Gaussian 16 GINC-BERON207 GRUFOR coments ES64L-G16RevC.02 16-Jan-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 26 26 33 33 202 (5D, 7F) def2SVP 72 72 72 72 72 72 72 72 72 72 72 72 72 C1[X(C6H18BN)] C1[X(C6H18BN)] C1[X(C6H18BN)] C1[X(C6H18BN)] C1[X(C6H18BN)] C1[X(C6H18BN)] C1[X(C6H18BN)] C1[X(C6H18BN)] C1[X(C6H18BN)] C1[X(C6H18BN)] C1[X(C6H18BN)] C1[X(C6H18BN)] C1[X(C6H18BN)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC)gfprint gfinput 96.8819 0 1 AuxInfo=1/0/N:2;4;7;10;14;18;22;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;23;24;25;26/rA:26nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.657,.6019,0;-.167,-.7841,0;.903,-.7841,.0019;-.1691,1.2941,1.2016;-.5258,2.3029,1.2016;-.5274,.7891,2.0743;-.1648,1.2956,-1.1989;-.5198,.7918,-2.0735;.9052,1.2956,-1.1969;-.678,-1.5092,-1.2588;-.0143,-1.3164,-2.0757;-.7178,-2.5621,-1.0725;-1.657,-1.1529,-1.5029;1.3708,1.294,1.2044;1.726,1.8837,2.0236;1.7273,.2903,1.3064;1.7292,1.7081,.2851;-.6781,2.7475,-1.1989;.034,3.3776,-.708;-.8116,3.0786,-2.2076;-1.6132,2.7952,-.6811;-2.237,.6019,-.0029;-2.6284,.1859,-1.0354;-2.6319,-.0837,.8726;-2.6306,1.7035,.152;-.5252,-1.289,.8727; /NFS_R1/Quicomp/gaussian/g16_C02/g16 Output=B2.log chk=B2.chk Mem=24000MB NProc=24 #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,70=2101,71=1,72=2,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=2105,71=1,72=2,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 14 12 1 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 11 1 1 1 1 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 2 0 1 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/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 1 1 1 1 2 2 2 4 4 4 7 7 7 10 10 10 14 14 14 18 18 18 22 22 22 2 4 7 22 3 10 26 5 6 14 8 9 18 11 12 13 15 16 17 19 20 21 23 24 25 1.47 1.47 1.47 1.58 1.07 1.54 1.07 1.07 1.07 1.54 1.07 1.07 1.54 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.18 1.18 1.18 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 4 4 7 1 1 1 3 3 10 1 1 1 5 5 6 1 1 1 8 8 9 2 2 2 11 11 12 4 4 4 15 15 16 7 7 7 19 19 20 1 1 1 23 23 24 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 4 7 22 7 22 22 3 10 26 10 26 26 5 6 14 6 14 14 8 9 18 9 18 18 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 23 24 25 24 25 25 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 4 4 4 7 7 7 22 22 22 2 2 2 7 7 7 22 22 22 2 2 2 4 4 4 22 22 22 2 2 2 4 4 4 7 7 7 1 1 1 3 3 3 26 26 26 1 1 1 5 5 5 6 6 6 1 1 1 8 8 8 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 22 22 22 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 3 10 26 3 10 26 3 10 26 5 6 14 5 6 14 5 6 14 8 9 18 8 9 18 8 9 18 23 24 25 23 24 25 23 24 25 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 -60.0001 179.9999 59.9999 59.9999 -60.0001 179.9999 179.9999 59.9999 -60.0001 179.9999 -60.0001 59.9999 59.9999 179.9999 -60.0001 -60.0001 59.9999 179.9999 60.0 -60.0 180.0 180.0 60.0 -60.0 -60.0 -180.0 60.0 -68.0041 51.9959 171.9959 171.996 -68.004 51.996 51.9959 171.9959 -68.0041 85.2087 -154.7913 -34.7913 -34.7913 85.2087 -154.7913 -154.7913 -34.7913 85.2087 174.195 -65.805 54.195 54.195 174.195 -65.805 -65.805 54.195 174.195 90.994 -149.006 -29.006 -149.006 -29.006 90.994 -29.006 90.994 -149.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 210 A 202 A 326 210 442.5576309649 26 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= 5 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. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 12 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00249 0.00259 0.00295 0.00515 0.00782 0.00837 0.03407 0.03515 0.03727 0.04749 0.04832 0.04860 0.05096 0.05169 0.05208 0.05538 0.05649 0.05719 0.05734 0.05951 0.06097 0.06177 0.06577 0.08724 0.09027 0.09323 0.12564 0.12575 0.12686 0.14791 0.15312 0.15555 0.15804 0.15929 0.15987 0.15998 0.16013 0.16028 0.16088 0.16133 0.16226 0.16407 0.17114 0.24397 0.25138 0.26051 0.26143 0.26737 0.27460 0.28445 0.29135 0.29715 0.30778 0.35949 0.37008 0.37040 0.37134 0.37154 0.37217 0.37224 0.37229 0.37230 0.37230 0.37230 0.37252 0.37287 0.37403 0.37453 0.38615 0.41049 0.49496 -3.83382722e-09 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.83502 2.83386 2.83060 3.08978 2.07892 2.86864 2.07616 2.07134 2.07630 2.87311 2.07142 2.08147 2.86746 2.07644 2.07754 2.07217 2.07694 2.07582 2.07773 2.07715 2.07686 2.07419 2.32001 2.32669 2.31989 1.89124 1.89845 1.92148 1.94690 1.86714 1.93808 1.87995 2.03202 1.85171 1.90496 1.87699 1.91209 1.86007 1.84600 2.03954 1.85596 1.92360 1.92834 1.85430 1.88535 2.01827 1.87083 1.90736 1.92141 1.96664 1.88163 1.95281 1.87208 1.89674 1.89078 1.88367 1.97319 1.96413 1.87201 1.87189 1.89404 1.96639 1.88853 1.94720 1.87376 1.89625 1.88881 1.88829 1.85555 1.88113 1.95464 1.94067 1.93929 -1.13715 3.00098 0.86874 0.98231 -1.16274 2.98820 3.10955 0.96450 -1.16774 -3.04527 -1.07490 1.07899 1.14857 3.11894 -1.01036 -0.97405 0.99632 -3.13297 1.13695 -0.86566 -3.02698 -3.06115 1.21942 -0.94189 -0.98017 -2.98278 1.13909 -1.31686 0.78553 2.86616 2.91485 -1.26594 0.81468 0.78668 2.88908 -1.31348 1.06115 3.12357 -1.08233 -1.07083 0.99159 3.06888 -3.12179 -1.05938 1.01791 3.10937 -1.10626 1.04735 0.98329 3.05084 -1.07873 -1.06278 1.00478 -3.12480 1.15759 -3.05676 -0.98084 -3.03508 -0.96625 1.10967 -0.98475 1.08407 -3.12319 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -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 0.00000 -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 0.00000 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 