0.000011511 0.000009024 0.000005294 -0.000004010 0.000000625 0.000008389 0.000004202 -0.000003647 -0.000099749 -0.000040337 -0.000051692 0.000002935 0.000045166 -0.000028452 0.000008276 0.000017485 -0.000031215 0.000006434 0.000031087 -0.000016270 -0.000052173 -0.000018881 -0.000034174 222.1359999999999 AuxInfo=1/0/N:12,14,16,15,10,13,7,8,11,9,17,5,6,4,3,2,1/E:(12,13)/CRV:1.3,2.3,5.3,7.3,9.3,10.3,11.3,14.2/rA:32OOON2NNC3CC3C3C3C3CC3CCC3HHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s1;s7s9;s2s9;s7;s4s8;s11s12;s1;s2s15;s4s5s6;s8;s10;s12;s13;s13;s14;s15;s15;s16;s16;s3;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000210707 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H15N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1359999999999 0 1 AuxInfo=1/0/N:12,14,16,15,10,13,7,8,11,9,17,5,6,4,3,2,1/E:(12,13)/CRV:1.3,2.3,5.3,7.3,9.3,10.3,11.3,14.2/rA:32OOON2NNC3CC3C3C3C3CC3CCC3HHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s1;s7s9;s2s9;s7;s4s8;s11s12;s1;s2s15;s4s5s6;s8;s10;s12;s13;s13;s14;s15;s15;s16;s16;s3;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30502.inp" -scrdir="/scratch/" chk=000210707-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 000210707 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000305 0.000072 0.073544 0.020214 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.684513e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1168.1177316590 200 468 200 63 63 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1359999999999 AuxInfo=1/0/N:12,14,16,15,10,13,7,8,11,9,17,5,6,4,3,2,1/E:(12,13)/CRV:1.3,2.3,5.3,7.3,9.3,10.3,11.3,14.2/rA:32OOON2NNC3CC3C3C3C3CC3CCC3HHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s1;s7s9;s2s9;s7;s4s8;s11s12;s1;s2s15;s4s5s6;s8;s10;s12;s13;s13;s14;s15;s15;s16;s16;s3;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.932895 0.000000 4.990416 6.458407 0.000000 6.861117 7.864016 2.627175 0.000000 8.928923 10.107286 4.638598 2.347491 0.000000 8.216291 8.891118 4.893927 2.417213 2.350824 0.000000 3.721800 4.253511 2.445476 3.782283 6.111557 5.387795 0.000000 4.965226 5.771469 1.457590 2.429047 4.758986 4.401215 1.519377 0.000000 1.418324 2.490308 4.186770 5.896622 8.097603 7.262807 2.444329 3.839115 0.000000 2.420586 3.767376 2.787786 4.582639 6.787282 6.169029 1.411392 2.545760 1.407797 0.000000 2.483302 1.418579 5.068490 6.480760 8.749722 7.646909 2.835549 4.353994 1.422613 2.454512 0.000000 4.233631 3.720503 3.749513 4.647985 6.963445 5.915662 1.419584 2.546699 2.816064 2.443595 2.440920 0.000000 5.764268 6.471550 2.438529 1.475643 3.707289 2.885317 2.554650 1.563637 4.676145 3.480439 5.111110 3.294041 0.000000 3.758771 2.423312 4.887876 5.948239 8.244768 7.043638 2.457721 3.845881 2.447858 2.828940 1.409459 1.410095 4.538934 0.000000 1.477344 2.466342 6.351384 8.228076 10.347114 9.517608 4.841520 6.213664 2.413702 3.699715 2.771786 5.018285 7.050618 4.168805 0.000000 2.465865 1.477393 6.964363 8.492974 10.641709 9.493337 5.039212 6.516991 2.780265 4.178411 2.413096 