Gaussian 16 GINC-BERON05 GRUFOR coments ES64L-G16RevC.02 16-Jan-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 25 25 32 33 197 (5D, 7F) def2SVP 69 69 69 69 69 69 69 69 69 69 69 69 69 69 C1[X(C6H17BN)] C1[X(C6H17BN)] C1[X(C6H17BN)] C1[X(C6H17BN)] C1[X(C6H17BN)] C1[X(C6H17BN)] C1[X(C6H17BN)] C1[X(C6H17BN)] C1[X(C6H17BN)] C1[X(C6H17BN)] C1[X(C6H17BN)] C1[X(C6H17BN)] C1[X(C6H17BN)] C1[X(C6H17BN)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) gfprint gfinput 96.8819 0 2 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/rA:25nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0/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;-.5252,-1.289,.8727; /NFS_R1/Quicomp/gaussian/g16_C02/g16 Output=B1.log chk=B1.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 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 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 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 -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 1 1 1 1 2 2 2 4 4 4 7 7 7 10 10 10 14 14 14 18 18 18 22 22 2 4 7 22 3 10 25 5 6 14 8 9 18 11 12 13 15 16 17 19 20 21 23 24 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 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 23 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 4 7 22 7 22 22 3 10 25 10 25 25 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 24 109.4712 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 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 4 4 7 7 1 1 1 3 3 3 25 25 25 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 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 10 10 10 10 10 10 10 10 10 14 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 205 A 197 A 319 205 429.8354440537 25 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 13 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00167 0.00245 0.00275 0.00377 0.00573 0.01003 0.02271 0.03446 0.03796 0.04180 0.04755 0.04854 0.04934 0.05085 0.05237 0.05255 0.05688 0.05728 0.05745 0.05912 0.06526 0.07024 0.08886 0.08991 0.09123 0.12505 0.12646 0.12750 0.14270 0.15538 0.15805 0.15880 0.15957 0.16000 0.16008 0.16039 0.16107 0.16136 0.16357 0.16513 0.18826 0.25281 0.25493 0.26152 0.27054 0.27234 0.27578 0.29149 0.30589 0.30906 0.35478 0.36864 0.37118 0.37186 0.37197 0.37219 0.37227 0.37227 0.37230 0.37230 0.37238 0.37281 0.37350 0.37460 0.37627 0.39040 0.42306 0.46556 -6.01259979e-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 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 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 2.84518 2.84085 2.83349 3.03172 2.07972 2.86734 2.07594 2.07364 2.07553 2.87321 2.07156 2.08084 2.86670 2.07647 2.07721 2.07487 2.07685 2.07593 2.07726 2.07691 2.07666 2.07780 2.30089 2.30609 1.89058 1.90373 1.92596 1.94647 1.86633 1.93032 1.88405 2.02088 1.84679 1.90973 1.87962 1.91726 1.85316 1.84588 2.03862 1.85636 1.93173 1.92740 1.85282 1.88639 2.00656 1.87274 1.90895 1.93049 1.96546 1.88506 1.94697 1.87339 1.89847 1.89171 1.88203 1.97255 1.96593 1.87166 1.87266 1.89406 1.96759 1.89406 1.93423 1.87686 1.89608 1.89284 1.97505 1.93758 2.11665 -1.07833 3.05809 0.93009 1.04338 -1.10339 3.05180 -3.11594 1.02048 -1.10752 -3.00634 -1.03854 1.11341 1.18166 -3.13373 -0.98177 -0.93063 1.03716 -3.09406 1.16234 -0.84224 -3.00799 -3.03343 1.24518 -0.92057 -0.95889 -2.96347 1.15397 -1.46082 0.98764 2.76975 -1.06497 0.64724 3.09570 1.13611 -3.08152 -1.00437 -0.99709 1.06847 -3.13757 -3.05707 -0.99151 1.08564 3.11399 -1.10355 1.05101 0.99121 3.05686 -1.07177 -1.05976 1.00589 -3.12274 1.20828 -2.99784 -0.92121 -2.99298 -0.91592 1.16071 -0.93400 1.14306 -3.06350 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 -0.00000 -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 0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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 0.00001 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 0.00004 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 -0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00004 -0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00003 -0.00001 -0.00000 0.00001 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00001 0.00001 0.00003 0.00003 0.00008 0.00005 0.00009 0.00009 0.00002 0.00006 0.00006 0.00004 0.00008 0.00008 -0.00034 -0.00031 -0.00035 -0.00031 -0.00028 -0.00032 -0.00030 -0.00027 -0.00031 0.00020 0.00017 0.00019 0.00018 0.00015 0.00016 0.00017 0.00013 0.00015 -0.00007 0.00013 -0.00008 0.00012 -0.00006 0.00014 -0.00003 -0.00002 -0.00003 0.00002 0.00003 0.00002 -0.00002 -0.00002 -0.00002 -0.00031 -0.00032 -0.00031 -0.00032 -0.00032 -0.00032 -0.00034 -0.00035 -0.00034 0.00012 0.00010 0.00011 0.00010 0.00008 0.00009 0.00013 0.00011 0.00012 -0.00004 -0.00005 -0.00003 -0.00000 0.00001 0.00003 -0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00002 0.00001 -0.00000 -0.00003 0.00006 -0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00002 -0.00000 0.00001 0.00001 0.00005 -0.00000 -0.00003 -0.00003 -0.00001 -0.00003 0.00004 -0.00000 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00003 -0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00011 0.00001 -0.00000 -0.00000 0.00009 0.00008 0.00008 0.00003 0.00002 0.00002 0.00012 0.00012 0.00014 0.00007 0.00007 0.00009 0.00008 0.00008 0.00010 0.00006 0.00006 0.00005 0.00011 0.00011 0.00010 0.00012 0.00011 0.00011 -0.00005 -0.00025 -0.00004 -0.00024 -0.00009 -0.00029 0.00000 -0.00003 0.00000 -0.00003 -0.00005 -0.00002 -0.00001 -0.00004 -0.00001 -0.00005 -0.00005 -0.00006 -0.00004 -0.00005 -0.00005 -0.00001 -0.00001 -0.00002 0.00012 0.00011 0.00009 0.00013 0.00012 0.00011 0.00009 0.00008 0.00006 -0.00001 -0.00003 0.00001 -0.00001 -0.00000 0.00003 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00000 0.00003 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00005 -0.00001 -0.00003 -0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00005 0.00003 -0.00004 -0.00005 -0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00001 0.00000 0.00002 -0.00005 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00006 0.00009 0.00009 0.00011 0.00014 0.00014 0.00007 0.00010 0.00010 -0.00022 -0.00019 -0.00021 -0.00024 -0.00021 -0.00023 -0.00022 -0.00019 -0.00021 0.00027 0.00023 0.00024 0.00029 0.00025 0.00027 0.00028 0.00024 0.00026 -0.00012 -0.00012 -0.00012 -0.00012 -0.00015 -0.00016 -0.00003 -0.00005 -0.00002 -0.00001 -0.00003 -0.00000 -0.00004 -0.00006 -0.00003 -0.00036 -0.00037 -0.00037 -0.00036 -0.00037 -0.00037 -0.00035 -0.00036 -0.00036 0.00024 0.00020 0.00020 0.00023 0.00020 0.00019 0.00022 0.00019 0.00018 2.84518 2.84082 2.83350 3.03171 2.07972 2.86737 2.07594 2.07364 2.07553 2.87323 2.07156 2.08084 2.86673 2.07647 2.07721 2.07487 2.07685 2.07593 2.07726 2.07691 2.07666 2.07780 2.30089 2.30610 1.89057 1.90372 1.92597 1.94652 1.86631 1.93028 1.88404 2.02089 1.84677 1.90971 1.87965 1.91727 1.85316 1.84590 2.03862 1.85637 1.93172 1.92737 1.85282 1.88640 