0.00002 0.00002 0.00001 0.00002 -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 0.00000 -0.00000 0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00003 -0.00000 0.00003 -0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00025 0.00022 0.00022 0.00027 0.00024 0.00024 0.00027 0.00024 0.00024 -0.00001 -0.00003 -0.00005 -0.00004 -0.00005 -0.00008 -0.00002 -0.00004 -0.00006 0.00009 0.00010 0.00008 0.00008 0.00010 0.00007 0.00007 0.00009 0.00007 0.00016 0.00017 0.00017 0.00019 0.00021 0.00021 0.00019 0.00020 0.00020 0.00036 0.00036 0.00036 0.00034 0.00034 0.00034 0.00034 0.00034 0.00034 0.00005 0.00005 0.00005 -0.00000 0.00001 0.00001 0.00002 0.00003 0.00003 0.00004 0.00005 0.00004 0.00003 0.00004 0.00003 0.00003 0.00004 0.00003 -0.00001 0.00001 -0.00002 -0.00003 -0.00000 0.00003 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00004 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00006 -0.00002 -0.00002 0.00002 0.00004 -0.00003 -0.00002 0.00001 -0.00000 0.00005 0.00001 -0.00001 -0.00001 -0.00002 0.00004 -0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00004 0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00005 0.00005 -0.00004 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00003 0.00006 0.00005 0.00009 0.00013 0.00012 0.00004 0.00007 0.00006 -0.00006 -0.00008 -0.00003 -0.00007 -0.00009 -0.00003 -0.00002 -0.00005 0.00001 0.00003 0.00001 0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00005 -0.00004 0.00001 0.00001 0.00000 0.00008 0.00007 0.00007 0.00001 0.00001 0.00001 0.00006 0.00006 0.00006 0.00009 0.00010 0.00009 0.00004 0.00005 0.00004 -0.00006 -0.00008 -0.00006 -0.00004 -0.00006 -0.00004 -0.00001 -0.00003 -0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00000 0.00004 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00002 0.00003 -0.00003 -0.00001 -0.00002 0.00001 0.00004 0.00002 0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00000 -0.00003 0.00000 0.00025 0.00027 0.00027 0.00023 0.00025 0.00025 0.00024 0.00026 0.00026 0.00002 0.00004 0.00001 0.00005 0.00007 0.00004 0.00001 0.00003 0.00000 0.00003 0.00002 0.00005 0.00001 0.00001 0.00004 0.00005 0.00004 0.00007 0.00018 0.00018 0.00020 0.00018 0.00017 0.00019 0.00015 0.00015 0.00017 0.00037 0.00037 0.00036 0.00041 0.00042 0.00041 0.00035 0.00035 0.00034 0.00010 0.00012 0.00011 0.00009 0.00010 0.00010 0.00006 0.00007 0.00007 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00003 2.83503 2.83388 2.83060 3.08977 2.07891 2.86868 2.07616 2.07135 2.07630 2.87312 2.07142 2.08146 2.86750 2.07644 2.07754 2.07217 2.07694 2.07583 2.07773 2.07716 2.07687 2.07418 2.32000 2.32667 2.31987 1.89124 1.89842 1.92147 1.94689 1.86716 1.93811 1.87991 2.03201 1.85169 1.90498 1.87703 1.91211 1.86008 1.84597 2.03954 1.85599 1.92360 1.92833 1.85430 1.88532 2.01827 1.87085 1.90738 1.92141 1.96665 1.88164 1.95279 1.87207 1.89675 1.89078 1.88367 1.97319 1.96412 1.87202 1.87189 1.89405 1.96639 1.88853 1.94721 1.87376 1.89624 1.88881 1.88830 1.85554 1.88117 1.95464 1.94064 1.93929 -1.13690 3.00125 0.86901 0.98254 -1.16249 2.98845 3.10979 0.96476 -1.16748 -3.04525 -1.07486 1.07900 1.14862 3.11901 -1.01031 -0.97404 0.99635 -3.13297 1.13698 -0.86564 -3.02693 -3.06114 1.21943 -0.94186 -0.98012 -2.98273 1.13917 -1.31668 0.78572 2.86636 2.91503 -1.26576 0.81488 0.78684 2.88923 -1.31331 1.06152 3.12394 -1.08196 -1.07042 0.99201 3.06928 -3.12144 -1.05902 1.01825 3.10948 -1.10614 1.04746 0.98338 3.05095 -1.07863 -1.06272 1.00485 -3.12473 1.15757 -3.05679 -0.98086 -3.03510 -0.96627 1.10966 -0.98473 1.08409 -3.12316 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001214 0.000203 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.037114e-09 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 1 1 1 1 2 2 2 4 4 4 7 7 7 10 10 10 14 14 14 18 18 18 22 22 22 2 4 7 22 3 10 26 5 6 14 8 9 18 11 12 13 15 16 17 19 20 21 23 24 25 1.5002 1.4996 1.4979 1.635 1.1001 1.518 1.0987 1.0961 1.0987 1.5204 1.0961 1.1015 1.5174 1.0988 1.0994 1.0965 1.0991 1.0985 1.0995 1.0992 1.099 1.0976 1.2277 1.2312 1.2276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 4 4 7 1 1 1 3 3 10 1 1 1 5 5 6 1 1 1 8 8 9 2 2 2 11 11 12 4 4 4 15 15 16 7 7 7 19 19 20 1 1 1 23 23 24 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 4 7 22 7 22 22 3 10 26 10 26 26 5 6 14 6 14 14 8 9 18 9 18 18 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 23 24 25 24 25 25 108.36 108.773 110.0927 111.5492 106.9793 111.0437 107.7131 116.4263 106.095 109.1463 107.5434 109.5549 106.5741 105.7678 116.8571 106.3389 110.214 110.4855 106.2438 108.0226 115.6382 107.1906 109.2836 110.0888 112.6803 107.8093 111.8878 107.2624 108.675 108.3339 107.9266 113.0553 112.5364 107.2584 107.2513 108.5207 112.6657 108.2046 111.5661 107.3586 108.6473 108.2209 108.1911 106.3151 107.781 111.9924 111.1923 111.1133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 4 4 4 7 7 7 22 22 22 2 2 2 7 7 7 22 22 22 2 2 2 4 4 4 22 22 22 2 2 2 4 4 4 7 7 7 1 1 1 3 3 3 26 26 26 1 1 1 5 5 5 6 6 6 1 1 1 8 8 8 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 22 22 22 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 3 10 26 3 10 26 3 10 26 5 6 14 5 6 14 5 6 14 8 9 18 8 9 18 8 9 18 23 24 25 23 24 25 23 24 25 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 -65.1541 171.9435 49.7751 56.2823 -66.6202 171.2114 178.1643 55.2619 -66.9066 -174.4811 -61.5871 61.8217 65.8081 178.7021 -57.8891 -55.8089 57.0851 -179.5061 65.1424 -49.5987 -173.4331 -175.3911 69.8678 -53.9666 -56.1594 -170.9004 65.2651 -75.4505 45.0078 164.2187 167.0088 -72.5329 46.678 45.0737 165.532 -75.2571 60.7995 178.9674 -62.0127 -61.354 56.8139 175.8337 -178.8657 -60.6978 58.3221 178.1539 -63.3841 60.0087 56.3384 174.8005 -61.8067 -60.8926 57.5694 -179.0378 66.3252 -175.1397 -56.1981 -173.8972 -55.3621 63.5796 -56.4223 62.1128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0221254479 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 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 96.8819 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4.147802 1.070000 0.000000 2.086720 2.628174 2.400499 2.628175 2.969084 3.606920 1.070000 1.747303 0.000000 2.457987 1.540000 2.148263 3.764412 4.539673 4.051447 2.852017 2.446079 3.221404 0.000000 2.898465 2.148263 2.332673 4.192708 4.909281 4.681687 2.759332 2.167934 2.905211 1.070000 0.000000 3.341350 2.148263 2.634934 4.510246 5.373649 4.600939 3.899204 3.505684 4.187080 1.070000 1.747303 0.000000 2.517593 2.148263 2.992394 3.939031 4.531743 4.224192 2.883507 2.323929 3.557248 1.070000 1.747303 1.747303 0.000000 2.457987 2.852016 2.446078 1.540000 2.148263 2.148263 2.852018 3.817308 2.446081 4.257167 4.414965 4.941303 4.741862 0.000000 3.378845 3.846459 3.446925 2.148263 2.433543 2.505734 3.782248 4.798187 3.375120 5.297669 5.483906 5.943311 5.753463 1.070000 0.000000 2.736537 2.539580 1.880295 2.148263 3.022884 2.433543 3.296560 4.089667 2.820168 3.950255 4.129592 4.446827 4.629170 1.070000 1.747303 0.000000 2.645519 3.144449 2.640756 2.148263 2.505734 3.022884 2.441233 3.385428 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AuxInfo=1/0/N:2;4;7;10;14;18;22;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;23;24;25;26/rA:26nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1328,.0236,.2858;-1.2678,-.7953,-.2545;-.909,-1.3093,-1.1586;.9539,-.9098,.7293;1.7215,-.291,1.2081;.5124,-1.5254,1.5251;.3445,.9532,-.7874;-.4832,1.6441,-.9849;.5019,.3632,-1.7041;-2.546,-.045,-.5824;-2.3995,.7255,-1.3519;-3.2691,-.7709,-.9811;-2.9835,.4251,.3064;1.5809,-1.7912,-.3392;2.3741,-2.3858,.1353;.8683,-2.4969,-.7873;2.0486,-1.2079,-1.1454;1.594,1.749,-.4588;2.4854,1.1143,-.3555;1.7832,2.448,-1.2855;1.47,2.3326,.4625;-.6185,.8535,1.6081;-1.3112,1.7963,1.2359;-1.2549,.0589,2.3007;.3861,1.2454,2.1948;-1.4763,-1.5637,.5026; 2.1628400 1.6171105 1.3093646 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 96.8819 AuxInfo=1/0/N:2;4;7;10;14;18;22;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;23;24;25;26/rA:26nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6798,.6143,-.0533;-.1706,-.7951,-.1237;.923,-.7507,-.235;-.1495,1.2462,1.199;-.6171,2.2348,1.2726;-.5543,.6503,2.0286;-.2273,1.352,-1.2759;-.7273,.873,-2.1257;.8542,1.1813,-1.3961;-.7479,-1.6679,-1.2234;-.5441,-1.2733,-2.2285;-.2675,-2.6545,-1.1567;-1.8303,-1.8031,-1.1121;1.3611,1.3692,1.3198;1.5843,1.8776,2.2683;1.8713,.3967,1.3434;1.8003,1.9746,.514;-.5252,2.8398,-1.2929;.0357,3.3928,-.5263;-.224,3.2391,-2.2715;-1.596,3.0384,-1.156;-2.3106,.6171,.0641;-2.7749,.3518,-1.0411;-2.5985,-.2374,.9024;-2.6579,1.7348,.4346;-.3858,-1.2459,.8548; 0.000000 1.500229 0.000000 2.113109 1.100115 0.000000 1.499613 2.432451 2.682189 0.000000 2.094768 3.365915 3.682106 1.096105 0.000000 2.086031 2.620861 3.044540 1.098731 1.756773 0.000000 1.497891 2.437363 2.613038 2.478430 2.725123 3.394018 0.000000 2.088968 2.664615 2.989043 3.395106 3.662662 4.163851 1.096149 0.000000 2.116085 2.564249 2.255129 2.783252 3.224387 3.740983 1.101464 1.768741 0.000000 2.565571 1.518021 2.147114 3.836396 4.634462 3.998370 3.064875 2.696379 3.273306 0.000000 2.883162 2.190456 2.529690 4.272112 4.956763 4.671492 2.810651 2.156507 2.945007 1.098806 0.000000 3.474568 2.129294 2.427224 4.558358 5.470757 4.598920 4.008483 3.686931 4.003651 1.099384 1.770020 0.000000 2.878980 2.178963 3.075368 4.179049 4.843904 4.184647 3.542746 3.066793 4.024194 1.096545 1.783647 1.780299 0.000000 2.573022 3.018871 2.665147 1.520383 2.159780 2.165184 3.043191 4.059409 2.769210 4.487673 4.816869 4.997516 5.114921 0.000000 3.480233 3.993058 3.689388 2.132649 2.442360 2.477435 4.014921 5.065538 3.800761 5.495590 5.888868 5.974923 6.052636 1.099071 0.000000 2.916584 2.782441 2.169559 2.196888 3.094508 2.533343 3.489645 4.360507 3.025745 4.208448 4.623951 4.487165 4.956893 1.098479 1.769459 0.000000 2.885030 3.458666 2.959380 2.191306 2.546978 3.097179 2.775389 3.817122 2.274440 4.772822 4.854502 5.338164 5.486081 1.099489 1.770192 1.784046 0.000000 2.552071 3.834692 4.013448 2.981677 2.637471 3.978343 1.517394 2.145370 2.159595 4.513678 4.218143 5.501999 4.826170 3.542176 4.249462 4.319966 3.069458 0.000000 2.907880 4.212273 4.247459 2.760277 2.236757 3.794371 2.190010 3.080570 2.513446 5.168253 5.000617 6.087671 5.551815 3.043023 3.536071 3.980234 2.491499 1.099183 0.000000 3.466635 4.570605 4.623989 4.002737 3.704572 5.030130 2.133621 2.423450 2.482582 5.044940 4.523918 5.998274 5.417374 4.348181 5.072808 5.053433 3.668230 1.099029 1.771131 0.000000 2.816281 4.218175 4.642269 3.294006 2.738999 4.114595 2.175232 2.526656 3.083796 4.782564 4.565880 5.845860 4.847331 4.202396 4.815335 5.024727 3.931352 1.097612 1.784510 1.779605 0.000000 1.635040 2.570877 3.523728 2.520763 2.635459 2.635345 2.583775 2.714295 3.530817 3.053019 3.456864 4.045746 2.733365 3.952691 4.649515 4.378811 4.352619 3.157415 3.682159 4.084575 2.803913 0.000000 2.331077 2.989883 3.942040 3.565177 3.681704 3.800368 2.746962 2.375015 3.739591 2.867256 3.004554 3.916413 2.353857 4.869791 5.681772 5.222544 5.097498 3.363694 