4.841263 7.167744 3.704979 1.532000 0.000000 7.868786 8.829270 3.884618 1.313567 1.399039 1.399974 4.930301 3.682503 6.944750 5.692022 7.490494 5.686448 2.420042 6.938282 9.241319 9.421313 0.000000 5.760418 6.243468 2.111860 2.767544 4.984681 4.755560 2.164238 1.113217 4.555106 3.374305 4.854905 2.724846 2.174633 4.105120 6.898793 7.154369 3.991166 0.000000 2.638127 4.658933 2.407895 4.450946 6.483436 6.172655 2.170145 2.747826 2.173473 1.093157 3.446246 3.433609 3.633827 3.921754 4.066633 4.819426 5.545355 3.675428 0.000000 5.329795 4.591897 4.124548 4.570610 6.806697 5.711323 2.185356 2.755034 3.912444 3.438839 3.430635 1.096631 3.310871 2.169978 6.080704 5.817359 5.533984 2.553244 4.341507 0.000000 5.249892 6.127929 2.816080 2.152479 4.068329 2.979282 2.675746 2.188612 4.301649 3.224732 4.839543 3.491142 1.112985 4.502260 6.560733 6.649047 2.794072 3.078445 3.317404 3.763715 0.000000 6.278498 6.487691 3.385548 2.175957 4.150985 2.867231 2.897124 2.191235 5.059349 4.042411 5.192319 3.138609 1.113695 4.368828 7.439935 7.346004 2.796118 2.412847 4.434532 2.850957 1.801739 0.000000 4.636426 2.612142 5.877091 6.742693 9.003300 7.658421 3.458855 4.736124 3.431413 3.923365 2.157713 2.191888 5.324573 1.094647 4.786745 4.048955 7.667560 4.840052 5.016122 2.522093 5.340128 4.963431 0.000000 2.066917 3.434726 7.017129 8.903971 10.918649 10.142093 5.730259 7.024789 3.309008 4.479237 3.816368 6.028618 7.794543 5.223623 1.102003 2.192395 9.869011 7.783328 4.644146 7.106344 7.211447 8.259256 5.843189 0.000000 2.120242 2.705389 6.497671 8.568508 10.755147 10.049775 5.030742 6.390819 2.795180 3.988506 3.020105 5.140548 7.421080 4.292147 1.107691 2.179261 9.671421 6.939072 4.375185 6.153546 7.078154 7.798505 4.847223 1.808095 0.000000 3.434881 2.067058 8.007336 9.565026 11.729838 10.543751 6.046292 7.543445 3.823366 5.230134 3.307407 5.727874 8.222977 4.482592 2.193165 1.102103 10.497588 8.121522 5.871301 6.644979 7.725805 8.350767 4.620528 2.577063 2.539082 0.000000 2.703368 2.119955 7.058482 8.335664 10.372608 9.095857 5.177865 6.589982 3.033191 4.313756 2.801072 5.048214 7.011599 4.007463 2.178532 1.107805 9.145858 7.332531 4.897858 6.014456 6.352716 7.184855 4.380905 2.537336 3.098567 1.808402 0.000000 5.871311 7.347497 1.007383 1.944933 3.705207 4.285922 3.237181 1.946903 5.088301 3.680736 5.948123 4.463131 2.333798 5.685759 7.268884 7.847810 3.120122 2.442817 3.251135 4.682858 2.810672 3.332221 6.636957 7.895024 7.468150 8.909319 7.860915 0.000000 8.910724 10.261127 4.339502 2.500360 1.018071 3.261467 6.146430 4.717761 8.130042 6.763344 8.873619 7.107033 3.966332 8.419105 10.347931 10.774698 2.054214 4.888233 6.356799 6.992259 4.415224 4.559007 9.230890 10.906895 10.681440 11.864069 10.584593 3.342886 0.000000 9.868189 10.932501 5.622107 3.221896 1.018062 2.579866 6.983452 5.642254 9.006414 7.720617 9.590603 7.735127 4.504155 9.016786 11.272501 11.500697 2.103620 5.786549 7.462682 7.488184 4.866602 4.771239 9.713384 11.852235 11.698576 12.582627 11.197070 4.696131 1.743986 