Gaussian 09 GINC-KIMIK2026 CBGUSER 000239828 EM64L-G09RevD.01 4-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 106.059 0 1 AuxInfo=1/0/N:6,7,5,4,8,3,1,2/E:(1,2)/CRV:5.3,8.1/rA:19OO1NCCCCC3HHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23178.inp" -scrdir="/scratch/" chk=000239828.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 000239828 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 19 8 4 6 7 5 9 10 8 11 12 13 14 15 16 17 18 1.3806 0.9933 1.2084 1.4982 1.493 1.493 1.5389 1.1106 1.1146 1.4937 1.1113 1.1175 1.1013 1.0999 1.1024 1.1024 1.0996 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 6 3 3 3 5 5 9 4 4 4 8 8 11 3 3 3 13 13 14 3 3 3 16 16 17 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 19 6 7 7 5 9 10 9 10 10 8 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 2 5 5 112.7415 111.1364 110.7485 110.3749 107.7289 113.7883 109.9558 110.1723 109.016 106.1122 111.2231 111.3617 109.6953 110.6348 109.6327 104.0505 109.2973 114.9772 108.7768 108.3367 106.9335 108.2232 108.8965 115.0443 109.0226 108.2306 106.8216 108.5174 119.2604 109.6564 131.0824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 3 3 3 9 9 9 10 10 10 4 4 11 11 12 12 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 2 5 5 9 10 5 9 10 13 14 15 13 14 15 16 17 18 16 17 18 8 11 12 8 11 12 8 11 12 1 2 1 2 1 2 0.782 -178.9437 -85.319 37.132 155.9949 151.6141 -85.9349 32.928 58.5346 -63.5264 174.9571 -178.1841 59.7548 -61.7617 -177.4725 60.8646 -61.2688 59.0211 -62.6418 175.2248 -168.486 67.6084 -47.0301 66.8618 -57.0439 -171.6824 -49.1996 -173.1053 72.2562 -165.2029 15.1146 -40.8852 139.4322 73.3048 -106.3778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 94 114 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 19 19 19 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= 2485 NPrTT= 12447 LenC2= 2383 LenP2D= 8626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 4.64D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00355 0.00459 0.00550 0.00849 0.01946 0.02044 0.03693 0.04531 0.04664 0.05332 0.05505 0.06824 0.06862 0.07200 0.07285 0.09086 0.09504 0.12744 0.13164 0.14849 0.15911 0.16001 0.16008 0.16049 0.16074 0.16255 0.17721 0.18827 0.21999 0.23157 0.24094 0.26657 0.29214 0.30547 0.31887 0.32244 0.32422 0.32558 0.33182 0.33199 0.33415 0.33424 0.33440 0.33611 0.33710 0.34284 0.34799 0.48631 0.49688 0.88594 RFO step: Lambda=-1.30131814D-07. 1 2 3 0.00187872 0.00000306 0.00000000 0.00000183 0.00000090 0.00000090 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.65560 1.88229 2.36418 2.79852 2.79227 2.79377 2.91043 2.11756 2.08731 2.86080 2.08674 2.09419 2.08569 2.11742 2.08711 2.08772 2.11612 2.08694 1.90302 1.97746 1.95089 1.94780 1.94915 1.95882 1.89110 1.91140 1.89023 1.85962 1.96076 1.96907 1.89795 1.88824 1.88842 1.85491 1.93032 1.97334 1.90910 1.88653 1.87603 1.88550 1.91196 1.98050 1.91477 1.88306 1.88558 1.88542 2.12308 1.93712 2.22285 0.01948 -3.10520 -1.19934 0.95482 3.00337 2.86492 -1.26410 0.78445 1.05433 -1.06400 3.11733 -3.00831 1.15654 -0.94531 -3.05190 1.12576 -0.98480 0.99645 -1.10908 3.06354 -2.92876 1.21430 -0.83892 1.17364 -0.96649 -3.01971 -0.84776 -2.98789 