4.172789 4.044445 2.936127 1.227696 0.000000 2.306584 2.694210 3.736058 2.878673 3.189874 2.497014 3.590827 3.728760 4.383761 3.160679 3.885323 3.938970 2.664462 4.293451 4.882137 4.536091 4.939030 4.311281 4.707340 5.272412 3.996653 1.231231 2.038453 0.000000 2.325160 3.591479 4.410071 2.667389 2.262115 2.853369 2.996735 3.320429 3.999118 4.239728 4.539680 5.245192 3.948861 4.131493 4.623743 4.809386 4.465391 2.958694 3.305746 3.938306 2.314591 1.227631 2.025830 2.027790 0.000000 2.090842 1.098658 1.773681 2.526860 3.513370 2.236514 3.363668 3.672793 3.534951 2.151252 3.087396 2.458452 2.503126 3.179101 3.954250 2.834032 3.907365 4.617891 4.858317 5.469493 4.885000 2.793023 3.443042 2.432129 3.771386 0.000000 C6H18BN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.8819 AuxInfo=1/0/N:2;4;7;10;14;18;22;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;23;24;25;26/rA:26nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1328,.0236,.2858;-1.2678,-.7953,-.2545;-.909,-1.3093,-1.1586;.9539,-.9098,.7293;1.7215,-.291,1.2081;.5124,-1.5254,1.5251;.3445,.9532,-.7874;-.4832,1.6441,-.9849;.5019,.3632,-1.7041;-2.546,-.045,-.5824;-2.3995,.7255,-1.3519;-3.2691,-.7709,-.9811;-2.9835,.4251,.3064;1.5809,-1.7912,-.3392;2.3741,-2.3858,.1353;.8683,-2.4969,-.7873;2.0486,-1.2079,-1.1454;1.594,1.749,-.4588;2.4854,1.1143,-.3555;1.7832,2.448,-1.2855;1.47,2.3326,.4625;-.6185,.8535,1.6081;-1.3112,1.7963,1.2359;-1.2549,.0589,2.3007;.3861,1.2454,2.1948;-1.4763,-1.5637,.5026; 2.1628400 1.6171105 1.3093646 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 26 MxSgA2= 26. 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 26 MxSgA2= 26. 1 8.13140255e-01 -1.50011729e+00 -1.81541311e+00 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 7 6 1 6 1 1 6 1 1 6 1 1 1 6 1 1 1 6 1 1 1 5 1 1 1 1 -0.004992657 -0.002990351 0.004356934 -0.018856812 -0.011651234 -0.035304612 0.017745647 -0.002075858 0.000555802 0.039724644 -0.004477524 -0.006873383 -0.009933433 0.014871132 0.001196533 -0.011206166 -0.009484852 0.014065858 -0.020876261 0.033252226 0.003203575 -0.006059582 -0.010265910 -0.011614911 0.016975785 -0.005059158 -0.006422729 0.015785985 0.004846209 0.021717994 0.011095268 -0.000352181 -0.017430522 0.000604962 -0.020198448 0.001698631 -0.013904268 -0.000244702 -0.005106910 -0.028138464 0.003731544 0.009192836 0.007816557 0.010463616 0.014891340 0.011858674 -0.014207167 0.004542461 0.012668387 0.009094659 -0.010120429 0.016986861 -0.020939530 -0.006221888 0.012171361 0.015821380 0.007681945 -0.001354516 0.008372040 -0.018112362 -0.013441455 0.004700982 0.003415113 -0.006962652 0.002010737 0.003188035 -0.009241032 -0.001025311 -0.016919003 -0.003392698 -0.014996120 0.018564277 -0.008628749 0.015410551 0.007229885 -0.006445385 -0.004606729 0.018625529 0.039724644 0.013442771 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) Closed 1 1 1 -318.771199994823 -318.771200247569 -0.000000252746 -318.771200261411 -0.000000013841 -318.771200261995 -0.000000000584 -318.771200262145 -0.000000000151 -318.771200262154 -0.000000000009 -318.771200262 6 3.145365209996e+02 -1.593332854377e+03 5.302687182276e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145631626 LenY= 3145587085 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) PT5959.100S 2026-01-16T15:36:57.000 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 N C H C H H C H H C H H H C H H H C H H H B H H H H -0.340655 0.063940 0.053389 0.068287 0.060066 0.058979 0.045629 0.058204 0.047626 -0.035413 0.043305 0.040167 0.044655 -0.050163 0.047996 0.057888 0.046993 -0.018501 0.034613 0.041154 0.044989 -0.176658 -0.086644 -0.107228 -0.095153 0.052536 -0.00000 -14.51454 -10.33818 -10.33755 -10.33694 -10.29865 -10.29560 -10.29417 -6.80369 -1.06191 -0.87033 -0.86604 -0.82044 -0.74447 -0.72519 -0.67251 -0.62513 -0.58755 -0.57355 -0.54802 -0.53067 -0.50885 -0.50244 -0.47995 -0.47359 -0.46700 -0.46048 -0.45138 -0.43856 -0.43048 -0.42001 -0.39613 -0.36345 -0.35879 0.12795 0.15074 0.16000 0.16405 0.17810 0.18518 0.18920 0.19952 0.21126 0.21477 0.21903 0.22880 0.23240 0.24185 0.25087 0.25867 0.26214 0.27368 0.28061 0.29202 0.30577 0.31199 0.32723 0.33451 0.34393 0.41512 0.44406 0.46595 0.48967 0.49503 0.51202 0.52501 0.53187 0.55199 0.56265 0.58602 0.59671 0.62223 0.65548 0.66356 0.67873 0.70838 0.71547 0.73340 0.73733 0.74102 0.75046 0.75183 0.76067 0.76366 0.76846 0.77671 0.78178 0.78773 0.79579 0.80254 0.80344 0.80605 0.81847 0.82802 0.83902 0.84337 0.84911 0.86360 0.92476 0.94558 0.98679 1.00188 1.07752 1.08344 1.12024 1.13451 1.16344 1.22051 1.24530 1.26674 1.28682 1.31027 1.33851 1.40196 1.40854 1.43501 1.46399 1.46826 1.49840 1.54879 1.58055 1.58857 1.60219 1.62604 1.63650 1.64153 1.65338 1.68910 1.72961 1.77097 1.79213 1.82175 1.84008 1.84445 1.85407 1.86228 1.86440 1.87124 1.88716 1.88808 1.90150 1.90984 1.91786 1.93786 1.94117 1.95781 1.97510 1.97994 1.98601 2.00849 2.01339 2.03951 2.05905 2.06703 2.08753 2.09809 2.10129 2.11498 2.15327 2.16287 2.21157 2.22628 2.27271 2.29018 2.29805 2.35509 2.37280 2.39267 2.44406 2.46890 2.47531 2.50362 2.52271 2.52509 2.56835 2.58146 2.58905 2.62069 2.63635 2.64586 2.66755 2.68560 2.69261 2.73113 2.76652 2.77528 2.81405 2.82010 2.92958 2.93488 2.97490 3.01261 3.02413 3.04297 3.04869 3.05872 3.06134 3.11216 3.12636 3.15700 3.20767 3.26279 3.28373 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N C H C H H C H H C H H H C H H H C H H H B H H H H -0.360089 0.034899 0.057827 0.037078 0.066108 0.066963 0.035544 0.063976 0.054846 -0.053704 