0.000000 8.965651 9.704459 5.761882 3.298758 2.551969 1.017187 6.330864 5.371945 8.087369 7.024791 8.499841 6.872020 3.855902 7.948774 10.272974 10.234756 2.109839 5.759282 6.968999 6.688414 3.808980 3.859112 8.551366 10.837878 10.862842 11.283315 9.761293 5.098843 3.553267 2.475199 0.000000 7.708825 8.129980 4.877707 2.670974 3.282089 1.015876 4.895812 4.134871 6.694826 5.720493 6.941189 5.250931 2.581719 6.291741 8.934053 8.780540 2.091724 4.521009 5.881085 5.038455 2.568949 2.302753 6.839517 9.596060 9.487649 9.803749 8.364645 4.458079 4.114617 3.573887 1.742562 0.000000 C11H15N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1359999999999 AuxInfo=1/0/N:12,14,16,15,10,13,7,8,11,9,17,5,6,4,3,2,1/E:(12,13)/CRV:1.3,2.3,5.3,7.3,9.3,10.3,11.3,14.2/rA:32OOON2NNC3CC3C3C3C3CC3CCC3HHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s1;s7s9;s2s9;s7;s4s8;s11s12;s1;s2s15;s4s5s6;s8;s10;s12;s13;s13;s14;s15;s15;s16;s16;s3;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2118388 0.1736940 0.1677883 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= 8778 NPrTT= 44953 LenC2= 7521 LenP2D= 24535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.08D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 191 191 192 192 192 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -816.768819137160 -816.796947698302 -0.028128561141 -816.995623055234 -0.198675356932 -816.992818738349 0.002804316885 -817.041692863205 -0.048874124856 -817.046972628334 -0.005279765129 -817.047219572117 -0.000246943782 -817.047246707435 -0.000027135319 -817.047253588665 -0.000006881230 -817.047194325606 0.000059263060 -817.047194455656 -0.000000130051 -817.047194566506 -0.000000110849 -817.047194618941 -0.000000052435 -817.047194627295 -0.000000008354 -817.047194627795 -0.000000000500 -817.047194627851 -0.000000000056 -817.047194627841 0.000000000010 -817.047194628 17 8.132396946878e+02 -4.246101641302e+03 1.447697020328e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084754. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.72D-15 1.01D-09 XBig12= 3.36D+02 8.35D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.72D-15 1.01D-09 XBig12= 1.02D+02 1.68D+00. 96 vectors produced by pass 2 Test12= 8.72D-15 1.01D-09 XBig12= 4.27D-01 7.20D-02. 96 vectors produced by pass 3 Test12= 8.72D-15 1.01D-09 XBig12= 3.71D-04 1.94D-03. 70 vectors produced by pass 4 Test12= 8.72D-15 1.01D-09 XBig12= 4.62D-08 1.72D-05. 8 vectors produced by pass 5 Test12= 8.72D-15 1.01D-09 XBig12= 4.41D-12 2.39D-07. 2 vectors produced by pass 6 Test12= 8.72D-15 1.01D-09 XBig12= 1.30D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 464 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.352 0.239 134.439 -8.378 -3.281 104.256 346.512 -4.800 271.912 -19.340 -15.538 177.696 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1757.500S 2017-11-20T19:12:40.000+01:00 -18.78698 -18.78507 -18.72125 -14.02217 -14.01281 -13.96759 -10.00758 -9.95903 -9.95791 -9.95133 -9.95079 -9.93382 -9.91839 -9.89624 -9.89513 -9.89176 -9.88543 -0.97849 -0.94456 -0.90504 -0.89512 -0.80505 -0.79187 -0.76906 -0.70724 -0.67660 -0.66205 -0.63337 -0.59820 -0.56912 -0.54608 -0.53405 -0.50353 -0.49758 -0.48864 -0.47322 -0.45398 -0.44924 -0.43646 -0.42283 -0.41254 -0.39720 -0.39594 -0.38079 -0.37964 -0.37230 -0.36801 -0.35703 -0.34033 -0.32294 -0.31951 -0.31170 -0.30610 -0.27836 -0.26046 -0.25328 -0.25202 -0.23146 -0.21401 -0.19808 -0.19129 -0.18425 -0.17129 -0.02166 -0.01347 0.00598 0.02739 0.03629 0.07309 0.08344 0.09149 0.09534 0.10474 0.10552 0.10931 0.11457 0.12137 0.12419 0.14677 0.15658 0.15779 0.16182 0.16842 0.17406 0.17652 0.18341 0.19517 0.19720 0.20792 0.21377 0.22881 0.24234 0.25043 0.25351 0.25764 0.27205 0.27461 0.28489 0.29651 0.29977 0.30602 0.30877 0.32075 0.32419 0.33715 0.34690 0.35039 0.35556 0.36379 0.37538 0.38012 0.39305 0.40384 0.40817 0.41545 0.42295 0.43348 0.43970 0.44200 0.45130 0.45567 0.45905 0.46212 0.47830 0.49050 0.50132 0.52060 0.53118 0.53656 0.55029 0.55875 0.58417 0.62401 0.63612 0.64755 0.65232 0.67163 0.69056 0.70192 0.72046 0.75303 0.76865 0.77558 0.79003 0.80058 0.83772 0.84250 0.85057 0.86967 0.88774 0.89931 0.90638 0.91437 0.93500 0.94862 0.96034 0.97970 1.00097 1.01499 1.03161 1.03918 1.05157 1.06379 1.07506 1.08005 1.09465 1.11714 1.12939 1.14681 1.16605 1.16939 1.19566 1.21651 1.25328 1.29211 1.34545 1.36233 1.42978 1.45284 1.48025 1.75934 1.77678 1.79502 22.31462 22.37876 22.48017 22.54061 22.57241 22.58952 22.60794 22.64340 22.66984 22.73314 22.80128 31.41360 31.48036 31.55310 41.56182 41.56479 41.56989 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.266134 -0.263719 -0.483904 -0.172681 -0.633224 -0.653070 0.480806 -0.191038 0.265310 -0.559932 0.194756 -0.437659 -0.480169 -0.368541 -0.316378 -0.315704 0.237625 0.207844 0.304142 0.232038 0.239883 0.196549 0.243667 0.223583 0.228677 0.223817 0.225803 0.359747 0.324884 0.298308 0.313074 0.341644 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N N N C C C C C C C C C C C -0.266134 -0.263719 -0.124157 -0.172681 -0.010033 0.001647 0.480806 0.016806 0.265310 -0.255790 0.194756 -0.205622 -0.043737 -0.124874 0.135881 0.133916 0.237625 0.00000 1.28222868e+00 9.22471400e-01 1.49390041e+00 2.28352300e+02 2.38501519e-01 1.34438794e+02 -8.37770498e+00 -3.28053095e+00 1.04255958e+02 -8.9398 -4.9479 0.0005 0.0007 0.0008 3.7413 19.0143 42.2658 46.5679 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6818 42.1744 46.5615 60.7724 97.8774 133.7626 154.9619 177.7840 215.8686 222.8606 271.5183 308.4490 315.4601 321.4318 364.7332 411.1878 423.5648 439.4911 447.4906 456.8927 466.8788 492.7267 533.8784 541.6552 554.7044 563.9813 621.1316 632.4927 661.7226 686.0536 714.8712 721.5821 749.8738 811.9021 851.7502 871.0122 893.8387 902.9933 916.5317 941.1147 953.9665 998.1244 1021.3562 1028.9342 1033.3811 1036.1136 1050.1590 1087.2240 1096.9146 1138.6258 1173.8663 1182.6473 1189.1484 1204.4313 1239.2555 1246.6632 1258.8352 1270.5973 1306.6162 1320.0924 1350.7132 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