1.24208 -2.91568 0.24403 -0.73057 2.42914 1.27212 -1.85135 0.00002 -0.00001 -0.00009 0.00010 0.00004 0.00008 0.00001 0.00005 -0.00002 0.00010 -0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00003 -0.00001 0.00005 -0.00004 0.00000 0.00001 -0.00004 0.00001 0.00006 0.00002 -0.00003 -0.00005 -0.00003 0.00003 -0.00001 -0.00003 0.00002 0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00009 -0.00004 -0.00015 -0.00003 0.00000 0.00004 0.00003 0.00002 0.00003 -0.00002 0.00001 0.00002 0.00003 -0.00006 0.00002 0.00000 -0.00006 0.00002 0.00020 -0.00007 -0.00016 0.00003 0.00005 -0.00001 0.00006 -0.00009 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00004 -0.00007 -0.00003 0.00008 -0.00003 0.00003 -0.00005 -0.00001 0.00001 0.00002 -0.00003 0.00005 -0.00006 0.00000 0.00010 -0.00015 0.00006 -0.00001 -0.00004 0.00022 0.00012 0.00015 0.00038 0.00028 0.00031 0.00059 0.00051 0.00049 0.00033 0.00026 0.00023 -0.00016 -0.00024 -0.00023 0.00005 -0.00004 -0.00003 0.00100 0.00097 0.00106 0.00105 0.00103 0.00112 0.00111 0.00108 0.00117 0.00000 -0.00003 0.00001 -0.00002 -0.00005 -0.00008 0.00003 0.00000 -0.00008 0.00027 0.00011 0.00023 0.00002 0.00017 -0.00008 0.00031 -0.00002 0.00001 -0.00006 0.00010 -0.00005 -0.00002 0.00006 -0.00009 0.00006 -0.00009 0.00016 -0.00002 0.00024 -0.00023 0.00002 0.00014 -0.00026 0.00008 0.00018 0.00034 -0.00025 -0.00028 -0.00036 0.00036 -0.00009 -0.00022 0.00016 0.00004 0.00006 0.00007 0.00018 -0.00011 -0.00019 0.00006 0.00005 0.00004 0.00002 -0.00009 0.00007 0.00018 0.00022 0.00130 0.00149 0.00146 0.00127 0.00146 0.00144 -0.00020 -0.00004 -0.00009 -0.00008 0.00008 0.00003 -0.00084 -0.00096 -0.00079 -0.00082 -0.00094 -0.00077 0.00193 0.00190 0.00142 0.00195 0.00193 0.00145 0.00193 0.00191 0.00143 -0.00054 -0.00051 -0.00019 -0.00016 -0.00010 -0.00006 -0.00006 -0.00005 -0.00023 0.00024 0.00011 0.00027 0.00005 0.00018 -0.00005 0.00029 0.00000 0.00003 -0.00003 0.00003 -0.00003 -0.00002 -0.00001 -0.00007 0.00026 -0.00017 0.00000 0.00000 0.00029 -0.00025 0.00008 0.00005 -0.00025 0.00007 0.00019 0.00033 -0.00024 -0.00026 -0.00032 0.00029 -0.00012 -0.00014 0.00013 0.00008 0.00000 0.00006 0.00019 -0.00009 -0.00022 0.00011 -0.00001 0.00003 0.00012 -0.00025 0.00013 0.00017 0.00018 0.00152 0.00161 0.00161 0.00166 0.00175 0.00174 0.00039 0.00048 0.00040 0.00025 0.00034 0.00026 -0.00099 -0.00120 -0.00102 -0.00077 -0.00098 -0.00080 0.00293 0.00288 0.00248 0.00301 0.00296 0.00256 0.00304 0.00299 0.00260 -0.00055 -0.00054 -0.00018 -0.00018 -0.00015 -0.00014 2.65554 1.88224 2.36395 2.79876 2.79238 2.79405 2.91049 2.11775 2.08727 2.86109 2.08674 2.09422 2.08566 2.11746 2.08707 2.08770 2.11611 2.08687 1.90329 1.97729 1.95089 1.94780 1.94944 1.95858 1.89119 1.91145 1.88997 1.85969 1.96095 1.96940 1.89771 1.88798 1.88810 1.85519 1.93019 1.97320 1.90923 1.88661 1.87603 1.88556 1.91215 1.98041 1.91455 1.88316 1.88558 1.88545 2.12320 1.93687 2.22297 0.01965 -3.10502 -1.19782 0.95643 3.00497 2.86658 -1.26235 0.78619 1.05472 -1.06352 3.11773 -3.00806 1.15688 -0.94505 -3.05289 1.12456 -0.98582 0.99568 -1.11005 3.06275 -2.92583 1.21718 -0.83644 1.17665 -0.96353 -3.01714 -0.84472 -2.98490 1.24467 -2.91623 