2.00661 1.87278 1.90890 1.93045 1.96543 1.88502 1.94699 1.87340 1.89846 1.89174 1.88200 1.97252 1.96596 1.87168 1.87268 1.89407 1.96761 1.89401 1.93424 1.87686 1.89610 1.89285 1.97507 1.93760 2.11663 -1.07827 3.05818 0.93018 1.04349 -1.10325 3.05194 -3.11587 1.02058 -1.10742 -3.00656 -1.03874 1.11320 1.18142 -3.13394 -0.98200 -0.93085 1.03697 -3.09427 1.16260 -0.84201 -3.00775 -3.03314 1.24543 -0.92031 -0.95861 -2.96322 1.15423 -1.46094 0.98752 2.76963 -1.06509 0.64708 3.09555 1.13608 -3.08158 -1.00440 -0.99709 1.06844 -3.13757 -3.05711 -0.99157 1.08560 3.11363 -1.10392 1.05064 0.99086 3.05649 -1.07214 -1.06011 1.00553 -3.12310 1.20852 -2.99763 -0.92101 -2.99275 -0.91572 1.16090 -0.93378 1.14325 -3.06331 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001052 0.000248 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.247128e-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 1 1 1 1 2 2 2 4 4 4 7 7 7 10 10 10 14 14 14 18 18 18 22 22 2 4 7 22 3 10 25 5 6 14 8 9 18 11 12 13 15 16 17 19 20 21 23 24 1.5056 1.5033 1.4994 1.6043 1.1005 1.5173 1.0985 1.0973 1.0983 1.5204 1.0962 1.1011 1.517 1.0988 1.0992 1.098 1.099 1.0985 1.0992 1.0991 1.0989 1.0995 1.2176 1.2203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 23 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 4 7 22 7 22 22 3 10 25 10 25 25 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 24 108.322 109.0759 110.3493 111.5244 106.9327 110.5991 107.948 115.7881 105.8133 109.4196 107.6941 109.851 106.1781 105.7611 116.8044 106.3616 110.6799 110.432 106.159 108.0823 114.9673 107.3002 109.3745 110.609 112.6124 108.0058 111.553 107.3374 108.7743 108.3869 107.8325 113.0188 112.6398 107.2381 107.2957 108.5218 112.7347 108.5216 110.8233 107.5364 108.6375 108.4515 113.1622 111.0152 121.2751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 4 7 7 1 1 1 3 3 3 25 25 25 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 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 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 25 3 10 25 3 10 25 5 6 14 5 6 14 5 6 14 8 9 18 8 9 18 8 9 18 23 24 23 24 23 24 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 -61.7837 175.2155 53.2903 59.781 -63.2198 174.855 -178.53 58.4692 -63.456 -172.2506 -59.5042 63.7939 67.7039 -179.5497 -56.2515 -53.3214 59.425 -177.2769 66.597 -48.2566 -172.3452 -173.8027 71.3436 -52.7449 -54.9405 -169.7941 66.1174 -83.6988 56.5878 158.695 -61.0183 37.084 177.3707 65.0942 -176.5583 -57.5464 -57.1288 61.2187 -179.7694 -175.1569 -56.8094 62.2025 178.4183 -63.2286 60.2182 56.7923 175.1454 -61.4078 -60.7196 57.6335 -178.9197 69.2295 -171.7634 -52.7815 -171.4854 -52.4782 66.5037 -53.5144 65.4928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0206371901 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 96.8819 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4.771185 4.803787 5.393366 5.455465 1.099237 1.770455 1.783898 0.000000 2.543570 3.836822 4.038361 2.960001 2.630742 3.967755 1.516993 2.146232 2.165572 4.487833 4.226791 5.506865 4.717977 3.486785 4.201735 4.259184 2.998941 0.000000 2.920058 4.217658 4.249723 2.763700 2.286581 3.812448 2.190402 3.079815 2.504614 5.143026 4.980841 6.090063 5.473254 2.976810 3.485060 3.901803 2.384643 1.099053 0.000000 3.461491 4.584741 4.687094 4.000143 3.710899 5.030473 2.137291 2.411292 2.517156 5.008592 4.517244 6.010977 5.271295 4.331630 5.063737 5.028575 3.646916 1.098920 1.772957 0.000000 2.769375 4.192658 4.637123 3.209264 