0.052612 0.053526 0.066428 -0.064077 0.061105 0.060850 0.056198 -0.058722 0.053264 0.057465 0.062544 -0.095042 -0.125520 -0.124587 -0.119074 0.059583 -0.00000 8.00301449e-01 -1.29990702e+00 -2.13038137e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0342 -3.3040 -5.4149 6.6615 -53.1512 -55.1867 -63.7658 2.1878 4.0427 -6.0160 4.2167 2.1812 -6.3979 2.1878 4.0427 -6.0160 8.3973 -16.7028 -39.2116 6.5559 -9.1348 -10.5457 8.8815 -11.1027 -12.6562 0.4166 -749.3222 -539.6533 -412.7907 8.8620 21.4336 11.5248 -31.0075 21.9738 -33.2590 -212.6705 -194.0900 -154.8818 -9.9068 8.5721 5.9386 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 1-A -318.7712003 7.813E-9 4.134E-6 -7.8314788,4.1844143,3.6470645,-0.2127283,1.7628238,0.0588131 C01 [X(C6H18B1N1)] 2.612193 0.0269529 -0.210919 -0.000008798 -0.000001404 -0.000004072 0.000006505 -0.000001916 0.000008756 -0.000000405 0.000006391 0.000002035 0.000002964 0.000006978 0.000008937 -0.000002218 0.000005097 -0.000000601 -0.000001798 -0.000000933 -0.000003927 0.000008132 -0.000015978 -0.000002735 0.000000814 -0.000003423 0.000000464 -0.000000040 -0.000001308 0.000004990 -0.000003420 -0.000001488 -0.000009918 0.000002165 -0.000002862 -0.000000480 -0.000000883 -0.000002703 0.000000632 -0.000001570 0.000001279 -0.000000116 0.000001759 -0.000000986 0.000004426 -0.000003384 -0.000000388 0.000000218 -0.000001463 -0.000001833 0.000001356 -0.000001484 0.000000567 0.000001598 -0.000005727 0.000007979 0.000000429 0.000000406 0.000002025 0.000000292 0.000004447 0.000000196 -0.000002043 0.000004776 0.000001643 -0.000001057 0.000005078 -0.000002755 0.000004377 0.000000612 0.000000348 -0.000002614 0.000000146 0.000004238 -0.000004523 -0.000002233 -0.000001258 -0.000006733 -0.000004383 0.000002492 0.000000307 96.8819 AuxInfo=1/0/N:2;4;7;10;14;18;22;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;23;24;25;26/rA:26nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6798,.6143,-.0533;-.1706,-.7951,-.1237;.923,-.7507,-.235;-.1495,1.2462,1.199;-.6171,2.2348,1.2726;-.5543,.6503,2.0286;-.2273,1.352,-1.2759;-.7273,.873,-2.1257;.8542,1.1813,-1.3961;-.7479,-1.6679,-1.2234;-.5441,-1.2733,-2.2285;-.2675,-2.6545,-1.1567;-1.8303,-1.8031,-1.1121;1.3611,1.3692,1.3198;1.5843,1.8776,2.2683;1.8713,.3967,1.3434;1.8003,1.9746,.514;-.5252,2.8398,-1.2929;.0357,3.3928,-.5263;-.224,3.2391,-2.2715;-1.596,3.0384,-1.156;-2.3106,.6171,.0641;-2.7749,.3518,-1.0411;-2.5985,-.2374,.9024;-2.6579,1.7348,.4346;-.3858,-1.2459,.8548; Gaussian 16 GINC-BERON207 GRUFOR coments ES64L-G16RevC.02 72 C1[X(C6H18BN)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP 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 96.8819 AuxInfo=1/0/N:2;4;7;10;14;18;22;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;23;24;25;26/rA:26nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6798,.6143,-.0533;-.1706,-.7951,-.1237;.923,-.7507,-.235;-.1495,1.2462,1.199;-.6171,2.2348,1.2726;-.5543,.6503,2.0286;-.2273,1.352,-1.2759;-.7273,.873,-2.1257;.8542,1.1813,-1.3961;-.7479,-1.6679,-1.2234;-.5441,-1.2733,-2.2285;-.2675,-2.6545,-1.1567;-1.8303,-1.8031,-1.1121;1.3611,1.3692,1.3198;1.5843,1.8776,2.2683;1.8713,.3967,1.3434;1.8003,1.9746,.514;-.5252,2.8398,-1.2929;.0357,3.3928,-.5263;-.224,3.2391,-2.2715;-1.596,3.0384,-1.156;-2.3106,.6171,.0641;-2.7749,.3518,-1.0411;-2.5985,-.2374,.9024;-2.6579,1.7348,.4346;-.3858,-1.2459,.8548; coments Redundant internal coordinates found in file. (old form). 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 14 12 1 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 11 1 1 1 1 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 2 0 1 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 1 1 1 1 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Structure from the checkpoint file: "B2.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 1 1 1 1 2 2 2 4 4 4 7 7 7 10 10 10 14 14 14 18 18 18 22 22 22 2 4 7 22 3 10 26 5 6 14 8 9 18 11 12 13 15 16 17 19 20 21 23 24 25 1.5002 1.4996 1.4979 1.635 1.1001 1.518 1.0987 1.0961 1.0987 1.5204 1.0961 1.1015 1.5174 1.0988 1.0994 1.0965 1.0991 1.0985 1.0995 1.0992 1.099 1.0976 1.2277 1.2312 1.2276 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 A45 A46 A47 A48 2 2 2 4 4 7 1 1 1 3 3 10 1 1 1 5 5 6 1 1 1 8 8 9 2 2 2 11 11 12 4 4 4 15 15 16 7 7 7 19 19 20 1 1 1 23 23 24 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 4 7 22 7 22 22 3 10 26 10 26 26 5 6 14 6 14 14 8 9 18 9 18 18 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 23 24 25 24 25 25 108.36 108.773 110.0927 111.5492 106.9793 111.0437 107.7131 116.4263 106.095 109.1463 107.5434 109.5549 106.5741 105.7678 116.8571 106.3389 110.214 110.4855 106.2438 108.0226 115.6382 107.1906 109.2836 110.0888 112.6803 107.8093 111.8878 107.2624 108.675 108.3339 107.9266 113.0553 112.5364 107.2584 107.2513 108.5207 112.6657 108.2046 111.5661 107.3586 108.6473 108.2209 108.1911 106.3151 107.781 111.9924 111.1923 111.1133 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 4 4 4 7 7 7 22 22 22 2 2 2 7 7 7 22 22 22 2 2 2 4 4 4 22 22 22 2 2 2 4 4 4 7 7 7 1 1 1 3 3 3 26 26 26 1 1 1 5 5 5 6 6 6 1 1 1 8 8 8 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 22 22 22 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 3 10 26 3 10 26 3 10 26 5 6 14 5 6 14 5 6 14 8 9 18 8 9 18 8 9 18 23 24 25 23 24 25 23 24 25 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 -65.1541 171.9435 49.7751 56.2823 -66.6202 171.2114 178.1643 55.2619 -66.9066 -174.4811 -61.5871 61.8217 65.8081 178.7021 -57.8891 -55.8089 57.0851 -179.5061 65.1424 -49.5987 -173.4331 -175.3911 69.8678 -53.9666 -56.1594 -170.9004 65.2651 -75.4505 45.0078 164.2187 167.0088 -72.5329 46.678 45.0737 165.532 -75.2571 60.7995 178.9674 -62.0127 -61.354 56.8139 175.8337 -178.8657 -60.6978 58.3221 178.1539 -63.3841 60.0087 56.3384 174.8005 -61.8067 -60.8926 57.5694 -179.0378 66.3252 -175.1397 -56.1981 -173.8972 -55.3621 63.5796 -56.4223 62.1128 -178.9455 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|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 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. 