0.24349 -0.73075 2.42896 1.27198 -1.85149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000028 0.008193 0.001879 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.296772e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 19 8 4 6 7 5 9 10 8 11 12 13 14 15 16 17 18 1.4053 0.9961 1.2511 1.4809 1.4776 1.4784 1.5401 1.1206 1.1046 1.5139 1.1043 1.1082 1.1037 1.1205 1.1045 1.1048 1.1198 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 8 4 4 6 3 3 3 5 5 9 4 4 4 8 8 11 3 3 3 13 13 14 3 3 3 16 16 17 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 19 6 7 7 5 9 10 9 10 10 8 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 2 5 5 109.0353 113.3001 111.7776 111.6008 111.6783 112.2323 108.3521 109.5151 108.302 106.5484 112.3433 112.8195 108.7448 108.188 108.1983 106.2784 110.599 113.064 109.3835 108.0904 107.4885 108.0312 109.5474 113.4744 109.7081 107.8911 108.0361 108.0266 121.6434 110.9887 127.3597 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 19 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 3 3 3 9 9 9 10 10 10 4 4 11 11 12 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 8 8 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 2 5 5 9 10 5 9 10 13 14 15 13 14 15 16 17 18 16 17 18 8 11 12 8 11 12 8 11 12 1 2 1 2 1 1.1162 -177.9149 -68.7171 54.7071 172.0803 164.1481 -72.4276 44.9455 60.4088 -60.9625 178.61 -172.3637 66.265 -54.1625 -174.861 64.5015 -56.425 57.0921 -63.5454 175.5282 -167.8056 69.5742 -48.0666 67.2446 -55.3757 -173.0165 -48.5733 -171.1935 71.1657 -167.0562 13.9816 -41.8584 139.1794 72.8874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 106.059 AuxInfo=1/0/N:6,7,5,4,8,3,1,2/E:(1,2)/CRV:5.3,8.1/rA:19OO1NCCCCC3HHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.235496 0.000000 4.802838 4.339773 0.000000 3.698844 2.908294 1.498163 0.000000 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13232 0.85943 0.95081 0.87532 0.99591 1.20719 1.26223 0.19906 0.42448 0.51435 1.13245 0.85924 0.97440 0.82845 1.29285 1.09573 1.02379 0.42568 0.22401 0.35559 1.15953 0.83078 0.84252 0.75917 0.89058 0.93183 1.14723 0.08044 0.09973 0.35350 1.17435 0.81424 0.73113 0.63597 0.79729 0.90532 0.91995 0.02637 0.13716 0.21541 1.17423 0.81417 0.72858 0.62250 0.85195 0.91234 0.93059 0.07269 0.15396 0.21989 1.17429 0.81432 0.73533 0.68757 0.93335 0.86019 0.88588 0.21766 0.14406 0.17598 1.17430 0.81432 0.73553 0.68160 0.87072 0.86670 0.93946 0.16672 0.16217 0.21760 1.17463 0.81394 0.81181 0.21429 0.89020 0.84179 0.72401 0.09930 0.08904 0.16645 0.51365 0.28069 0.50953 0.25337 0.50519 0.24357 0.49691 0.22953 0.51628 0.25965 0.51539 0.28411 0.51397 0.25610 0.51425 0.26227 0.51622 0.28382 0.51443 0.25279 0.47344 0.15491 -0.8641 -0.9482 -0.5980 1.4154 -42.0421 -53.3880 -49.6342 -3.0910 2.1066 2.4001 6.3127 -5.0333 -1.2794 -3.0910 2.1066 2.4001 48.8841 -3.7298 0.3497 -9.6660 -5.5078 1.6174 8.3164 2.2274 0.6368 1.2567 -1142.6308 -294.9161 -116.2755 -26.4391 -32.2084 -20.0740 -9.0296 -34.0450 -14.8339 -316.1497 -259.9127 -68.6502 5.2204 -13.7819 -6.5583 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:6,7,5,4,8,3,1,2/E:(1,2)/CRV:5.3,8.1/rA:19OO1NCCCCC3HHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.320500 