2.642333 4.045356 2.167051 2.537319 3.082130 4.764437 4.624818 5.838072 4.744426 4.097359 4.706337 4.927273 3.821429 1.099526 1.785850 1.783659 0.000000 1.604317 2.553547 3.504297 2.497728 2.591419 2.640138 2.552402 2.675663 3.497451 3.065573 3.539310 4.024514 2.712766 3.925991 4.625207 4.361733 4.314408 3.128390 3.691680 4.031779 2.745739 0.000000 2.364951 3.113579 4.071589 3.560470 3.601000 3.829023 2.744518 2.384048 3.756886 3.056988 3.284631 4.078376 2.470598 4.876193 5.670498 5.273538 5.081713 3.286063 4.123880 3.931783 2.806154 1.217577 0.000000 2.338210 2.846268 3.850907 2.815613 3.019033 2.446120 3.614451 3.788306 4.428856 3.423367 4.179697 4.159088 2.959317 4.272291 4.817022 4.585212 4.911474 4.244849 4.648273 5.206410 3.847728 1.220330 2.124722 0.000000 2.091663 1.098538 1.775636 2.556884 3.520477 2.242046 3.372811 3.674720 3.556735 2.154325 3.087805 2.439548 2.527348 3.261608 4.026345 2.941658 3.993702 4.615667 4.879571 5.478249 4.831221 2.746242 3.519372 2.543531 0.000000 C6H17BN(2) 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 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/rA:25nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.141,.0184,.3282;-1.2725,-.796,-.2405;-.9024,-1.3077,-1.1418;.9702,-.919,.7108;1.7114,-.3123,1.2461;.5394,-1.6059,1.4516;.3088,1.0155,-.6972;-.5239,1.7166,-.8269;.4428,.4858,-1.6532;-2.5347,-.0255,-.5802;-2.3816,.6996,-1.3915;-3.2907,-.746,-.9232;-2.9326,.5033,.2959;1.628,-1.6989,-.4166;2.4303,-2.3098,.0202;.9366,-2.3847,-.9249;2.0887,-1.0451,-1.1707;1.5637,1.7863,-.3334;2.4646,1.1568,-.336;1.7131,2.5812,-1.0774;1.463,2.2517,.6576;-.6085,.7615,1.671;-1.1894,1.8106,1.4604;-1.0249,-.0395,2.4922;-1.4958,-1.5647,.5119; 2.2389540 1.6425039 1.3262394 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/rA:25nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6821,.586,-.0409;-.1669,-.8271,-.1089;.9313,-.7853,-.1655;-.1446,1.2253,1.209;-.6492,2.1957,1.2974;-.5114,.609,2.0408;-.245,1.3266,-1.2692;-.7714,.8602,-2.1101;.831,1.143,-1.4142;-.6995,-1.6695,-1.2531;-.385,-1.2935,-2.2365;-.2929,-2.685,-1.1452;-1.7955,-1.7312,-1.2324;1.3638,1.3943,1.2986;1.5902,1.8973,2.2492;1.9039,.4378,1.2997;1.7678,2.0226,.4921;-.5358,2.8154,-1.2568;.08,3.3623,-.529;-.3121,3.2231,-2.2525;-1.5955,3.0048,-1.0332;-2.2816,.5914,.0822;-2.845,.4925,-.9927;-2.6482,-.0533,1.0513;-.4344,-1.2897,.8509; 0.000000 1.505606 0.000000 2.121143 1.100541 0.000000 1.503314 2.439227 2.662683 0.000000 2.093640 3.368629 3.677652 1.097326 0.000000 2.088839 2.608094 2.982224 1.098323 1.757684 0.000000 1.499418 2.447595 2.657447 2.482389 2.739820 3.397425 0.000000 2.089220 2.686517 3.064103 3.397516 3.661948 4.166669 1.096220 0.000000 2.117941 2.565375 2.299527 2.800026 3.263785 3.744957 1.101135 1.769779 0.000000 2.560637 1.517330 2.150325 3.840524 4.631108 4.009515 3.030355 2.671918 3.206008 0.000000 2.905452 2.189021 2.505945 4.274833 4.973265 4.683050 2.796448 2.191817 2.844570 1.098819 0.000000 3.474276 2.131119 2.463154 4.566744 5.469454 4.587896 4.013767 3.705232 3.998649 1.099210 1.770743 0.000000 2.833560 2.175290 3.077099 4.174595 4.809872 4.223641 3.428662 2.921470 3.897842 1.097976 1.785929 1.781911 0.000000 2.575486 3.042850 2.661167 1.520436 2.166619 2.164248 3.030941 4.057575 2.776062 4.489426 4.772825 5.035654 5.114311 0.000000 3.482423 4.008807 3.669023 2.131435 2.451506 2.473875 4.009132 5.065236 3.816545 5.498211 5.848447 6.005463 6.062237 1.099023 0.000000 2.916576 2.805784 2.142160 2.196530 