0.00150 0.00186 0.00235 0.00301 0.00510 0.00590 0.00818 0.03765 0.03812 0.03844 0.03931 0.03954 0.04019 0.04079 0.04173 0.04262 0.04348 0.04377 0.04528 0.04546 0.04562 0.05670 0.05885 0.06089 0.07709 0.07858 0.08177 0.10184 0.11611 0.11767 0.12016 0.12125 0.12248 0.12292 0.14066 0.14128 0.14255 0.14687 0.15211 0.15884 0.16128 0.16238 0.18147 0.18397 0.20466 0.20988 0.21249 0.21879 0.26225 0.26362 0.27251 0.29536 0.30313 0.30768 0.33735 0.34002 0.34483 0.34569 0.34687 0.34740 0.34764 0.34838 0.34883 0.34896 0.34935 0.34986 0.35285 0.35391 0.35536 0.37841 0.38808 0.39301 Angle between quadratic step and forces= 76.95 degrees. 1 2 0.00021402 0.00000004 0.00000004 0.00000000 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.83502 2.83386 2.83060 3.08978 2.07892 2.86864 2.07616 2.07134 2.07630 2.87311 2.07142 2.08147 2.86746 2.07644 2.07754 2.07217 2.07694 2.07582 2.07773 2.07715 2.07686 2.07419 2.32001 2.32669 2.31989 1.89124 1.89845 1.92148 1.94690 1.86714 1.93808 1.87995 2.03202 1.85171 1.90496 1.87699 1.91209 1.86007 1.84600 2.03954 1.85596 1.92360 1.92834 1.85430 1.88535 2.01827 1.87083 1.90736 1.92141 1.96664 1.88163 1.95281 1.87208 1.89674 1.89078 1.88367 1.97319 1.96413 1.87201 1.87189 1.89404 1.96639 1.88853 1.94720 1.87376 1.89625 1.88881 1.88829 1.85555 1.88113 1.95464 1.94067 1.93929 -1.13715 3.00098 0.86874 0.98231 -1.16274 2.98820 3.10955 0.96450 -1.16774 -3.04527 -1.07490 1.07899 1.14857 3.11894 -1.01036 -0.97405 0.99632 -3.13297 1.13695 -0.86566 -3.02698 -3.06115 1.21942 -0.94189 -0.98017 -2.98278 1.13909 -1.31686 0.78553 2.86616 2.91485 -1.26594 0.81468 0.78668 2.88908 -1.31348 1.06115 3.12357 -1.08233 -1.07083 0.99159 3.06888 -3.12179 -1.05938 1.01791 3.10937 -1.10626 1.04735 0.98329 3.05084 -1.07873 -1.06278 1.00478 -3.12480 1.15759 -3.05676 -0.98084 -3.03508 -0.96625 1.10967 -0.98475 1.08407 -3.12319 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -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 0.00000 -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 0.00000 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 0.00000 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 0.00001 0.00004 -0.00002 -0.00005 -0.00000 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00003 -0.00003 -0.00001 -0.00002 0.00002 0.00005 0.00000 0.00000 -0.00004 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00005 0.00001 0.00024 0.00024 0.00026 0.00022 0.00022 0.00024 0.00023 0.00024 0.00026 0.00013 0.00014 0.00012 0.00016 0.00018 0.00015 0.00012 0.00013 0.00011 -0.00006 -0.00007 -0.00005 -0.00008 -0.00009 -0.00007 -0.00004 -0.00006 -0.00004 0.00015 0.00015 0.00018 0.00015 0.00016 0.00019 0.00013 0.00013 0.00017 0.00036 0.00036 0.00034 0.00040 0.00040 0.00038 0.00033 0.00033 0.00031 0.00020 0.00021 0.00022 0.00019 0.00020 0.00021 0.00015 0.00016 0.00017 -0.00010 -0.00011 -0.00008 -0.00010 -0.00011 -0.00009 -0.00007 -0.00007 -0.00005 0.00001 0.00004 -0.00002 -0.00005 -0.00000 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00003 -0.00003 -0.00001 -0.00002 0.00002 0.00005 0.00000 0.00000 -0.00004 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00005 0.00001 0.00024 0.00024 0.00026 0.00022 0.00022 0.00024 0.00023 0.00024 0.00026 0.00013 0.00014 0.00012 0.00016 0.00018 0.00015 0.00012 0.00013 0.00011 -0.00006 -0.00007 -0.00005 -0.00008 -0.00009 -0.00007 -0.00004 -0.00006 -0.00004 0.00015 0.00015 0.00018 0.00015 0.00016 0.00019 0.00013 0.00013 0.00017 0.00036 0.00036 0.00034 0.00040 0.00040 0.00038 0.00033 0.00033 0.00031 0.00020 0.00021 0.00022 0.00019 0.00020 0.00021 0.00015 0.00016 0.00017 -0.00010 -0.00011 -0.00008 -0.00010 -0.00011 -0.00009 -0.00007 -0.00007 -0.00005 2.83504 2.83390 2.83059 3.08973 2.07891 2.86869 2.07616 2.07135 2.07629 2.87311 2.07142 2.08146 2.86750 2.07644 2.07754 2.07217 2.07694 2.07583 2.07773 2.07716 2.07687 2.07418 2.32001 2.32667 2.31988 1.89124 1.89842 1.92147 1.94690 1.86715 1.93811 1.87992 2.03201 1.85168 1.90498 1.87703 1.91210 1.86007 1.84596 2.03954 1.85599 1.92360 1.92834 1.85430 1.88533 2.01826 1.87085 1.90737 1.92141 1.96666 1.88163 1.95279 1.87207 1.89675 1.89077 1.88366 1.97320 1.96412 1.87202 1.87189 1.89405 1.96639 1.88852 1.94721 1.87375 1.89623 1.88882 1.88830 1.85555 1.88117 1.95464 1.94062 1.93930 -1.13691 3.00122 0.86900 0.98253 -1.16252 2.98845 3.10979 0.96474 -1.16748 -3.04514 -1.07475 1.07911 1.14873 3.11912 -1.01021 -0.97393 0.99646 -3.13286 1.13689 -0.86573 -3.02703 -3.06123 1.21933 -0.94197 -0.98021 -2.98283 1.13905 -1.31671 0.78569 2.86634 2.91500 -1.26578 0.81487 0.78681 2.88921 -1.31332 1.06151 3.12393 -1.08198 -1.07043 0.99199 3.06925 -3.12147 -1.05905 1.01822 3.10957 -1.10605 1.04757 0.98348 3.05104 -1.07852 -1.06262 1.00494 -3.12463 1.15749 -3.05687 -0.98093 -3.03518 -0.96636 1.10958 -0.98482 1.08400 -3.12324 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001099 0.000214 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.500089e-09 