0.000000 4.905247 4.334783 0.000000 3.764017 2.905192 1.480914 0.000000 2.406374 2.481041 2.500031 1.540135 0.000000 5.323909 5.226176 1.477605 2.471336 3.069132 0.000000 6.157101 5.143902 1.478401 2.450168 3.803261 2.444867 0.000000 1.405283 1.251073 3.835524 2.537033 1.513871 4.509439 4.940615 0.000000 4.041823 3.045997 2.168994 1.120567 2.186488 2.736413 2.849560 2.851673 0.000000 4.044292 2.627629 2.107894 1.104559 2.158816 3.403308 2.568562 2.679759 1.783478 0.000000 2.519973 3.243581 2.877427 2.215980 1.104257 2.883469 4.291715 2.134195 2.533429 3.099311 0.000000 2.757203 3.088171 2.652291 2.167273 1.108197 3.315002 3.956203 2.137242 3.093983 2.553828 1.770176 0.000000 4.741340 5.118423 2.132839 2.745960 2.741828 1.103699 3.403057 4.189522 3.083104 3.770347 2.247137 2.913984 0.000000 5.652832 5.426546 2.176246 2.795224 3.546762 1.120493 2.804843 4.817389 2.589326 3.751975 3.246234 4.070084 1.800468 0.000000 6.297447 6.231404 2.118107 3.416618 4.031082 1.104451 2.646220 5.512603 3.757780 4.214901 3.862787 4.068648 1.780620 1.800398 0.000000 6.988943 6.156503 2.121123 3.402203 4.593595 2.671867 1.104775 5.853346 3.851602 3.585761 4.975675 4.576462 3.651005 3.142946 2.393411 0.000000 6.549428 5.378482 2.181409 2.801822 4.283683 2.788955 1.119802 5.296090 2.750153 2.964614 4.673867 4.678966 3.824348 2.686829 3.074694 1.798500 0.000000 6.215502 4.925177 2.122842 2.674310 4.003186 3.398720 1.104359 4.922377 3.208725 2.314730 4.723920 4.054619 4.232618 3.819660 3.645486 1.787636 1.799711 0.000000 0.996064 2.389772 5.739167 4.492055 3.272331 6.241172 6.903873 1.969777 4.683250 4.610699 3.471929 3.627713 5.707580 6.513487 7.236042 7.790442 7.246851 6.866754 0.000000 4.6080248 0.8915165 0.7773992 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= 102 102 102 102 102 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2485 NPrTT= 12447 LenC2= 2382 LenP2D= 8620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 4.60D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 102 102 102 102 102 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -401.590083838969 -401.663480215311 -0.073396376342 -401.731036899110 -0.067556683800 -401.234385558227 0.496651340883 -401.749199692151 -0.514814133924 -401.802016268499 -0.052816576348 -401.804380820358 -0.002364551859 -401.804487843826 -0.000107023468 -401.804497907282 -0.000010063456 -401.804498822030 -0.000000914748 -401.804549908373 -0.000051086342 -401.804549979973 -0.000000071601 -401.804549947018 0.000000032955 -401.804549997931 -0.000000050913 -401.804549999029 -0.000000001099 -401.804549999088 -0.000000000058 -401.804549999088 -0.000000000001 -401.804549999 17 4.001544521552e+02 -1.707415696922e+03 5.214725873613e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14792600. IVT= 51024 IEndB= 51024 NGot= 939524096 MDV= 925673442 LenX= 925673442 LenY= 925662597 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.39943866e-01 -3.73041669e-01 -2.35288801e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.014444926 -0.027249618 0.006308190 0.002786965 0.068534504 -0.015824772 -0.006095338 0.011187128 -0.015673380 -0.001789880 -0.001381171 0.014439379 -0.011611362 -0.003058377 0.000957708 0.002960888 -0.004332597 0.016322246 0.002395500 -0.008053427 0.012760785 0.001275680 -0.050148003 0.010331364 -0.001984116 -0.000534538 -0.003196413 -0.001895474 -0.006426911 -0.000342176 0.003543963 0.004854388 0.000103675 0.000773307 0.004724070 -0.005822574 0.001423713 -0.001539475 -0.000902303 -0.001001953 0.005928272 -0.009103259 -0.001699087 -0.000462524 0.000273294 -0.002024236 -0.001171972 -0.000285888 -0.000795293 0.003634588 -0.009938173 0.001138703 0.001444064 0.000065491 -0.001846906 0.004051599 -0.000473193 0.068534504 0.013432617 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -401.812091785351 -401.812172997318 -0.000081211967 -401.812171565391 0.000001431926 -401.812173682375 -0.000002116983 -401.812198905018 -0.000025222643 -401.812198842011 0.000000063006 -401.812198972155 -0.000000130144 -401.812198982328 -0.000000010172 -401.812198993369 -0.000000011041 -401.812198993655 -0.000000000286 -401.812198993655 -0.000000000001 -401.812198993663 -0.000000000008 -401.812198994 12 3.999079775264e+02 -1.702677469550e+03 5.192123195087e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14792422. IVT= 51024 IEndB= 51024 NGot= 939524096 MDV= 925673442 LenX= 925673442 LenY= 925662597 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.811395 -18.769234 -13.992493 -10.040753 -9.923684 -9.916320 -9.912027 -9.910589 -1.017471 -0.937421 -0.838165 -0.714591 -0.637566 -0.622603 -0.553401 -0.514157 -0.455125 -0.438622 -0.417001 -0.407347 -0.402173 -0.392608 -0.364436 -0.346733 -0.338783 -0.327815 -0.322050 -0.316715 -0.304010 -0.277750 -0.235514 -0.163717 -0.052539 0.037412 0.070154 0.093420 0.104998 0.111760 0.126140 0.139010 0.146627 0.147681 0.160967 0.173268 0.182920 0.187863 0.195116 0.216637 0.220978 0.235837 0.247949 0.274546 0.277813 0.282275 0.299551 0.325940 0.348355 0.360451 0.364800 0.371524 0.395007 0.410834 0.417922 0.458316 0.490146 0.494387 0.583479 0.610345 0.640542 0.672585 0.682084 0.750677 0.769917 0.804995 0.821349 0.858604 0.888063 0.901742 0.941188 0.958648 0.993279 1.013257 1.036819 1.067159 1.069658 1.123288 1.129574 1.177563 1.218657 1.260943 1.378566 1.487414 1.559599 1.682851 22.379197 22.517625 22.583272 22.592834 22.649010 31.522070 41.448317 41.523266 29.116205 29.117254 22.050261 15.958099 15.958730 15.955306 15.957726 15.957803 2.510080 2.856714 1.746300 1.518149 1.417949 1.588831 1.763372 1.514664 1.427756 1.049521 2.165773 1.299861 1.232993 1.479541 1.360517 1.092222 2.059115 1.245865 1.327736 1.468733 1.256091 2.404403 2.437857 1.658561 2.273241 1.567056 1.178584 1.201242 1.366906 1.178829 1.332651 2.018303 1.239797 1.152649 1.449091 1.761384 1.235379 1.140588 1.262419 1.367996 1.455881 1.129146 1.445927 1.925689 1.652733 1.297877 1.236346 1.111706 1.687359 1.934913 1.921366 2.293562 1.736783 2.170889 1.994440 2.372149 2.033655 3.293529 2.486876 2.414307 2.622546 2.326063 2.221011 2.458598 2.992399 2.649785 2.554033 3.012883 2.731915 2.959973 2.985941 2.928897 2.922982 2.607848 2.590667 2.631896 2.554611 2.515333 2.584539 2.663751 2.619498 2.590710 3.217544 3.818399 4.734778 5.182690 