3.099790 2.532241 3.465136 4.354635 3.002312 4.211245 4.554240 4.533775 4.980120 1.098533 1.769233 0.000000 2.889559 3.496423 3.002756 2.192430 2.553488 3.097009 2.763715 3.817124 2.298988 4.771185 4.803787 5.393366 5.455465 1.099237 1.770455 1.783898 0.000000 2.543570 3.836822 4.038361 2.960001 2.630742 3.967755 1.516993 2.146232 2.165572 4.487833 4.226791 5.506865 4.717977 3.486785 4.201735 4.259184 2.998941 0.000000 2.920058 4.217658 4.249723 2.763700 2.286581 3.812448 2.190402 3.079815 2.504614 5.143026 4.980841 6.090063 5.473254 2.976810 3.485060 3.901803 2.384643 1.099053 0.000000 3.461491 4.584741 4.687094 4.000143 3.710899 5.030473 2.137291 2.411292 2.517156 5.008592 4.517244 6.010977 5.271295 4.331630 5.063737 5.028575 3.646916 1.098920 1.772957 0.000000 2.769375 4.192658 4.637123 3.209264 2.642333 4.045356 2.167051 2.537319 3.082130 4.764437 4.624818 5.838072 4.744426 4.097359 4.706337 4.927273 3.821429 1.099526 1.785850 1.783659 0.000000 1.604317 2.553547 3.504297 2.497728 2.591419 2.640138 2.552402 2.675663 3.497451 3.065573 3.539310 4.024514 2.712766 3.925991 4.625207 4.361733 4.314408 3.128390 3.691680 4.031779 2.745739 0.000000 2.364951 3.113579 4.071589 3.560470 3.601000 3.829023 2.744518 2.384048 3.756886 3.056988 3.284631 4.078376 2.470598 4.876193 5.670498 5.273538 5.081713 3.286063 4.123880 3.931783 2.806154 1.217577 0.000000 2.338210 2.846268 3.850907 2.815613 3.019033 2.446120 3.614451 3.788306 4.428856 3.423367 4.179697 4.159088 2.959317 4.272291 4.817022 4.585212 4.911474 4.244849 4.648273 5.206410 3.847728 1.220330 2.124722 0.000000 2.091663 1.098538 1.775636 2.556884 3.520477 2.242046 3.372811 3.674720 3.556735 2.154325 3.087805 2.439548 2.527348 3.261608 4.026345 2.941658 3.993702 4.615667 4.879571 5.478249 4.831221 2.746242 3.519372 2.543531 0.000000 C6H17BN(2) 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 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/rA:25nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.141,.0184,.3282;-1.2725,-.796,-.2405;-.9024,-1.3077,-1.1418;.9702,-.919,.7108;1.7114,-.3123,1.2461;.5394,-1.6059,1.4516;.3088,1.0155,-.6972;-.5239,1.7166,-.8269;.4428,.4858,-1.6532;-2.5347,-.0255,-.5802;-2.3816,.6996,-1.3915;-3.2907,-.746,-.9232;-2.9326,.5033,.2959;1.628,-1.6989,-.4166;2.4303,-2.3098,.0202;.9366,-2.3847,-.9249;2.0887,-1.0451,-1.1707;1.5637,1.7863,-.3334;2.4646,1.1568,-.336;1.7131,2.5812,-1.0774;1.463,2.2517,.6576;-.6085,.7615,1.671;-1.1894,1.8106,1.4604;-1.0249,-.0395,2.4922;-1.4958,-1.5647,.5119; 2.2389540 1.6425039 1.3262394 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= 205 205 205 205 205 MxSgAt= 25 MxSgA2= 25. 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= 205 205 205 205 205 MxSgAt= 25 MxSgA2= 25. 1 0.7524 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 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 14 13 1 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 1 11 1 1 1 -0.01881 0.03571 0.00210 0.01911 0.00033 0.00008 0.00420 -0.00005 -0.00020 0.01607 0.00019 -0.00016 -0.00039 0.00341 -0.00005 0.00006 -0.00002 0.03308 0.00043 -0.00040 -0.00070 0.24407 -0.00154 -0.00132 0.00047 -6.07915 40.14580 9.38607 21.47798 1.49380 0.34421 4.72580 -0.23580 -0.87669 18.06799 0.86270 -0.71877 -1.73603 3.83365 -0.20700 0.28695 -0.08209 37.18823 1.92385 -1.78430 -3.12604 350.08611 -6.89120 -5.90375 2.09745 -2.16919 14.32502 3.34918 7.66388 0.53302 0.12282 1.68628 -0.08414 -0.31283 6.44711 0.30783 -0.25648 -0.61946 1.36794 -0.07386 