Gaussian 09 GINC-KIMIK2168 EGARCIAP opt freq EM64L-G09RevD.01 9-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 27 (6D, 7F) 6-31+G(d,p) RwB97XD 6-31+G(d,p) FOpt #p opt freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 166.1125 1 1 AuxInfo=1/0/N:1;6;9;13;14;15;16;18;20;24;2;3;23;4;5;7;8;10;11;12;17;19;21;22;25;26;27/rA:27nC0N0O0H0H0C0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1061,2.0816,.1554;1.1852,2.7657,.1404;2.4239,1.8076,.1862;3.0858,2.284,.717;2.2016,.9297,.5732;-1.1294,2.9466,.0961;-1.7347,2.6941,.9742;-.845,3.9984,.1781;-1.9178,2.6816,-1.1927;-2.2188,1.6341,-1.2721;-2.8199,3.2963,-1.1923;-1.328,2.9469,-2.0737;-.0013,.6048,.2124;-.7193,.0101,1.2586;.571,-.1885,-.7948;-.8393,-1.374,1.3074;-1.1712,.6207,2.0341;.4263,-1.5724,-.7437;1.0847,.2733,-1.6335;-.2714,-2.1633,.3076;-1.3856,-1.836,2.1223;.8501,-2.1848,-1.5319;-.4176,-3.5851,.3545;.2331,-4.1687,-.7772;1.2635,-3.8804,-.7842;.1613,-5.2348,-.7194;-.2388,-3.8277,-1.675; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22143.inp" -scrdir="/scratch/" nprocshared=12 mem=22GB #p opt freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 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=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 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=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=1024,8=3,13=1,38=5/2,8 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 opt freq 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 12 14 16 1 1 12 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 16 12 1 1 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. 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 1 1 1 2 3 3 6 6 6 9 9 9 13 13 14 14 15 15 16 16 18 18 20 23 24 24 24 2 6 13 3 4 5 7 8 9 10 11 12 14 15 16 17 18 19 20 21 20 22 23 24 25 26 27 1.2777 1.5095 1.4818 1.5667 0.9731 0.9848 1.096 1.0926 1.5339 1.0928 1.0916 1.093 1.4014 1.404 1.3902 1.0855 1.3924 1.0865 1.3947 1.0844 1.3933 1.0844 1.43 1.43 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 2 2 4 1 1 1 7 7 8 6 6 6 10 10 11 1 1 14 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 20 23 23 23 25 25 26 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 23 24 24 24 24 24 24 6 13 13 3 4 5 5 7 8 9 8 9 9 10 11 12 11 12 12 14 15 15 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 24 25 26 27 26 27 27 112.5816 126.532 120.8848 109.8722 104.7324 112.2208 112.0579 106.77 109.6101 110.7749 107.7838 110.4592 111.2956 111.6119 109.0991 110.9741 108.1889 108.8281 108.0326 119.2593 120.3984 120.3074 119.5336 120.5257 119.9373 119.5323 120.4111 119.9982 120.2104 119.6071 120.1797 120.0833 119.6061 120.3071 120.3183 119.8378 119.8409 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 13 2 2 2 13 13 13 2 2 6 6 1 1 2 1 1 1 7 7 7 8 8 8 1 1 15 15 1 1 14 14 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 22 16 18 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 23 23 23 2 2 6 6 6 6 6 6 13 13 13 13 3 3 4 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 23 23 24 24 24 3 3 7 8 9 7 8 9 14 15 14 15 4 5 5 10 11 12 10 11 12 10 11 12 16 17 16 17 18 19 18 19 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 23 24 24 25 26 27 -179.3031 0.2255 -123.5282 -7.0409 116.1556 56.9132 173.4004 -63.4031 122.6 -59.545 -57.9072 119.9478 -144.8571 -23.0621 121.9016 58.6968 178.2012 -62.8796 -59.3961 60.1084 179.0276 -179.0857 -59.5812 59.338 179.1147 -1.5585 1.2577 -179.4155 -178.1681 -0.9483 -0.3357 176.8841 -1.257 179.3469 179.4122 0.0161 -0.5902 178.7345 -177.8216 1.5031 0.3389 -179.0266 179.7315 0.366 0.5944 179.9599 -178.7255 0.64 179.3686 0.0 57.4977 177.4977 -62.5023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 162 0.10000e-02 0.10000e-05 F 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. NBasis= 317 RedAO= T EigKep= 1.55D-06 NBF= 317 NBsUse= 317 1.00D-06 EigRej= -1.00D+00 NBFU= 317 Berny optimization. local minimum Step number 11 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00342 0.00613 0.00925 0.01250 0.01708 0.01784 0.02016 0.02103 0.02119 0.02162 0.02174 0.02187 0.02200 0.02242 0.02414 0.04198 0.04760 0.05193 0.05416 0.05698 0.06654 0.09071 0.10275 0.10743 0.12323 0.12739 0.15642 0.15888 0.15911 0.16000 0.16003 0.16049 0.16085 0.16108 0.16228 0.16683 0.18131 0.20753 0.21743 0.22248 0.23289 0.23883 0.24783 0.25029 0.25784 0.26908 0.29037 0.31228 0.33355 0.34146 0.34475 0.34494 0.34508 0.34631 0.35104 0.35254 0.35344 0.35547 0.36872 0.37212 0.37275 0.39034 0.39654 0.41227 0.42463 0.43506 0.45634 0.46791 0.48584 0.50066 0.52729 0.54119 0.58604 0.83777 -1.15074802e-07 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.42081 2.85457 2.78653 2.95624 1.83862 1.86543 2.07140 2.06522 2.89607 2.06490 2.06303 2.06548 2.66285 2.65249 2.60356 2.05110 2.62679 2.05385 2.66138 2.04850 2.64992 2.04609 2.51785 2.69389 2.06865 2.05595 2.06836 1.95522 2.21164 2.11631 1.91167 1.82395 1.93226 1.95671 1.86388 1.90921 1.94058 1.87397 1.92965 1.94367 1.94693 1.90590 1.93832 1.88877 1.89738 1.88486 2.09252 2.11070 2.07766 2.10041 2.10217 2.08046 2.10924 2.09912 2.07348 2.10158 2.11448 2.06707 2.08763 2.07918 2.11622 2.08928 2.01738 2.17651 2.08704 1.93401 1.84199 1.93323 1.91212 1.92852 1.91200 3.12169 -0.02587 -2.09908 -0.07624 2.07766 1.04811 3.07095 -1.05834 2.24055 -0.97473 -0.90752 2.16040 -2.49323 -0.38321 2.09370 1.03771 3.12459 -1.08189 -1.02954 1.05733 3.13404 -3.11141 -1.02454 1.05217 3.10643 -0.05329 