57.404126 57.387955 57.403987 57.397253 57.381611 80.072341 105.855080 105.842882 3.999079775264D+02 PT404S Sun Feb 4 07:09:17 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C H H H H H H H H H H H -0.421111 -0.212190 -0.095307 -0.357209 -0.480901 -0.628631 -0.629127 0.174547 0.205664 0.237093 0.251239 0.273561 0.224072 0.200500 0.229927 0.223488 0.199957 0.232774 0.371652 0.00000 -9.91632 -9.91203 -9.91059 -1.01747 -0.93742 -0.83816 -0.71459 -0.63757 -0.62260 -0.55340 -0.51416 -0.45512 -0.43862 -0.41700 -0.40735 -0.40217 -0.39261 -0.36444 -0.34673 -0.33878 -0.32782 -0.32205 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H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13238 0.85936 0.95547 0.88973 0.99333 1.18162 1.26580 0.20718 0.41442 0.51764 1.13255 0.85916 0.97782 0.85277 1.29915 1.06033 1.01449 0.44243 0.22406 0.37532 1.15940 0.83094 0.83336 0.72917 0.89327 0.92476 1.18884 0.06928 0.07884 0.37707 1.17434 0.81425 0.73178 0.62241 0.79635 0.90032 0.93028 0.01730 0.11836 0.22920 1.17423 0.81417 0.72865 0.63041 0.84604 0.91089 0.93838 0.07267 0.15145 0.21849 1.17429 0.81435 0.73360 0.69196 0.93710 0.85046 0.88792 0.21730 0.13201 0.18139 1.17431 0.81433 0.73454 0.68221 0.86758 0.86883 0.93509 0.16002 0.16029 0.21587 1.17472 0.81395 0.81129 0.24740 0.87415 0.83389 0.70070 0.10656 0.07211 0.18244 0.50995 0.30034 0.51321 0.24574 0.50854 0.23821 0.50103 0.23117 0.51572 0.25434 0.50805 0.30376 0.51302 0.26324 0.51318 0.26454 0.50882 0.30150 0.51347 0.25728 0.47337 0.15095 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C H H H H H H H H H H H -0.416932 -0.238073 -0.084920 -0.334596 -0.485378 -0.620378 -0.613072 0.182784 0.189709 0.241048 0.253252 0.267804 0.229945 0.188190 0.223739 0.222274 0.189676 0.229244 0.375684 0.00000 -2.72753162e-01 -4.50785682e-01 -2.47879255e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6933 -1.1458 -0.6300 1.4800 -41.9814 -53.7625 -50.0612 -2.8682 1.6842 1.3782 6.6203 -5.1608 -1.4595 -2.8682 1.6842 1.3782 49.6727 -3.8058 -0.9697 -10.9975 -4.4750 0.4470 9.9515 1.9638 0.4044 -0.7486 -1157.7025 -313.0328 -101.2811 -12.1023 -33.5545 -11.2425 -12.2131 -29.0464 -17.5544 -326.5372 -263.1525 -67.9247 -0.3768 -14.7505 -4.2772 0 -401.812199 3.662E-9 4.272E-5 4.9220093,-3.8369154,-1.0850939,-2.132432,1.2521623,1.0246351 C01 [X(C5H11N1O2)] -0.2727532 -0.4507857 -0.2478793 @ 0.000007309 -0.000004900 -0.000005186 -0.000023811 -0.000087536 0.000007929 -0.000004171 0.000010079 0.000024386 0.000072644 0.000001516 0.000060729 -0.000103335 -0.000069429 -0.000040446 -0.000026211 -0.000081997 0.000009390 -0.000101586 0.000043715 0.000030951 0.000112312 0.000147705 0.000025449 -0.000027471 0.000012124 -0.000044145 0.000016107 -0.000028710 0.000006398 0.000046607 0.000021387 -0.000020782 0.000005633 0.000032349 0.000011159 -0.000000804 0.000019943 -0.000006949 0.000007860 0.000028662 -0.000029032 0.000017587 -0.000004400 -0.000019063 -0.000003102 -0.000000016 -0.000004757 0.000007771 0.000001700 -0.000010950 0.000000780 -0.000040588 -0.000003106 -0.000004118 -0.000001606 0.000008025 106.059 AuxInfo=1/0/N:6,7,5,4,8,3,1,2/E:(1,2)/CRV:5.3,8.1/rA:19OO1NCCCCC3HHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000239828 