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 1 1 1 1 2 2 2 4 4 4 7 7 7 10 10 10 14 14 14 18 18 18 22 22 22 2 4 7 22 3 10 26 5 6 14 8 9 18 11 12 13 15 16 17 19 20 21 23 24 25 1.5002 1.4996 1.4979 1.635 1.1001 1.518 1.0987 1.0961 1.0987 1.5204 1.0961 1.1015 1.5174 1.0988 1.0994 1.0965 1.0991 1.0985 1.0995 1.0992 1.099 1.0976 1.2277 1.2312 1.2276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 4 4 7 1 1 1 3 3 10 1 1 1 5 5 6 1 1 1 8 8 9 2 2 2 11 11 12 4 4 4 15 15 16 7 7 7 19 19 20 1 1 1 23 23 24 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 4 7 22 7 22 22 3 10 26 10 26 26 5 6 14 6 14 14 8 9 18 9 18 18 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 23 24 25 24 25 25 108.36 108.773 110.0927 111.5492 106.9793 111.0437 107.7131 116.4263 106.095 109.1463 107.5434 109.5549 106.5741 105.7678 116.8571 106.3389 110.214 110.4855 106.2438 108.0226 115.6382 107.1906 109.2836 110.0888 112.6803 107.8093 111.8878 107.2624 108.675 108.3339 107.9266 113.0553 112.5364 107.2584 107.2513 108.5207 112.6657 108.2046 111.5661 107.3586 108.6473 108.2209 108.1911 106.3151 107.781 111.9924 111.1923 111.1133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 4 4 4 7 7 7 22 22 22 2 2 2 7 7 7 22 22 22 2 2 2 4 4 4 22 22 22 2 2 2 4 4 4 7 7 7 1 1 1 3 3 3 26 26 26 1 1 1 5 5 5 6 6 6 1 1 1 8 8 8 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 22 22 22 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 3 10 26 3 10 26 3 10 26 5 6 14 5 6 14 5 6 14 8 9 18 8 9 18 8 9 18 23 24 25 23 24 25 23 24 25 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 -65.1541 171.9435 49.7751 56.2823 -66.6202 171.2114 178.1643 55.2619 -66.9066 -174.4811 -61.5871 61.8217 65.8081 178.7021 -57.8891 -55.8089 57.0851 -179.5061 65.1424 -49.5987 -173.4331 -175.3911 69.8678 -53.9666 -56.1594 -170.9004 65.2651 -75.4505 45.0078 164.2187 167.0088 -72.5329 46.678 45.0737 165.532 -75.2571 60.7995 178.9674 -62.0127 -61.354 56.8139 175.8337 -178.8657 -60.6978 58.3221 178.1539 -63.3841 60.0087 56.3384 174.8005 -61.8067 -60.8926 57.5694 -179.0378 66.3252 -175.1397 -56.1981 -173.8972 -55.3621 63.5796 -56.4223 62.1128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 202 A 202 326 210 33 33 429.7787098356 26 26 26 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0222949479 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.500229 0.000000 2.113109 1.100115 0.000000 1.499613 2.432451 2.682189 0.000000 2.094768 3.365915 3.682106 1.096105 0.000000 2.086031 2.620861 3.044540 1.098731 1.756773 0.000000 1.497891 2.437363 2.613038 2.478430 2.725123 3.394018 0.000000 2.088968 2.664615 2.989043 3.395106 3.662662 4.163851 1.096149 0.000000 2.116085 2.564249 2.255129 2.783252 3.224387 3.740983 1.101464 1.768741 0.000000 2.565571 1.518021 2.147114 3.836396 4.634462 3.998370 3.064875 2.696379 3.273306 0.000000 2.883162 2.190456 2.529690 4.272112 4.956763 4.671492 2.810651 2.156507 2.945007 1.098806 0.000000 3.474568 2.129294 2.427224 4.558358 5.470757 4.598920 4.008483 3.686931 4.003651 1.099384 1.770020 0.000000 2.878980 2.178963 3.075368 4.179049 4.843904 4.184647 3.542746 3.066793 4.024194 1.096545 1.783647 1.780299 0.000000 2.573022 3.018871 2.665147 1.520383 2.159780 2.165184 3.043191 4.059409 2.769210 4.487673 4.816869 4.997516 5.114921 0.000000 3.480233 3.993058 3.689388 2.132649 2.442360 2.477435 4.014921 5.065538 3.800761 5.495590 5.888868 5.974923 6.052636 1.099071 0.000000 2.916584 2.782441 2.169559 2.196888 3.094508 2.533343 3.489645 4.360507 3.025745 4.208448 4.623951 4.487165 4.956893 1.098479 1.769459 0.000000 2.885030 3.458666 2.959380 2.191306 2.546978 3.097179 2.775389 3.817122 2.274440 4.772822 4.854502 5.338164 5.486081 1.099489 1.770192 1.784046 0.000000 2.552071 3.834692 4.013448 2.981677 2.637471 3.978343 1.517394 2.145370 2.159595 4.513678 4.218143 5.501999 4.826170 3.542176 4.249462 4.319966 3.069458 0.000000 2.907880 4.212273 4.247459 2.760277 2.236757 3.794371 2.190010 3.080570 2.513446 5.168253 5.000617 6.087671 5.551815 3.043023 3.536071 3.980234 2.491499 1.099183 0.000000 3.466635 4.570605 4.623989 4.002737 3.704572 5.030130 2.133621 2.423450 2.482582 5.044940 4.523918 5.998274 5.417374 4.348181 5.072808 5.053433 3.668230 1.099029 1.771131 0.000000 2.816281 4.218175 4.642269 3.294006 2.738999 4.114595 2.175232 2.526656 3.083796 4.782564 4.565880 5.845860 4.847331 4.202396 4.815335 5.024727 3.931352 1.097612 1.784510 1.779605 0.000000 1.635040 2.570877 3.523728 2.520763 2.635459 2.635345 2.583775 2.714295 3.530817 3.053019 3.456864 4.045746 2.733365 3.952691 4.649515 4.378811 4.352619 3.157415 3.682159 4.084575 2.803913 0.000000 2.331077 2.989883 3.942040 3.565177 3.681704 3.800368 2.746962 2.375015 3.739591 2.867256 3.004554 3.916413 2.353857 4.869791 5.681772 5.222544 5.097498 3.363694 4.172789 4.044445 2.936127 1.227696 0.000000 2.306584 2.694210 3.736058 2.878673 3.189874 2.497014 3.590827 3.728760 4.383761 3.160679 3.885323 3.938970 2.664462 4.293451 4.882137 4.536091 4.939030 4.311281 4.707340 5.272412 3.996653 1.231231 2.038453 0.000000 2.325160 3.591479 4.410071 2.667389 2.262115 2.853369 2.996735 3.320429 3.999118 4.239728 4.539680 5.245192 3.948861 4.131493 4.623743 4.809386 4.465391 2.958694 3.305746 3.938306 2.314591 1.227631 2.025830 2.027790 0.000000 2.090842 1.098658 1.773681 2.526860 3.513370 2.236514 3.363668 3.672793 3.534951 2.151252 3.087396 2.458452 2.503126 3.179101 3.954250 2.834032 3.907365 4.617891 4.858317 5.469493 4.885000 2.793023 3.443042 2.432129 3.771386 0.000000 C6H18BN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.8819 