0.03712 -3.12260 -3.08720 -0.00201 -0.01867 3.06652 -0.02934 3.12384 3.13015 0.00015 -0.00743 3.11590 -3.09343 0.02989 0.00279 -3.13255 3.13311 -0.00224 0.01559 -3.13286 -3.10734 0.02740 3.11877 -0.01622 1.06607 3.13450 -1.08079 -0.00013 0.00003 0.00002 0.00011 -0.00002 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 -0.00002 0.00000 0.00000 0.00000 0.00005 0.00001 0.00005 -0.00001 0.00004 -0.00005 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00012 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00004 0.00004 0.00001 0.00007 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00009 0.00002 0.00013 0.00014 -0.00003 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00011 0.00001 0.00000 0.00003 0.00001 0.00014 -0.00001 0.00008 0.00001 -0.00005 -0.00012 0.00006 -0.00001 0.00004 0.00007 -0.00001 -0.00006 -0.00007 0.00008 0.00013 0.00003 -0.00003 0.00005 -0.00006 0.00005 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00006 -0.00004 0.00011 -0.00003 0.00004 -0.00001 -0.00006 -0.00004 0.00011 0.00001 0.00005 -0.00006 0.00006 -0.00002 -0.00004 -0.00009 0.00020 -0.00011 0.00012 0.00002 0.00001 0.00001 0.00001 -0.00004 0.00000 0.00013 0.00001 -0.00045 -0.00038 -0.00041 -0.00034 -0.00027 -0.00030 -0.00036 -0.00028 -0.00049 -0.00041 -0.00105 -0.00090 0.00022 0.00016 0.00015 0.00013 0.00022 0.00021 0.00020 0.00016 0.00015 0.00014 0.00003 0.00010 -0.00004 0.00003 0.00003 0.00012 0.00011 0.00020 -0.00012 -0.00011 -0.00019 -0.00018 -0.00001 -0.00001 -0.00009 -0.00009 0.00022 0.00004 0.00021 0.00003 -0.00015 0.00005 -0.00016 0.00004 0.00058 0.00039 -0.00041 -0.00038 -0.00038 -0.00011 0.00010 0.00003 0.00048 -0.00002 -0.00009 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00004 -0.00004 -0.00001 0.00000 -0.00001 -0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00003 -0.00005 -0.00004 -0.00003 -0.00003 -0.00006 0.00007 -0.00002 -0.00015 -0.00004 0.00011 -0.00002 -0.00006 0.00001 0.00002 -0.00003 0.00005 0.00000 0.00001 -0.00004 0.00004 0.00001 0.00001 -0.00003 -0.00005 -0.00001 0.00007 -0.00003 0.00003 0.00000 -0.00006 0.00004 0.00003 0.00001 0.00002 -0.00003 0.00003 0.00002 -0.00005 -0.00001 -0.00003 0.00004 0.00011 0.00004 0.00018 0.00007 -0.00008 -0.00014 -0.00006 -0.00004 0.00001 0.00045 0.00039 0.00041 0.00040 0.00034 0.00036 0.00003 0.00007 0.00008 0.00012 0.00051 0.00052 0.00010 0.00052 0.00051 0.00047 0.00054 0.00053 0.00050 0.00054 0.00053 0.00050 0.00006 -0.00002 0.00003 -0.00006 -0.00011 0.00000 -0.00007 0.00004 0.00015 -0.00002 0.00023 0.00006 -0.00006 -0.00016 -0.00017 -0.00027 -0.00027 0.00046 -0.00011 0.00062 0.00023 -0.00058 0.00034 -0.00047 0.00015 0.00093 -0.00061 -0.00058 -0.00051 -0.00020 0.00012 0.00016 0.00061 -0.00004 -0.00018 -0.00001 0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00006 -0.00015 -0.00001 0.00000 0.00002 -0.00001 0.00010 0.00001 0.00009 0.00000 -0.00002 -0.00018 0.00002 -0.00003 0.00001 0.00001 0.00007 -0.00008 -0.00022 0.00004 0.00024 0.00001 -0.00008 0.00005 -0.00003 0.00002 0.00007 -0.00002 0.00000 -0.00006 0.00005 0.00001 0.00003 -0.00003 -0.00011 -0.00006 0.00017 -0.00006 0.00007 -0.00001 -0.00012 -0.00001 0.00014 0.00002 0.00007 -0.00009 0.00009 0.00000 -0.00009 -0.00010 0.00017 -0.00007 0.00024 0.00006 0.00019 0.00008 -0.00006 -0.00018 -0.00006 0.00009 0.00002 0.00000 0.00001 -0.00001 0.00006 0.00007 0.00005 -0.00034 -0.00021 -0.00041 -0.00028 -0.00054 -0.00037 0.00033 0.00068 0.00066 0.00061 0.00076 0.00074 0.00069 0.00070 0.00068 0.00063 0.00010 0.00009 -0.00002 -0.00003 -0.00008 0.00012 0.00004 0.00024 0.00003 -0.00013 0.00004 -0.00012 -0.00007 -0.00017 -0.00026 -0.00036 -0.00005 0.00050 0.00010 0.00065 0.00008 -0.00053 0.00018 -0.00042 0.00074 0.00132 -0.00102 -0.00096 -0.00088 2.42061 2.85470 2.78669 2.95685 1.83858 1.86525 2.07139 2.06523 2.89603 2.06489 2.06304 2.06548 2.66280 2.65234 2.60356 2.05109 2.62681 2.05384 2.66148 2.04852 2.65001 2.04609 2.51783 2.69371 2.06867 2.05591 2.06837 1.95523 2.21171 2.11623 1.91145 1.82399 1.93251 1.95672 1.86379 1.90926 1.94054 1.87399 1.92971 1.94365 1.94693 1.90584 1.93837 1.88878 1.89741 1.88483 2.09241 2.11064 2.07783 2.10035 2.10224 2.08045 2.10912 2.09912 2.07361 2.10160 2.11454 2.06698 2.08772 2.07918 2.11614 2.08918 2.01755 2.17644 2.08728 1.93406 1.84217 1.93330 1.91206 1.92834 1.91194 3.12177 -0.02585 -2.09908 -0.07623 2.07765 1.04817 3.07102 -1.05829 2.24021 -0.97494 -0.90792 2.16011 -2.49377 -0.38358 2.09402 1.03839 3.12524 -1.08128 -1.02878 1.05807 3.13473 -3.11071 -1.02386 1.05281 3.10652 -0.05320 0.03710 -3.12262 -3.08728 -0.00189 -0.01864 3.06675 -0.02931 3.12371 3.13019 0.00003 -0.00750 3.11572 -3.09369 0.02953 0.00274 -3.13206 3.13320 -0.00159 0.01566 -3.13339 -3.10716 0.02698 3.11950 -0.01491 1.06504 3.13355 -1.08167 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000025 0.001060 0.000364 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.311354e-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 1 1 1 2 3 3 6 6 6 9 9 9 13 13 14 14 15 15 16 16 18 18 20 23 24 24 24 2 6 13 3 4 5 7 8 9 10 11 12 14 15 16 17 18 19 20 21 20 22 23 24 25 26 27 1.281 1.5106 1.4746 1.5644 0.973 0.9871 1.0961 1.0929 1.5325 1.0927 1.0917 1.093 1.4091 1.4036 1.3777 1.0854 1.39 1.0868 1.4083 1.084 1.4023 1.0827 1.3324 1.4255 1.0947 1.088 1.0945 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 2 2 6 1 2 2 4 1 1 1 7 7 8 6 6 6 10 10 11 1 1 14 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 