0.10239 -0.02929 13.26968 0.68648 -0.63668 -1.11545 124.91943 -2.45895 -2.10661 0.74842 -2.02779 13.39120 3.13086 7.16428 0.49828 0.11482 1.57636 -0.07866 -0.29243 6.02683 0.28777 -0.23976 -0.57908 1.27877 -0.06905 0.09572 -0.02738 12.40466 0.64173 -0.59518 -1.04273 116.77616 -2.29866 -1.96928 0.69963 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 -0.006453 -0.002660 -0.002008 -0.004221 0.006836 -0.003858 -0.006433 -0.004123 -0.002311 -0.004180 -0.001462 0.001643 0.002557 -0.001457 0.000149 -0.001036 -0.000731 -0.021274 0.003838 -0.004174 0.002875 0.206477 0.018940 -0.000740 -0.003463 -0.007278 0.003198 0.000688 0.011604 -0.000909 0.009535 -0.006796 -0.005055 -0.002241 -0.000399 -0.001975 -0.000916 -0.006237 0.001000 0.000750 0.001504 -0.000294 -0.024374 -0.004650 0.000367 -0.016045 -0.066727 0.008157 -0.007212 0.006832 0.013731 -0.000538 0.001320 -0.007383 -0.005927 -0.005676 0.013229 0.009177 0.004553 0.004579 0.003436 -0.000727 0.003680 0.000456 -0.000900 -0.000468 0.001025 0.045648 0.000812 0.003807 0.013170 -0.139750 -0.027097 0.007952 -0.003369 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 0.004405 0.011652 0.000112 -0.008468 -0.009079 -0.005030 -0.000083 0.000611 0.000154 0.003144 0.000551 0.002621 0.000632 -0.003163 -0.001914 -0.000969 -0.001166 0.000979 -0.002197 0.001309 0.012887 0.229664 -0.014983 0.029461 0.005087 0.007611 0.010800 0.000156 -0.003554 -0.004325 -0.000076 -0.002958 0.001589 -0.001811 0.006230 0.002608 0.002557 0.011453 -0.002920 -0.000874 -0.000516 -0.001989 -0.017491 -0.005178 -0.003224 -0.023883 0.157991 0.024961 -0.005410 0.000000 0.004522 0.013862 0.004792 0.007891 0.004802 0.000508 0.001565 -0.001847 0.002183 0.010781 0.000840 0.001874 0.003612 0.004422 0.001229 0.002338 0.002012 0.009592 0.000158 -0.005432 -0.008285 0.083289 -0.010389 -0.024340 0.002682 0.7403 -0.6641 -0.1044 0.585 0.7129 -0.3867 0.3313 0.2253 0.9163 -0.0115 -0.0061 0.0176 -0.443 -0.236 0.679 -0.158 -0.084 0.242 -0.148 -0.079 0.226 1 N 14 -0.3485 -0.4552 0.8194 0.7904 -0.6125 -0.004 0.5037 0.6462 0.5733 -0.0128 -0.0117 0.0246 -1.722 -1.576 3.298 -0.614 -0.562 1.177 -0.574 -0.526 1.1 2 C 13 0.0143 0.7297 -0.6836 0.9996 -0.0271 -0.008 0.0243 0.6832 0.7298 -0.0038 -0.002 0.0058 -2.027 -1.074 3.1 -0.723 -0.383 1.106 -0.676 -0.358 1.034 3 H 1 0.1695 -0.2752 0.9463 0.9099 0.4126 -0.043 -0.3786 0.8684 0.3203 -0.0103 -0.0079 0.0182 -1.384 -1.059 2.443 -0.494 -0.378 0.872 -0.462 -0.353 0.815 4 C 13 -0.1468 -0.6222 0.769 0.6006 0.5616 0.5691 0.7859 -0.5454 -0.2912 -0.009 -0.0058 0.0147 -4.795 -3.069 7.864 -1.711 -1.095 2.806 -1.599 -1.024 2.623 5 H 1 -0.3845 -0.1569 0.9097 0.8672 0.2762 0.4142 -0.3163 0.9482 0.0299 -0.0057 -0.0055 0.0112 -3.058 -2.933 5.991 -1.091 -1.046 2.138 -1.02 -0.978 1.998 6 H 1 -0.6356 0.7571 -0.1512 0.7584 0.6489 0.0615 -0.1447 0.0756 0.9866 -0.007 -0.0067 0.0138 -0.944 -0.905 1.85 -0.337 -0.323 0.66 -0.315 -0.302 0.617 7 C 13 -0.4822 0.8617 0.1581 0.8692 0.4931 -0.0362 0.1091 -0.12 0.9868 -0.0057 -0.0038 0.0096 -3.06 -2.05 5.11 -1.092 -0.732 1.823 -1.021 -0.684 1.705 8 H 1 -0.636 0.6955 -0.3344 0.7421 0.67 -0.0177 -0.2117 0.2594 0.9423 -0.0034 -0.0021 0.0056 -1.831 -1.136 2.967 -0.653 -0.405 1.059 -0.611 -0.379 0.99 9 H 1 -0.3878 -0.643 0.6604 0.8612 -0.5082 0.0109 0.3287 0.5729 0.7508 -0.0096 -0.006 0.0155 -1.285 -0.799 2.084 -0.459 -0.285 0.744 -0.429 -0.267 0.695 10 C 13 0.8895 -0.3063 -0.3391 0.228 0.9406 -0.2517 0.3961 0.1465 0.9065 -0.0026 -0.0021 0.0047 -1.412 -1.102 2.514 -0.504 -0.393 0.897 -0.471 -0.368 0.839 11 H 1 -0.1639 0.815 -0.5558 -0.658 0.3294 0.6771 0.7349 0.4767 0.4823 -0.0027 -0.0023 0.005 -1.452 -1.227 2.679 -0.518 -0.438 0.956 -0.484 -0.409 0.894 12 H 1 -0.5548 -0.5504 0.6238 -0.4886 0.8225 0.2912 0.6734 0.1432 0.7253 -0.0097 -0.0053 0.015 -5.172 -2.846 8.018 -1.845 -1.015 2.861 -1.725 -0.949 2.674 13 H 1 0.2327 0.744 -0.6264 0.8663 0.1342 0.4811 -0.442 0.6546 0.6133 -0.0037 -0.0036 0.0073 -0.498 -0.479 0.977 -0.178 -0.171 0.349 -0.166 -0.16 0.326 14 C 13 -0.3842 -0.6518 0.6539 0.7038 0.2516 0.6644 -0.5975 0.7155 0.3621 -0.0016 -0.0014 0.003 -0.859 -0.726 1.585 -0.307 -0.259 0.566 -0.287 -0.242 0.529 15 H 1 -0.1372 -0.572 0.8087 0.9603 0.1234 0.2502 -0.2429 0.8109 0.5324 -0.002 -0.0013 0.0033 -1.085 -0.691 1.776 -0.387 -0.247 0.634 -0.362 -0.23 0.592 16 H 1 0.7463 -0.2225 0.6273 0.4789 0.834 -0.2739 -0.4623 0.5048 0.729 -0.0021 -0.0016 0.0037 -1.096 -0.867 1.963 -0.391 -0.309 0.7 -0.366 -0.289 0.655 17 H 1 -0.6731 0.6967 -0.2481 0.7023 0.7073 0.0809 -0.2319 0.1198 0.9653 -0.0287 -0.0223 0.051 -3.856 -2.993 6.849 -1.376 -1.068 2.444 -1.286 -0.998 2.285 18 C 13 0.3624 0.8905 0.2753 0.4767 -0.4309 0.7662 0.8009 -0.1464 -0.5807 -0.0055 -0.0025 0.008 -2.932 -1.333 4.265 -1.046 -0.476 1.522 -0.978 -0.445 1.423 19 H 1 0.8829 0.1991 0.4252 -0.3942 0.8063 0.441 -0.255 -0.557 0.7904 -0.0054 -0.0032 0.0087 -2.898 -1.731 4.629 -1.034 -0.618 1.652 -0.967 -0.577 1.544 20 H 1 -0.5697 0.7991 -0.1919 0.5348 0.5378 0.6517 -0.624 -0.2687 0.7338 -0.0232 -0.0133 0.0365 -12.402 -7.079 19.481 -4.425 -2.526 6.951 -4.137 -2.361 6.498 21 H 1 -0.5273 0.4431 0.725 -0.1982 0.7656 -0.612 0.8262 0.4664 0.3159 -0.2038 -0.1928 0.3965 -34.885 -33.005 67.89 -12.448 -11.777 24.225 -11.636 -11.009 22.646 22 B 11 -0.3797 0.0835 0.9213 0.4839 0.8667 0.1209 0.7884 -0.4918 0.3695 -0.0383 -0.0017 0.04 -20.449 -0.885 21.334 -7.297 -0.316 7.612 -6.821 -0.295 7.116 23 H 1 -0.5459 0.7675 0.3362 0.6477 0.132 0.7503 0.5315 0.6274 -0.5692 -0.0388 -0.001 0.0398 -20.717 -0.534 21.251 -7.392 -0.191 7.583 -6.91 -0.178 7.089 24 H 1 7.83531009e-01 -1.45561087e+00 -2.07042400e+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 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 -0.008785682 0.002098275 0.004056320 -0.018814215 -0.013447082 -0.035093975 0.018119255 -0.002098898 0.000640031 0.040372359 -0.003989817 -0.005835968 -0.010211799 0.014972140 0.001282756 -0.011125755 -0.009506126 0.014039454 -0.020095587 0.033120855 0.002693034 -0.006056491 -0.010300192 -0.011588011 0.016837766 -0.004969908 -0.006450268 0.016342094 0.004850547 0.021660120 0.011128247 -0.000305806 -0.017483344 0.000455858 -0.020096749 0.001705235 -0.014412708 -0.000252237 -0.005097158 -0.027929675 0.003555368 0.009004908 0.007740932 0.010462409 0.014869607 0.011893614 -0.014209537 0.004548122 0.012741776 0.009103319 -0.010099566 0.018280136 -0.023414668 -0.006390913 0.011610142 0.015927553 0.008202574 -0.001922864 0.008366082 -0.017866862 -0.019896933 0.001904365 0.007630285 -0.001445653 0.000304510 0.002492593 -0.012056306 0.008539788 -0.017792313 -0.006394387 -0.006031017 0.022172948 -0.006374124 -0.004583173 0.018700392 0.040372359 0.013814286 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) 0.7526 0.7529 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 0.7530 open 1 1 1 -318.102339997650 -318.102340615937 -0.000000618287 -318.102340653024 -0.000000037087 -318.102340653730 -0.000000000706 -318.102340653998 -0.000000000268 -318.102340654015 -0.000000000017 -318.102340654018 -0.000000000003 -318.102340654018 -0.000000000000 -318.102340654 8 0.7530 3.139485949639e+02 -1.568518027497e+03 5.184252215933e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145635988 LenY= 3145593522 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. 