AuxInfo=1/0/N:2;4;7;10;14;18;22;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;23;24;25;26/rA:26nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1328,.0236,.2858;-1.2678,-.7953,-.2545;-.909,-1.3093,-1.1586;.9539,-.9098,.7293;1.7215,-.291,1.2081;.5124,-1.5254,1.5251;.3445,.9532,-.7874;-.4832,1.6441,-.9849;.5019,.3632,-1.7041;-2.546,-.045,-.5824;-2.3995,.7255,-1.3519;-3.2691,-.7709,-.9811;-2.9835,.4251,.3064;1.5809,-1.7912,-.3392;2.3741,-2.3858,.1353;.8683,-2.4969,-.7873;2.0486,-1.2079,-1.1454;1.594,1.749,-.4588;2.4854,1.1143,-.3555;1.7832,2.448,-1.2855;1.47,2.3326,.4625;-.6185,.8535,1.6081;-1.3112,1.7963,1.2359;-1.2549,.0589,2.3007;.3861,1.2454,2.1948;-1.4763,-1.5637,.5026; 2.1628400 1.6171105 1.3093646 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -318.771200262149 -318.771200262 1 3.145365204040e+02 -1.593332862099e+03 5.302687265454e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145631626 LenY= 3145587085 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 7728 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=449465796. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.89D-15 1.23D-09 XBig12= 3.21D+01 1.02D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.89D-15 1.23D-09 XBig12= 1.01D+00 1.18D-01. 78 vectors produced by pass 2 Test12= 6.89D-15 1.23D-09 XBig12= 1.55D-02 1.25D-02. 78 vectors produced by pass 3 Test12= 6.89D-15 1.23D-09 XBig12= 1.09D-04 1.44D-03. 78 vectors produced by pass 4 Test12= 6.89D-15 1.23D-09 XBig12= 5.19D-07 8.44D-05. 78 vectors produced by pass 5 Test12= 6.89D-15 1.23D-09 XBig12= 2.29D-09 6.59D-06. 35 vectors produced by pass 6 Test12= 6.89D-15 1.23D-09 XBig12= 9.36D-12 3.27D-07. 3 vectors produced by pass 7 Test12= 6.89D-15 1.23D-09 XBig12= 3.98D-14 1.91D-08. 1 vectors produced by pass 8 Test12= 6.89D-15 1.23D-09 XBig12= 1.47D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 507 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.820 0.735 114.217 0.906 -1.647 109.226 94.305 0.675 92.924 0.921 -1.589 91.097 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) PT2201.900S 2026-01-16T15:38:35.000 -14.51454 -10.33818 -10.33755 -10.33694 -10.29865 -10.29560 -10.29417 -6.80369 -1.06191 -0.87033 -0.86604 -0.82044 -0.74447 -0.72519 -0.67251 -0.62513 -0.58755 -0.57355 -0.54802 -0.53067 -0.50885 -0.50244 -0.47995 -0.47359 -0.46700 -0.46048 -0.45138 -0.43856 -0.43048 -0.42001 -0.39613 -0.36345 -0.35879 0.12795 0.15074 0.16000 0.16405 0.17810 0.18518 0.18920 0.19952 0.21126 0.21477 0.21903 0.22880 0.23240 0.24185 0.25087 0.25867 0.26214 0.27368 0.28061 0.29202 0.30577 0.31199 0.32723 0.33451 0.34393 0.41512 0.44406 0.46595 0.48967 0.49503 0.51202 0.52501 0.53187 0.55199 0.56265 0.58602 0.59671 0.62223 0.65548 0.66356 0.67873 0.70838 0.71547 0.73340 0.73733 0.74102 0.75046 0.75183 0.76067 0.76366 0.76846 0.77671 0.78178 0.78773 0.79579 0.80254 0.80344 0.80605 0.81847 0.82802 0.83902 0.84337 0.84911 0.86360 0.92476 0.94558 0.98679 1.00188 1.07752 1.08344 1.12024 1.13451 1.16344 1.22051 1.24530 1.26674 1.28682 1.31027 1.33851 1.40196 1.40854 1.43501 1.46399 1.46826 1.49840 1.54879 1.58055 1.58857 1.60219 1.62604 1.63650 1.64153 1.65338 1.68910 1.72961 1.77097 1.79213 1.82175 1.84008 1.84445 1.85407 1.86228 1.86440 1.87124 1.88716 1.88808 1.90150 1.90984 1.91786 1.93786 1.94117 1.95781 1.97510 1.97994 1.98601 2.00849 2.01339 2.03951 2.05905 2.06703 2.08753 2.09809 2.10129 2.11498 2.15327 2.16287 2.21157 2.22628 2.27271 2.29018 2.29805 2.35509 2.37280 2.39267 2.44406 2.46890 2.47531 2.50362 2.52271 2.52509 2.56835 2.58146 2.58905 2.62069 2.63635 2.64586 2.66755 2.68560 2.69261 2.73113 2.76652 2.77528 2.81405 2.82010 2.92958 2.93488 2.97490 3.01261 3.02413 3.04297 3.04869 3.05872 3.06134 3.11216 3.12636 3.15700 3.20767 3.26279 3.28373 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N C H C H H C H H C H H H C H H H C H H H B H H H H -0.360089 0.034899 0.057827 0.037078 0.066108 0.066963 0.035544 0.063976 0.054846 -0.053704 0.052612 0.053526 0.066428 -0.064077 0.061105 0.060850 0.056198 -0.058722 0.053264 0.057465 0.062544 -0.095042 -0.125520 -0.124586 -0.119074 0.059583 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 7 10 14 18 22 N C C C C C C B -0.360089 0.152309 0.170149 0.154366 0.118861 0.114075 0.114551 -0.464223 0.00000 8.00301409e-01 -1.29990681e+00 -2.13038154e+00 1.18819787e+02 7.34738787e-01 1.14216984e+02 9.06049461e-01 -1.64716704e+00 1.09226255e+02 -9.6464 -0.0009 -0.0004 -0.0002 10.9302 14.4072 91.5031 110.2283 121.7924 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 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 91.4359 110.2199 121.7911 216.9028 224.0657 242.3783 267.3895 294.5539 339.5491 347.6023 374.7065 389.9037 450.2564 481.5169 534.8442 664.4683 788.8181 802.2588 809.9545 875.9736 879.8588 888.4097 970.9934 983.5558 1049.3051 1081.4306 1087.8850 1097.9121 1126.5298 1137.9723 1177.1746 1192.4989 1199.5253 1204.8057 1213.5438 1226.8074 1325.1956 1336.0687 1368.5441 1381.0618 1384.4775 1396.7529 1416.1137 1425.4751 1433.8806 1459.8881 1462.5198 1464.8034 1473.9807 1475.7897 1480.3077 1481.8232 1487.5211 1500.0541 2411.3543 2459.2399 2471.6430 3069.7307 3071.9456 3074.7180 3083.7565 3087.9217 3113.3281 3150.8893 3160.7189 3164.9267 3165.6180 3168.8291 3174.2005 3184.3278 3187.1188 3194.5344 1.8488 1.5062 1.9125 1.1764 1.6028 1.4807 1.3748 1.3860 1.8429 1.9558 2.1591 2.4729 2.4589 2.6421 2.5807 2.7524 1.3133 1.2735 1.1637 1.7619 1.4695 1.4967 1.4149 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