20 23 23 23 25 25 26 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 23 24 24 24 24 24 24 6 13 13 3 4 5 5 7 8 9 8 9 9 10 11 12 11 12 12 14 15 15 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 24 25 26 27 26 27 27 112.026 126.7175 121.2556 109.5308 104.5047 110.7106 112.1111 106.7923 109.3894 111.1868 107.3705 110.5606 111.3642 111.551 109.2 111.0576 108.2185 108.7121 107.9945 119.8926 120.9341 119.041 120.3447 120.4456 119.2017 120.8505 120.2709 118.8015 120.4117 121.1506 118.4345 119.6123 119.1285 121.2507 119.7067 115.5875 124.7047 119.5788 110.8104 105.5381 110.7657 109.5564 110.4963 109.5495 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 13 2 2 2 13 13 13 2 2 6 6 1 1 2 1 1 1 7 7 7 8 8 8 1 1 15 15 1 1 14 14 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 22 16 18 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 23 23 2 2 6 6 6 6 6 6 13 13 13 13 3 3 4 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 23 23 24 24 3 3 7 8 9 7 8 9 14 15 14 15 4 5 5 10 11 12 10 11 12 10 11 12 16 17 16 17 18 19 18 19 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 23 24 24 25 26 178.8594 -1.4824 -120.2681 -4.368 119.0411 60.0524 175.9525 -60.6384 128.3738 -55.8477 -51.9968 123.7816 -142.8513 -21.9563 119.96 59.4566 179.0256 -61.9876 -58.9884 60.5806 179.5674 -178.2707 -58.7017 60.2851 177.9851 -3.0533 2.1268 -178.9116 -176.8836 -0.1152 -1.0698 175.6986 -1.681 178.9828 179.3445 0.0084 -0.4256 178.5277 -177.2407 1.7126 0.1599 -179.482 179.5139 -0.1281 0.8932 -179.4996 -178.0373 1.5699 178.6922 -0.9295 61.081 179.5939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0165890281 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 0 166.1125 AuxInfo=1/0/N:1;6;9;13;14;15;16;18;20;24;2;3;23;4;5;7;8;10;11;12;17;19;21;22;25;26;27/rA:27nC0N0O0H0H0C0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1062,2.0816,.1554;1.1852,2.7657,.1404;2.4239,1.8076,.1861;3.0858,2.284,.717;2.2016,.9297,.5732;-1.1294,2.9467,.0961;-1.7347,2.6941,.9742;-.845,3.9984,.1781;-1.9178,2.6816,-1.1927;-2.2188,1.6341,-1.2721;-2.8199,3.2963,-1.1923;-1.328,2.9469,-2.0737;-.0013,.6048,.2124;-.7193,.0101,1.2586;.571,-.1885,-.7948;-.8393,-1.374,1.3074;-1.1712,.6207,2.0341;.4263,-1.5724,-.7437;1.0847,.2733,-1.6335;-.2714,-2.1633,.3076;-1.3856,-1.836,2.1223;.8501,-2.1848,-1.5319;-.4176,-3.5851,.3545;.2331,-4.1687,-.7772;1.2635,-3.8804,-.7842;.1613,-5.2348,-.7194;-.2388,-3.8277,-1.675; 0.000000 1.277724 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0.000000 2.138300 2.360532 3.917820 4.296185 4.303317 1.092869 1.763847 0.000000 2.510744 3.402356 4.668420 5.391976 4.799996 1.532533 2.174879 2.182499 0.000000 2.776949 3.889025 4.914644 5.733402 4.841451 2.184697 2.527566 3.094339 1.092696 0.000000 3.448468 4.266750 5.641863 6.295853 5.806672 2.154283 2.501862 2.500248 1.091711 1.769667 0.000000 2.789540 3.393055 4.572016 5.317123 4.850278 2.178771 3.086180 2.538743 1.093007 1.776220 1.767412 0.000000 1.474570 2.464579 2.701715 3.536451 2.224139 2.601471 2.844248 3.493681 3.141781 2.854275 4.139611 3.492012 0.000000 2.496214 3.572694 3.829937 4.518557 3.173710 3.159525 2.887855 4.137126 3.713037 3.210747 4.513401 4.366451 1.409122 0.000000 2.504493 3.144739 2.859876 3.796672 2.346745 3.704834 4.145476 4.533289 3.873946 3.459427 4.942003 3.899980 1.403637 2.424067 0.000000 3.761920 4.782898 4.742614 5.448692 3.926643 4.467574 4.186039 5.481992 4.774556 4.046255 5.556465 5.373722 2.417730 1.377747 2.787158 0.000000 2.716333 3.769867 4.290553 4.838762 3.743225 2.982029 2.357984 3.874372 3.748479 3.395953 4.353615 4.583337 2.171108 1.085393 3.413188 2.129654 0.000000 3.781626 4.489551 4.022059 4.889767 3.318811 4.877469 5.144536 5.797248 4.901763 4.243481 5.909669 5.001979 2.429704 2.800844 1.390038 2.430465 3.886164 0.000000 2.729073 3.027853 2.653416 3.605210 2.466465 3.929915 4.605950 4.585968 3.995199 3.768799 5.082413 3.722674 2.165515 3.413377 1.086849 3.873039 4.319854 2.137555 0.000000 4.276414 5.167527 4.832656 5.618073 3.995854 5.194635 5.166902 6.201359 5.293605 4.504431 6.186402 5.654221 2.802779 2.417859 2.413488 1.408340 3.397007 1.402280 3.392197 0.000000 4.643300 5.682868 5.688951 6.321790 4.852215 5.175574 4.698345 6.180971 5.494749 4.732763 6.147673 6.208231 3.408820 2.149056 3.870884 1.084022 2.468126 3.402278 4.956599 2.147646 0.000000 4.640139 5.209826 4.579920 5.432683 3.954123 5.758108 6.126593 6.632461 5.650231 4.994408 6.665739 5.588089 3.402715 3.883120 2.137704 3.420843 4.968373 1.082746 2.440877 2.171194 4.306155 0.000000 5.604967 6.487927 6.060359 6.806154 5.183145 6.473118 6.373012 7.499612 6.488228 5.612578 7.323967 6.859291 4.131984 3.591712 3.662936 2.319378 4.448324 2.422634 4.551360 1.332386 2.512262 2.728005 0.000000 6.498466 7.269044 6.669070 7.431053 5.840190 7.458003 7.507045 8.459231 7.342594 6.464764 8.224365 7.540720 5.049116 4.799078 4.224302 3.645760 5.744454 2.835847 4.874486 2.383813 3.937220 2.557824 1.425543 0.000000 6.510848 7.109537 6.294384 6.990630 5.469790 7.638786 7.766955 8.572322 7.653678 6.878884 8.611304 7.766083 5.108089 5.044669 4.150702 4.025531 6.034346 2.820831 4.675592 2.711927 4.447464 2.352101 2.083107 1.094683 0.000000 7.473738 8.277337 7.677833 8.407850 6.815264 8.382391 8.346492 9.405085 8.259563 7.337364 9.091981 8.515046 6.007662 5.595468 5.274701 4.328124 6.457649 3.893914 5.957729 3.241858 4.374463 3.640676 2.011656 1.087961 1.783063 0.000000 6.505533 7.309389 6.822410 7.661494 6.092903 7.371271 7.520492 8.375430 7.042950 6.132592 7.900458 7.144789 5.119360 5.034533 4.173256 4.015254 6.015591 2.843467 4.686420 2.716832 4.426156 2.373114 2.082441 1.094527 1.798718 1.782858 0.000000 1.4740194 0.4344392 0.3847877 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= 316 316 316 316 316 MxSgAt= 27 MxSgA2= 27. 