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 106.059 0 1 AuxInfo=1/0/N:6,7,5,4,8,3,1,2/E:(1,2)/CRV:5.3,8.1/rA:19OO1NCCCCC3HHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23629.inp" -scrdir="/scratch/" chk=000239828-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 000239828 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000363 0.000084 0.115305 0.024759 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.491457e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 381.7449666527 102 236 102 32 32 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:6,7,5,4,8,3,1,2/E:(1,2)/CRV:5.3,8.1/rA:19OO1NCCCCC3HHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.320500 0.000000 4.905247 4.334783 0.000000 3.764018 2.905192 1.480914 0.000000 2.406374 2.481041 2.500032 1.540135 0.000000 5.323909 5.226175 1.477605 2.471335 3.069132 0.000000 6.157101 5.143903 1.478402 2.450168 3.803262 2.444867 0.000000 1.405283 1.251072 3.835524 2.537033 1.513871 4.509438 4.940616 0.000000 4.041823 3.045997 2.168995 1.120567 2.186487 2.736413 2.849561 2.851673 0.000000 4.044293 2.627629 2.107894 1.104559 2.158816 3.403308 2.568562 2.679759 1.783479 0.000000 2.519973 3.243580 2.877427 2.215979 1.104257 2.883469 4.291716 2.134194 2.533428 3.099311 0.000000 2.757203 3.088171 2.652290 2.167272 1.108197 3.315002 3.956203 2.137242 3.093983 2.553827 1.770176 0.000000 4.741339 5.118422 2.132839 2.745960 2.741828 1.103699 3.403056 4.189521 3.083104 3.770346 2.247137 2.913984 0.000000 5.652832 5.426546 2.176246 2.795224 3.546762 1.120492 2.804842 4.817389 2.589326 3.751974 3.246234 4.070084 1.800467 0.000000 6.297447 6.231404 2.118106 3.416618 4.031083 1.104451 2.646219 5.512603 3.757780 4.214900 3.862787 4.068648 1.780621 1.800397 0.000000 6.988943 6.156503 2.121123 3.402202 4.593595 2.671867 1.104775 5.853346 3.851602 3.585761 4.975675 4.576462 3.651006 3.142946 2.393411 0.000000 6.549428 5.378483 2.181409 2.801822 4.283683 2.788955 1.119802 5.296090 2.750153 2.964613 4.673867 4.678966 3.824348 2.686829 3.074694 1.798500 0.000000 6.215503 4.925177 2.122842 2.674309 4.003186 3.398721 1.104360 4.922377 3.208726 2.314730 4.723920 4.054619 4.232619 3.819660 3.645486 1.787636 1.799711 0.000000 0.996064 2.389772 5.739167 4.492055 3.272330 6.241172 6.903873 1.969777 4.683249 4.610699 3.471929 3.627713 5.707580 6.513487 7.236042 7.790443 7.246851 6.866754 0.000000 C5H11NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:6,7,5,4,8,3,1,2/E:(1,2)/CRV:5.3,8.1/rA:19OO1NCCCCC3HHHHHHHHHHH/rB:;;s3;s4;s3;s3;s1s2s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s1;/rC:;;;;;;;;;;;;;;;;;;; 4.6080249 0.8915164 0.7773992 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= 2485 NPrTT= 12447 LenC2= 2382 LenP2D= 8620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 4.60D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 102 102 102 102 102 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -401.594584498140 -401.663860293444 -0.069275795304 -401.706162583395 -0.042302289951 -401.335558268860 0.370604314535 -401.781559549325 -0.446001280465 -401.803949363250 -0.022389813925 -401.811910555428 -0.007961192178 -401.812191035466 -0.000280480038 -401.812199110948 -0.000008075482 -401.812206972578 -0.000007861630 -401.812206962320 0.000000010258 -401.812207016941 -0.000000054621 -401.812207047783 -0.000000030842 -401.812207053447 -0.000000005664 -401.812207053731 -0.000000000284 -401.812207053734 -0.000000000003 -401.812207053739 -0.000000000006 -401.812207054 17 3.999079811404e+02 -1.702677604773e+03 5.192124499264e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14792594. IVT= 51196 IEndB= 51196 NGot= 939524096 MDV= 925673270 LenX= 925673270 LenY= 925662425 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= 5253 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14788709. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 3.73D-15 1.67D-09 XBig12= 8.34D+01 5.33D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.73D-15 1.67D-09 XBig12= 6.29D+01 2.73D+00. 57 vectors produced by pass 2 Test12= 3.73D-15 1.67D-09 XBig12= 1.24D-01 6.02D-02. 57 vectors produced by pass 3 Test12= 3.73D-15 1.67D-09 XBig12= 7.27D-05 9.73D-04. 26 vectors produced by pass 4 Test12= 3.73D-15 1.67D-09 XBig12= 3.53D-09 8.60D-06. 3 vectors produced by pass 5 Test12= 3.73D-15 1.67D-09 XBig12= 4.97D-13 1.02D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 257 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.221 0.883 68.028 0.864 -1.892 51.447 111.715 1.266 126.382 2.568 -8.601 84.359 (Enter /mnt/data/applications/G09/g09/l716.exe) PT371.600S Sun Feb 4 07:11:04 2018 -18.81139 -18.76923 -13.99248 -10.04074 -9.92368 -9.91631 -9.91204 -9.91059 -1.01747 -0.93742 -0.83817 -0.71459 -0.63757 -0.62260 -0.55340 -0.51415 -0.45512 -0.43862 -0.41700 -0.40735 -0.40217 -0.39261 -0.36443 -0.34674 -0.33878 -0.32781 -0.32205 -0.31671 -0.30400 -0.27775 -0.23551 -0.16371 -0.05253 0.03742 0.07015 0.09342 0.10499 0.11176 0.12614 0.13901 0.14662 0.14768 0.16097 0.17327 0.18292 0.18785 0.19511 0.21664 0.22099 0.23583 0.24795 0.27455 0.27782 0.28229 0.29955 0.32593 0.34835 0.36044 0.36479 0.37153 0.39502 0.41083 0.41790 0.45832 0.49015 0.49439 0.58350 0.61036 0.64055 0.67258 0.68209 0.75069 0.76991 0.80500 0.82134 0.85860 0.88806 0.90175 0.94118 0.95866 0.99327 1.01325 1.03681 1.06716 1.06966 1.12329 1.12957 1.17756 1.21866 1.26094 1.37859 1.48741 1.55960 1.68286 22.37921 22.51762 22.58328 22.59283 22.64902 31.52208 41.44832 41.52327 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C H H H H H H H H H H H -0.416933 -0.238079 -0.084944 -0.334588 -0.485295 -0.620546 -0.613038 0.182783 0.189714 0.241042 0.253230 0.267785 0.229994 0.188253 0.223761 0.222262 0.189671 0.229246 0.375681 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O N C C C C C -0.041252 -0.238079 -0.084944 0.096168 0.035720 0.021463 0.028140 0.182783 0.00000 -2.88812147e-01 4.76182169e-01 1.70370580e-01 8.42210834e+01 8.82830104e-01 6.80275288e+01 8.64204748e-01 -1.89241303e+00 5.14468292e+01 -8.8566 -2.7184 0.0010 0.0012 0.0012 8.8502 29.6663 67.7417 102.3330 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.4116 67.5017 102.2394 129.7007 223.5072 237.0227 263.5693 318.0599 350.5642 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