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. NBasis= 317 RedAO= T EigKep= 1.77D-06 NBF= 317 NBsUse= 317 1.00D-06 EigRej= -1.00D+00 NBFU= 317 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= 316 316 316 316 316 MxSgAt= 27 MxSgA2= 27. 1 1.69159877e+00 1.49332453e+00 3.11064641e-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 6 7 8 1 1 6 1 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 8 6 1 1 1 -0.000698475 -0.002646234 0.000017687 0.000590076 0.001030886 -0.000570943 0.000694669 0.000268563 -0.000120678 -0.000210746 0.000055190 -0.000043977 -0.001096980 -0.000158830 0.000247979 -0.000045724 0.000282154 0.000187459 0.000001185 0.000123944 0.000039632 -0.000116269 0.000087403 0.000082330 0.000221534 -0.000007353 0.000253107 0.000001730 0.000015779 0.000051127 -0.000049241 0.000048733 -0.000008210 -0.000054637 -0.000031767 -0.000086604 0.003470162 0.006120534 -0.002445871 0.000255602 -0.008662717 -0.002430475 -0.002881840 -0.002069009 0.004537624 -0.004784602 0.001396929 0.007479384 -0.000175441 -0.001225408 0.000197431 0.004738638 0.010699134 -0.006380806 -0.000048222 -0.000740992 -0.000082268 -0.004118819 -0.051251257 -0.001594151 0.000486389 -0.001992672 -0.000820191 -0.000697545 0.010251143 0.001477939 0.009040132 0.058368773 -0.005170018 -0.009266567 -0.005978562 0.014443768 0.017413722 -0.002217936 -0.000116220 -0.004549264 -0.012490259 0.006539256 -0.008119466 0.000723834 -0.015684311 0.058368773 0.009867130 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -594.193757551834 -594.193774802430 -0.000017250596 -594.193775830038 -0.000001027608 -594.193775874882 -0.000000044844 -594.193775900418 -0.000000025537 -594.193775901498 -0.000000001080 -594.193775901642 -0.000000000144 -594.193775901676 -0.000000000034 -594.193775901719 -0.000000000043 -594.193775901716 0.000000000003 -594.193775901677 0.000000000039 -594.193775902 11 5.887917640055e+02 -2.944511775929e+03 9.726402633615e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=2556917146. IVT= 325777 IEndB= 325777 NGot= 2952790016 MDV= 411951428 LenX= 411951428 LenY= 411850498 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= 50403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT13904S 2024-12-10T00:09:03.000 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 C N O H H C H H C H H H C C C C H C H C H H O C H H H -0.368493 -0.044521 -0.264459 0.460660 0.422140 -0.315040 0.192435 0.209238 -0.514448 0.187451 0.203133 0.186716 0.676034 -0.365260 -0.780514 -0.059373 0.189030 0.891089 0.197619 -0.552497 0.210119 0.180715 -0.311459 -0.141658 0.150863 0.196471 0.164007 1.00000 -10.48029 -10.47442 -10.46735 -10.46669 -10.46466 -10.45285 -10.44752 -10.42328 -1.43689 -1.31441 -1.20948 -1.11563 -1.03317 -1.01289 -1.00313 -0.94467 -0.91815 -0.90245 -0.86334 -0.84773 -0.82963 -0.79360 -0.75320 -0.74895 -0.72432 -0.69299 -0.68726 -0.68696 -0.67006 -0.66204 -0.64538 -0.64044 -0.62338 -0.61254 -0.59664 -0.58882 -0.57502 -0.57383 -0.56567 -0.54971 -0.54351 -0.48799 -0.44577 -0.13405 -0.12964 -0.09505 -0.07984 -0.06531 -0.04088 -0.03572 -0.03089 -0.01962 -0.00966 -0.00768 0.00045 0.00560 0.01123 0.01640 0.01988 0.02480 0.03827 0.04053 0.04345 0.05020 0.05265 0.05589 0.06375 0.07044 0.07281 0.07662 0.07920 0.08649 0.09079 0.09481 0.10400 0.10783 0.11186 0.11557 0.12078 0.12257 0.13490 0.13627 0.13944 0.14857 0.14945 0.15609 0.15745 0.16443 0.16954 0.17819 0.18445 0.18885 0.19299 0.19480 0.20018 0.20489 0.20754 0.20993 0.21530 0.21918 0.22222 0.22989 0.23716 0.24391 0.25001 0.25619 0.26375 0.27136 0.27463 0.27605 0.28345 0.29553 0.30648 0.30907 0.31414 0.32009 0.32673 0.34682 0.36193 0.37114 0.39022 0.40122 0.41927 0.42578 0.51073 0.56717 0.58279 0.60527 0.61286 0.62716 0.62994 0.64244 0.64994 0.65558 0.65923 0.66796 0.68483 0.69071 0.69788 0.70494 0.71348 0.73453 0.74086 0.74987 0.76759 0.78693 0.81090 0.82510 0.84929 0.85061 0.86040 0.88381 0.88448 0.89561 0.90904 0.91185 0.91972 0.93049 0.94301 0.95573 0.97374 0.98286 0.99327 1.00282 1.00806 1.02299 1.04105 1.05090 1.07771 1.09366 1.10137 1.11009 1.11391 1.14677 1.15566 1.16095 1.16735 1.18002 1.19918 1.20578 1.21750 1.22480 1.25514 1.26608 1.27299 1.28438 1.32118 1.33181 1.34985 1.36838 1.37956 1.40646 1.41375 1.43437 1.44731 1.46041 1.47726 1.49543 1.52163 1.55833 1.56571 1.59372 1.63089 1.65443 1.66999 1.70808 1.77114 1.78141 1.80092 1.82165 1.84479 1.86045 1.86591 1.87659 1.88535 1.89496 1.90079 1.90686 1.93645 1.94673 1.96838 1.98135 1.99406 2.00084 2.02330 2.03866 2.04420 2.06819 2.07340 2.07831 2.10488 2.11194 2.11788 2.12631 2.15456 2.17114 2.19553 2.20656 2.22593 2.23280 2.25401 2.28320 2.29519 2.33279 2.35562 2.36873 2.38880 2.40359 2.41714 2.43393 2.44518 2.45844 2.48242 2.50185 2.51302 2.53130 2.54958 2.55764 2.56954 2.57400 2.60005 2.61475 2.63686 2.65083 2.67135 2.69376 2.70112 2.71618 2.73160 2.76503 2.78744 2.79670 2.81897 2.82596 2.83442 2.85367 2.87072 2.90504 2.93150 3.00717 3.02734 3.04028 3.12938 3.16324 3.23421 3.24359 3.24820 3.29479 3.30735 3.33407 3.34661 3.39527 3.40305 3.44359 3.46392 3.47091 3.49535 3.50931 3.78453 4.05033 4.26357 4.28121 4.30754 4.36458 4.40513 4.44159 4.46139 4.49045 4.56440 4.59067 4.64086 4.84760 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 C N O H H C H H C H H H C C C C H C H C H H O C H H H -0.452226 -0.055392 -0.261394 0.459775 0.415072 -0.298271 0.190600 0.208849 -0.517093 0.185807 0.200498 0.185476 0.685107 -0.384914 -0.726919 0.145347 0.182538 0.601845 0.196870 -0.414589 0.204257 0.184052 -0.314579 -0.154569 0.165807 0.196803 0.171244 1.00000 1.64882050e+00 1.05200751e+00 3.28719453e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1909 2.6739 0.8355 5.0410 -52.8303 -41.6921 -68.6492 2.1117 2.3989 9.0278 1.5602 12.6984 -14.2586 2.1117 2.3989 9.0278 60.8187 -55.4004 7.2785 11.9759 46.1409 22.1136 2.6205 -2.5512 -15.7567 17.8023 -480.8527 -2215.6642 -338.4926 125.3419 66.6700 -36.3186 98.0634 -8.5200 -11.0047 -455.3135 -144.1322 -489.4048 29.3971 27.4928 14.8788 0 -594.1937759 6.215E-9 4.239E-5 1.1599905,9.4409486,-10.6009392,1.5699656,1.7835604,6.7119305 C01 [X(C10H14N1O2)] 1.6255214 1.0052232 0.3716217 0.000139811 0.000049948 -0.000007672 -0.000186976 0.000060083 -0.000012804 0.000043227 -0.000135546 0.000017372 -0.000009956 -0.000001860 -0.000024610 0.000024841 0.000053306 -0.000033776 -0.000036753 0.000022596 0.000005425 0.000006048 -0.000008961 0.000001150 -0.000011239 0.000000825 -0.000003060 0.000003595 -0.000013595 0.000000936 -0.000008465 -0.000002766 0.000009971 -0.000008934 -0.000000957 0.000007928 -0.000014955 -0.000004542 0.000001226 0.000009652 -0.000094401 -0.000028348 0.000005495 0.000004592 0.000003645 -0.000007454 0.000047954 -0.000005626 -0.000005662 0.000095456 0.000015605 0.000008047 -0.000002708 0.000006805 0.000008348 0.000049370 -0.000009986 0.000000938 0.000007287 0.000003141 0.000014716 -0.000065206 0.000064232 0.000018458 -0.000015160 0.000011714 -0.000010323 0.000000617 0.000001535 0.000016974 -0.000045380 -0.000095519 -0.000033123 0.000001724 0.000087369 -0.000006123 -0.000001769 -0.000016287 0.000028158 0.000012302 -0.000013187 0.000011657 -0.000013206 0.000012822 166.1125 AuxInfo=1/0/N:1;6;9;13;14;15;16;18;20;24;2;3;23;4;5;7;8;10;11;12;17;19;21;22;25;26;27/rA:27nC0N0O0H0H0C0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1238,2.1205,.1539;1.1907,2.8293,.1337;2.4423,1.8919,.1783;3.0838,2.3682,.7335;2.2056,1.0113,.5563;-1.1231,2.9731,.1404;-1.6792,2.7353,1.0546;-.842,4.0278,.1945;-1.9772,2.6858,-1.0992;-2.2853,1.6383,-1.1403;-2.8758,3.3049,-1.0675;-1.4329,2.9274,-2.0158;.0438,.6484,.1796;-.7443,.0048,1.1545;.672,-.1258,-.8085;-.8588,-1.3681,1.1616;-1.2546,.5828,1.9184;.5422,-1.5097,-.8194;1.2268,.3544,-1.6103;-.2188,-2.1421,.1743;-1.4483,-1.8777,1.9152;1.0189,-2.0776,-1.6084;-.4025,-3.4585,.2663;.184,-4.3205,-.7059;1.2749,-4.2309,-.6975;-.101,-5.3284,-.4115;-.2106,-4.1051,-1.7038; Gaussian 09 GINC-KIMIK2168 EGARCIAP opt freq EM64L-G09RevD.01 RwB97XD 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-31+G(d,p) Freq 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 0 166.1125 AuxInfo=1/0/N:1;6;9;13;14;15;16;18;20;24;2;3;23;4;5;7;8;10;11;12;17;19;21;22;25;26;27/rA:27nC0N0O0H0H0C0H0H0C0H0H0H0C0C0C0C0H0C0H0C0H0H0O0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1238,2.1205,.1538;1.1907,2.8293,.1337;2.4423,1.8919,.1783;3.0838,2.3682,.7335;2.2056,1.0113,.5563;-1.1231,2.9731,.1404;-1.6792,2.7353,1.0546;-.842,4.0278,.1945;-1.9772,2.6858,-1.0992;-2.2853,1.6383,-1.1403;-2.8758,3.3049,-1.0675;-1.4329,2.9274,-2.0158;.0438,.6484,.1796;-.7443,.0048,1.1545;.672,-.1258,-.8085;-.8588,-1.3681,1.1616;-1.2546,.5828,1.9184;.5422,-1.5097,-.8194;1.2268,.3544,-1.6103;-.2188,-2.1421,.1743;-1.4483,-1.8777,1.9152;1.0189,-2.0776,-1.6084;-.4025,-3.4585,.2663;.184,-4.3205,-.7059;1.2749,-4.2309,-.6975;-.101,-5.3284,-.4115;-.2106,-4.1051,-1.7038; opt freq Redundant internal coordinates found in file. 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 12 14 16 1 1 12 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 16 12 1 1 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 0 0 1 1 1 -3.6000000 -4.5500000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-22144.chk" Berny optimization. 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 1 1 1 2 3 3 6 6 6 9 9 9 13 13 14 14 15 15 16 16 18 18 20 23 24 24 24 2 6 13 3 4 5 7 8 9 10 11 12 14 15 16 17 18 19 20 21 20 22 23 24 25 26 27 1.281 1.5106 1.4746 1.5644 0.973 0.9871 1.0961 1.0929 1.5325 1.0927 1.0917 1.093 1.4091 1.4036 1.3777 1.0854 1.39 1.0868 1.4083 1.084 1.4023 1.0827 1.3324 1.4255 1.0947 1.088 1.0945 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 6 1 2 2 4 1 1 1 7 7 8 6 6 6 10 10 11 1 1 14 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 20 23 23 23 25 25 26 1 1 1 2 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 23 24 24 24 24 24 24 6 13 13 3 4 5 5 7 8 9 8 9 9 10 11 12 11 12 12 14 15 15 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 24 25 26 27 26 27 27 112.026 126.7175 121.2556 109.5308 104.5047 110.7106 112.1111 106.7923 109.3894 111.1868 107.3705 110.5606 111.3642 111.551 109.2 111.0576 108.2185 108.7121 107.9945 119.8926 120.9341 119.041 120.3447 120.4456 119.2017 120.8505 120.2709 118.8015 120.4117 121.1506 118.4345 119.6123 119.1285 121.2507 119.7067 115.5875 124.7047 119.5788 110.8104 105.5381 110.7657 109.5564 110.4963 109.5495 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 13 2 2 2 13 13 13 2 2 6 6 1 1 2 1 1 1 7 7 7 8 8 8 1 1 15 15 1 1 14 14 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 22 16 18 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 23 23 23 2 2 6 6 6 6 6 6 13 13 13 13 3 3 4 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 23 23 24 24 24 3 3 7 8 9 7 8 9 14 15 14 15 4 5 5 10 11 12 10 11 12 10 11 12 16 17 16 17 18 19 18 19 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 23 24 24 25 26 27 178.8594 -1.4824 -120.2681 -4.368 119.0411 60.0524 175.9525 -60.6384 128.3738 -55.8477 -51.9968 123.7816 -142.8513 -21.9563 119.96 59.4566 179.0256 -61.9876 -58.9884 60.5806 179.5674 -178.2707 -58.7017 60.2851 177.9851 -3.0533 2.1268 -178.9116 -176.8836 -0.1152 -1.0698 175.6986 -1.681 178.9828 179.3445 0.0084 -0.4256 178.5277 -177.2407 1.7126 0.1599 -179.482 179.5139 -0.1281 0.8932 -179.4996 -178.0373 1.5699 178.6922 -0.9295 61.081 179.5939 -61.9248 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00127 0.00237 0.00480 0.00516 0.00823 0.01216 0.01368 0.01825 0.01932 0.02078 0.02266 0.02340 0.02586 0.02832 0.02902 0.03012 0.03410 0.03831 0.04330 0.04553 0.04649 0.06625 0.07435 0.07944 0.08616 0.08769 0.09825 0.10985 0.11215 0.11783 0.12168 0.12511 0.12604 0.12994 0.13427 0.14416 0.16403 0.16779 0.17944 0.18788 0.18867 0.18957 0.19210 0.19893 0.19979 0.22304 0.23166 0.28609 0.29538 0.32106 0.33784 0.34068 0.34213 0.34527 0.34775 0.34910 0.34986 0.35050 0.35353 0.36030 0.36446 0.36934 0.37335 0.37845 0.37963 0.39910 0.43076 0.43701 0.45627 0.47023 0.51518 0.51888 0.52853 0.58418 0.77676 Angle between quadratic step and forces= 70.53 degrees. 1 2 0.00070256 0.00000068 0.00000037 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.42081 2.85457 2.78653 2.95624 1.83862 1.86543 2.07140 2.06522 2.89607 2.06490 2.06303 2.06548 2.66285 2.65249 2.60356 2.05110 2.62679 2.05385 2.66138 2.04850 2.64992 2.04609 2.51785 2.69389 2.06865 2.05595 2.06836 1.95522 2.21164 2.11631 1.91167 1.82395 1.93226 1.95671 1.86388 1.90921 1.94058 1.87397 1.92965 1.94367 1.94693 1.90590 1.93832 1.88877 1.89738 1.88486 2.09252 2.11070 2.07766 2.10041 2.10217 2.08046 2.10924 2.09912 2.07348 2.10158 2.11448 2.06707 2.08763 2.07918 2.11622 2.08928 2.01738 2.17651 2.08704 1.93401 1.84199 1.93323 1.91212 1.92852 1.91200 3.12169 -0.02587 -2.09908 -0.07624 2.07766 1.04811 3.07095 -1.05834 2.24055 -0.97473 -0.90752 2.16040 -2.49323 -0.38321 2.09370 1.03771 3.12459 -1.08189 -1.02954 1.05733 3.13404 -3.11141 -1.02454 1.05217 3.10643 -0.05329 0.03712 -3.12260 -3.08720 -0.00201 -0.01867 3.06652 -0.02934 3.12384 3.13015 0.00015 -0.00743 3.11590 -3.09343 0.02989 0.00279 -3.13255 3.13311 -0.00224 0.01559 -3.13286 -3.10734 0.02740 3.11877 -0.01622 1.06607 3.13450 -1.08079 -0.00013 0.00003 0.00002 0.00011 -0.00002 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 -0.00002 0.00000 0.00000 0.00000 0.00005 0.00001 0.00005 -0.00001 0.00004 -0.00005 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00012 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00004 0.00004 0.00001 0.00007 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00032 0.00029 0.00006 0.00190 -0.00005 -0.00030 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00005 -0.00015 -0.00004 0.00000 -0.00001 -0.00002 0.00009 0.00002 0.00012 -0.00001 0.00003 -0.00023 -0.00002 -0.00006 -0.00002 -0.00030 0.00041 -0.00012 -0.00032 -0.00034 0.00004 -0.00024 -0.00013 0.00014 -0.00019 0.00008 0.00011 0.00000 0.00000 -0.00007 0.00004 0.00003 0.00005 -0.00004 -0.00008 -0.00009 0.00018 -0.00005 0.00008 -0.00003 -0.00015 0.00003 0.00013 0.00003 0.00010 -0.00012 0.00013 0.00001 -0.00013 -0.00013 0.00016 -0.00004 0.00023 0.00013 0.00020 0.00006 -0.00010 -0.00020 -0.00008 0.00016 -0.00003 -0.00079 -0.00070 -0.00073 -0.00062 -0.00052 -0.00056 0.00023 0.00029 0.00003 0.00008 -0.00105 -0.00152 -0.00029 0.00057 0.00056 0.00049 0.00078 0.00077 0.00070 0.00061 0.00060 0.00053 0.00000 -0.00010 -0.00004 -0.00015 0.00006 0.00026 0.00011 0.00031 -0.00003 -0.00018 0.00007 -0.00008 -0.00009 -0.00022 -0.00029 -0.00042 0.00005 0.00040 0.00020 0.00054 0.00001 -0.00037 0.00014 -0.00024 0.00140 0.00177 -0.00201 -0.00194 -0.00189 -0.00032 0.00029 0.00006 0.00190 -0.00005 -0.00030 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00005 -0.00015 -0.00004 0.00000 -0.00001 -0.00002 0.00009 0.00002 0.00012 -0.00001 0.00003 -0.00023 -0.00002 -0.00006 -0.00002 -0.00030 0.00041 -0.00012 -0.00032 -0.00034 0.00004 -0.00024 -0.00013 0.00014 -0.00019 0.00008 0.00011 0.00000 0.00000 -0.00007 0.00004 0.00003 0.00005 -0.00004 -0.00008 -0.00009 0.00018 -0.00005 0.00008 -0.00003 -0.00015 0.00003 0.00013 0.00003 0.00010 -0.00012 0.00013 0.00001 -0.00013 -0.00013 0.00016 -0.00004 0.00023 0.00013 0.00020 0.00006 -0.00010 -0.00020 -0.00008 0.00016 -0.00003 -0.00079 -0.00070 -0.00073 -0.00062 -0.00052 -0.00056 0.00023 0.00029 0.00003 0.00008 -0.00105 -0.00152 -0.00029 0.00057 0.00056 0.00049 0.00078 0.00077 0.00070 0.00061 0.00060 0.00053 0.00000 -0.00010 -0.00004 -0.00015 0.00006 0.00026 0.00011 0.00031 -0.00003 -0.00018 0.00007 -0.00008 -0.00009 -0.00022 -0.00029 -0.00042 0.00005 0.00040 0.00020 0.00054 0.00001 -0.00037 0.00014 -0.00024 0.00140 0.00177 -0.00201 -0.00194 -0.00189 2.42049 2.85487 2.78659 2.95814 1.83857 1.86513 2.07137 2.06522 2.89604 2.06488 2.06305 2.06548 2.66280 2.65234 2.60353 2.05109 2.62678 2.05382 2.66147 2.04853 2.65004 2.04609 2.51787 2.69366 2.06863 2.05589 2.06834 1.95492 2.21205 2.11619 1.91135 1.82361 1.93231 1.95646 1.86375 1.90935 1.94038 1.87405 1.92976 1.94367 1.94693 1.90583 1.93836 1.88880 1.89743 1.88482 2.09244 2.11060 2.07784 2.10036 2.10225 2.08043 2.10909 2.09915 2.07360 2.10161 2.11458 2.06695 2.08775 2.07919 2.11609 2.08915 2.01755 2.17647 2.08727 1.93413 1.84219 1.93329 1.91202 1.92833 1.91192 3.12185 -0.02590 -2.09986 -0.07693 2.07693 1.04749 3.07043 -1.05890 2.24078 -0.97444 -0.90749 2.16048 -2.49428 -0.38473 2.09341 1.03828 3.12514 -1.08140 -1.02876 1.05810 3.13474 -3.11080 -1.02394 1.05270 3.10643 -0.05339 0.03708 -3.12274 -3.08714 -0.00175 -0.01857 3.06683 -0.02937 3.12366 3.13022 0.00006 -0.00752 3.11568 -3.09372 0.02948 0.00284 -3.13216 3.13331 -0.00169 0.01560 -3.13323 -3.10720 0.02716 3.12017 -0.01445 1.06405 3.13256 -1.08268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000025 0.002655 0.000703 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.601111e-07 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0168257673 0.000000 1.281038 0.000000 2.329866 1.564375 0.000000 3.026385 2.038713 0.972957 0.000000 2.392933 2.124610 0.987143 1.626077 0.000000 1.510576 2.318261 3.725918 4.291359 3.886101 0.000000 2.107150 3.015484 4.297189 4.787905 4.279256 1.096135 0.000000 2.138300 2.360532 3.917820 4.296185 4.303317 1.092869 1.763847 0.000000 2.510744 3.402356 4.668420 5.391976 4.799996 1.532533 2.174879 2.182499 0.000000 2.776949 3.889025 4.914644 5.733402 4.841451 2.184697 2.527566 3.094339 1.092696 0.000000 3.448468 4.266750 5.641863 6.295853 5.806672 2.154283 2.501862 2.500248 1.091711 1.769667 0.000000 2.789540 3.393055 4.572016 5.317123 4.850278 2.178771 3.086180 2.538743 1.093007 1.776220 1.767412 0.000000 1.474570 2.464579 2.701715 3.536451 2.224139 2.601471 2.844248 3.493681 3.141781 2.854275 4.139611 3.492012 0.000000 2.496214 3.572694 3.829937 4.518557 3.173710 3.159525 2.887855 4.137126 3.713037 3.210747 4.513401 4.366451 1.409122 0.000000 2.504493 3.144739 2.859876 3.796672 2.346745 3.704834 4.145476 4.533289 3.873946 3.459427 4.942003 3.899980 1.403637 2.424067 0.000000 3.761920 4.782898 4.742614 5.448692 3.926643 4.467574 4.186039 5.481992 4.774556 4.046255 5.556465 5.373722 2.417730 1.377747 2.787158 0.000000 2.716333 3.769867 4.290553 4.838762 3.743225 2.982029 2.357984 3.874372 3.748479 3.395953 4.353615 4.583337 2.171108 1.085393 3.413188 2.129654 0.000000 3.781626 4.489551 4.022059 4.889767 3.318811 4.877469 5.144536 5.797248 4.901763 4.243481 5.909669 5.001979 2.429704 2.800844 1.390038 2.430465 3.886164 0.000000 2.729073 3.027853 2.653416 3.605210 2.466465 3.929915 4.605950 4.585968 3.995199 3.768799 5.082413 3.722674 2.165515 3.413377 1.086849 3.873039 4.319854 2.137555 0.000000 4.276414 5.167527 4.832656 5.618073 3.995854 5.194635 5.166902 6.201359 5.293605 4.504431 6.186402 5.654221 2.802779 2.417859 2.413488 1.408340 3.397007 1.402280 3.392197 0.000000 4.643300 5.682868 5.688951 6.321790 4.852215 5.175574 4.698345 6.180971 5.494749 4.732763 6.147673 6.208231 3.408820 2.149056 3.870884 1.084022 2.468126 3.402278 4.956599 2.147646 0.000000 4.640139 5.209826 4.579920 5.432683 3.954123 5.758108 6.126593 6.632461 5.650231 4.994408 6.665739 5.588089 3.402715 3.883120 2.137704 3.420843 4.968373 1.082746 2.440877 2.171194 4.306155 0.000000 5.604967 6.487927 6.060359 6.806154 5.183145 6.473118 6.373012 7.499612 6.488228 5.612578 7.323967 6.859291 4.131984 3.591712 3.662936 2.319378 4.448324 2.422634 4.551360 1.332386 2.512262 2.728005 0.000000 6.498466 7.269044 6.669070 7.431053 5.840190 7.458003 7.507045 8.459231 7.342594 6.464764 8.224365 7.540720 5.049116 4.799078 4.224302 3.645760 5.744454 2.835847 4.874486 2.383813 3.937220 2.557824 1.425543 0.000000 6.510848 7.109537 6.294384 6.990630 5.469790 7.638786 7.766955 8.572322 7.653678 6.878884 8.611304 7.766083 5.108089 5.044669 4.150702 4.025531 6.034346 2.820831 4.675592 2.711927 4.447464 2.352101 2.083107 1.094683 0.000000 7.473738 8.277337 7.677833 8.407850 6.815264 8.382391 8.346492 9.405085 8.259563 7.337364 9.091981 8.515046 6.007662 5.595468 5.274701 4.328124 6.457649 3.893914 5.957729 3.241858 4.374463 3.640676 2.011656 1.087961 1.783063 0.000000 6.505533 7.309389 6.822410 7.661494 6.092903 7.371271 7.520492 8.375430 7.042950 6.132592 7.900458 7.144789 5.119360 5.034533 4.173256 4.015254 6.015591 2.843467 4.686420 2.716832 4.426156 2.373114 2.082441 1.094527 1.798718 1.782858 0.000000 1.4740194 0.4344392 0.3847877 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. NBasis= 317 RedAO= T EigKep= 1.77D-06 NBF= 317 NBsUse= 317 1.00D-06 EigRej= -1.00D+00 NBFU= 317 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= 316 316 316 316 316 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -594.193775901690 -594.193775902 1 5.887917640514e+02 -2.944511776005e+03 9.726402633913e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=2556917146. IVT= 325777 IEndB= 325777 NGot= 2952790016 MDV= 411951428 LenX= 411951428 LenY= 411850498 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= 50403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2952789425 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=2556600284. 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= 50403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.54D-14 1.19D-09 XBig12= 8.57D+01 5.48D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.54D-14 1.19D-09 XBig12= 9.37D+00 4.33D-01. 81 vectors produced by pass 2 Test12= 1.54D-14 1.19D-09 XBig12= 1.98D-01 4.73D-02. 81 vectors produced by pass 3 Test12= 1.54D-14 1.19D-09 XBig12= 1.78D-03 4.81D-03. 81 vectors produced by pass 4 Test12= 1.54D-14 1.19D-09 XBig12= 1.27D-05 3.59D-04. 81 vectors produced by pass 5 Test12= 1.54D-14 1.19D-09 XBig12= 7.70D-08 2.82D-05. 76 vectors produced by pass 6 Test12= 1.54D-14 1.19D-09 XBig12= 4.41D-10 1.70D-06. 32 vectors produced by pass 7 Test12= 1.54D-14 1.19D-09 XBig12= 6.47D-12 2.88D-07. 24 vectors produced by pass 8 Test12= 1.54D-14 1.19D-09 XBig12= 3.66D-13 5.72D-08. 18 vectors produced by pass 9 Test12= 1.54D-14 1.19D-09 XBig12= 1.25D-14 1.08D-08. 11 vectors produced by pass 10 Test12= 1.54D-14 1.19D-09 XBig12= 8.83D-16 2.99D-09. 2 vectors produced by pass 11 Test12= 1.54D-14 1.19D-09 XBig12= 1.62D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 649 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.559 3.382 177.547 -9.041 4.451 101.061 134.817 8.292 175.384 -17.332 2.661 121.257 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6248S 2024-12-10T00:17:46.000 -10.48029 -10.47442 -10.46735 -10.46669 -10.46466 -10.45285 -10.44752 -10.42328 -1.43689 -1.31441 -1.20948 -1.11563 -1.03317 -1.01289 -1.00313 -0.94467 -0.91815 -0.90245 -0.86334 -0.84773 -0.82963 -0.79360 -0.75320 -0.74895 -0.72432 -0.69299 -0.68726 -0.68696 -0.67006 -0.66204 -0.64538 -0.64044 -0.62338 -0.61254 -0.59664 -0.58882 -0.57502 -0.57383 -0.56567 -0.54971 -0.54351 -0.48799 -0.44577 -0.13405 -0.12964 -0.09505 -0.07984 -0.06531 -0.04088 -0.03572 -0.03089 -0.01962 -0.00966 -0.00768 0.00045 0.00560 0.01123 0.01640 0.01988 0.02480 0.03827 0.04053 0.04345 0.05020 0.05265 0.05589 0.06375 0.07044 0.07281 0.07662 0.07920 0.08649 0.09079 0.09481 0.10400 0.10783 0.11186 0.11557 0.12078 0.12257 0.13490 0.13627 0.13944 0.14857 0.14945 0.15609 0.15745 0.16443 0.16954 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1.88535 1.89496 1.90079 1.90686 1.93645 1.94673 1.96838 1.98135 1.99406 2.00084 2.02330 2.03866 2.04420 2.06819 2.07340 2.07831 2.10488 2.11194 2.11788 2.12631 2.15456 2.17114 2.19553 2.20656 2.22593 2.23280 2.25401 2.28320 2.29519 2.33279 2.35562 2.36873 2.38880 2.40359 2.41714 2.43393 2.44518 2.45844 2.48242 2.50185 2.51302 2.53130 2.54958 2.55764 2.56954 2.57400 2.60005 2.61475 2.63686 2.65083 2.67135 2.69376 2.70112 2.71618 2.73160 2.76503 2.78744 2.79670 2.81897 2.82596 2.83442 2.85367 2.87072 2.90504 2.93150 3.00717 3.02734 3.04028 3.12938 3.16324 3.23421 3.24359 3.24820 3.29479 3.30735 3.33407 3.34661 3.39527 3.40305 3.44359 3.46392 3.47091 3.49535 3.50931 3.78453 4.05033 4.26357 4.28121 4.30754 4.36458 4.40513 4.44159 4.46139 4.49045 4.56440 4.59067 4.64086 4.84760 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 C N O H H C H H C H H H C C C C H C H C H H O C H H H -0.452226 -0.055392 -0.261394 0.459775 0.415072 -0.298271 0.190600 0.208849 -0.517093 0.185807 0.200498 0.185476 0.685107 -0.384914 -0.726919 0.145347 0.182538 0.601845 0.196870 -0.414589 0.204257 0.184052 -0.314580 -0.154569 0.165807 0.196803 0.171244 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 13 14 15 16 18 20 23 24 C N O C C C C C C C C O C -0.452226 -0.055392 0.613452 0.101178 0.054688 0.685107 -0.202377 -0.530049 0.349604 0.785897 -0.414589 -0.314580 0.379286 1.00000 1.64882055e+00 1.05200756e+00 3.28719355e-01 1.17558829e+02 3.38192221e+00 1.77547184e+02 -9.04148380e+00 4.45076500e+00 1.01060989e+02 -20.1076 -14.7334 -0.0010 -0.0009 -0.0007 3.9867 38.1092 52.3187 77.2778 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 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 36.1110 51.9644 76.8310 118.8218 143.7554 174.2507 187.2770 207.3831 248.0698 269.7171 273.8541 296.2744 356.3521 363.9135 424.7383 429.3411 480.9426 521.8334 548.5710 631.3847 647.7739 677.3053 691.9996 751.7755 803.4782 835.8495 844.4250 862.3141 874.8103 969.2859 987.9350 1001.7336 1023.4608 1041.2570 1077.0786 1090.1199 1111.7598 1138.1872 1163.8830 1177.5996 1211.5806 1219.1767 1273.6260 1296.8258 1345.1398 1345.3066 1353.4564 1380.5309 1434.9969 1480.4995 1482.6553 1488.1970 1503.0596 1506.7188 1511.2738 1514.5769 1563.4389 1571.7601 1628.7821 1673.6691 1695.9004 3060.8074 3079.3213 3086.9138 3145.9569 3146.9127 3170.4742 3174.5613 3213.0366 3213.5433 3232.0198 3258.6205 3260.5909 3495.4447 3799.8153 2.9193 3.3160 2.9217 3.4114 3.1535 2.9479 1.3978 2.0147 1.3641 2.7213 1.5830 2.5273 4.1549 3.8238 4.0547 3.1193 4.4622 3.8448 2.9043 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14.374215 opt freq ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1909 2.6739 0.8355 5.0410 -52.8303 -41.6921 -68.6492 2.1117 2.3989 9.0278 1.5602 12.6984 -14.2586 2.1117 2.3989 9.0278 60.8187 -55.4004 7.2785 11.9759 46.1409 22.1136 2.6205 -2.5512 -15.7567 17.8023 -480.8527 -2215.6642 -338.4926 125.3419 66.6700 -36.3186 98.0634 -8.5200 -11.0047 -455.3135 -144.1322 -489.4048 29.3971 27.4928 14.8788 0 -594.1937759 6.49E-9 4.239E-5 0.2288023 0.2423386 C01 [X(C10H14N1O2)] 1.6255214 1.0052232 0.3716216 0.3883086 0.2660689 0.0547504 0.0910662 1.1331508 -0.0056395 0.0086415 -0.0415105 0.0820489 0.7628963 -0.6072029 0.0755493 -0.7703909 -0.2867829 -0.0824153 0.0847157 0.0919538 -0.1750947 -1.2658796 -0.0033734 -0.1268883 0.5268624 -0.5881675 0.0443107 -0.0752243 0.064434 -0.1206702 0.5516586 0.1372491 0.0451963 0.1537839 0.3225316 0.0203501 0.0654738 0.0390335 0.3628532 0.3757947 0.3033477 0.0552914 0.1413388 0.4981636 0.0248336 0.0411964 -0.0036509 0.2424128 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