0.7530 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) 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 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 14 13 1 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 1 11 1 1 1 -0.02892 0.04154 0.00202 0.03493 0.00014 -0.00007 0.00256 -0.00014 -0.00025 0.01535 -0.00003 0.00004 -0.00009 0.00587 -0.00004 0.00020 -0.00000 0.01420 -0.00003 0.00021 0.00027 0.18087 -0.00523 -0.00579 0.00007 -9.34463 46.70070 9.04423 39.27329 0.63829 -0.30297 2.87472 -0.63678 -1.09520 17.25999 -0.13841 0.19984 -0.41620 6.59561 -0.19784 0.91480 -0.00113 15.96298 -0.13593 0.94446 1.21791 259.43758 -23.36473 -25.88907 0.31127 -3.33439 16.66397 3.22721 14.01369 0.22776 -0.10811 1.02577 -0.22722 -0.39080 6.15879 -0.04939 0.07131 -0.14851 2.35348 -0.07060 0.32642 -0.00040 5.69599 -0.04850 0.33701 0.43458 92.57378 -8.33712 -9.23787 0.11107 -3.11703 15.57768 3.01683 13.10016 0.21291 -0.10106 0.95890 -0.21241 -0.36532 5.75731 -0.04617 0.06666 -0.13883 2.20006 -0.06599 0.30514 -0.00038 5.32468 -0.04534 0.31504 0.40625 86.53906 -7.79364 -8.63567 0.10383 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 0.000752 -0.001168 -0.001999 -0.008924 0.006858 -0.004744 -0.005597 -0.004064 -0.002258 -0.003536 -0.001286 0.000865 0.004816 -0.001316 0.000206 -0.000923 -0.000270 -0.008387 0.002398 -0.001859 -0.000985 0.295250 0.010409 0.003194 -0.003805 -0.003794 0.000246 -0.000657 0.017472 -0.001138 0.010622 -0.006013 -0.004195 -0.002676 -0.006173 -0.002404 -0.001180 -0.006618 0.000159 0.000738 0.000853 -0.000838 -0.008536 -0.003122 -0.000531 -0.003904 -0.159541 0.022295 -0.004896 0.006344 0.003043 0.000922 0.002656 -0.008547 -0.005719 -0.005879 0.011610 0.008258 0.004934 0.009710 0.003690 0.000315 0.001802 0.001156 -0.000944 0.000070 0.001108 0.016923 0.000724 0.002390 0.004889 -0.135709 -0.032704 0.001702 -0.002539 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 0.004174 0.012870 0.000140 -0.005063 -0.009933 -0.003652 -0.000592 0.000253 0.000212 0.000569 0.000015 0.001734 0.000922 -0.004138 -0.002205 -0.000874 -0.001057 0.000773 -0.000587 0.001507 0.008996 0.154436 -0.016676 0.025303 0.004696 0.010515 0.013486 0.000133 -0.002576 -0.003855 -0.000764 -0.001897 0.000829 -0.001419 0.003072 0.003001 0.002457 0.007825 -0.004503 -0.000899 -0.000577 -0.002327 -0.010558 -0.004709 -0.002633 -0.011273 0.195309 0.019185 -0.000753 0.000686 -0.003591 0.015314 0.004669 0.013523 0.008192 0.002051 -0.002124 -0.004566 0.000874 0.007630 -0.000407 0.001996 0.003754 0.005414 0.001321 0.002490 0.001573 0.006259 -0.000250 -0.002903 -0.005828 0.055071 -0.006046 -0.029330 0.003785 0.6257 -0.5451 -0.5579 0.4008 0.8383 -0.3696 0.6692 0.0077 0.7431 -0.0123 -2.0E-4 0.0125 -0.473 -0.008 0.481 -0.169 -0.003 0.172 -0.158 -0.003 0.16 1 N 14 -0.1011 -0.6669 0.7383 0.8354 -0.4598 -0.301 0.5402 0.5863 0.6036 -0.0148 -0.0131 0.0279 -1.98 -1.759 3.74 -0.707 -0.628 1.334 -0.661 -0.587 1.247 2 C 13 -0.0193 0.8169 -0.5765 0.9995 0.002 -0.0306 0.0238 0.5768 0.8165 -0.004 -0.002 0.006 -2.11 -1.068 3.179 -0.753 -0.381 1.134 -0.704 -0.356 1.06 3 H 1 0.0848 -0.3784 0.9218 0.982 0.1883 -0.013 -0.1687 0.9063 0.3876 -0.0143 -0.0099 0.0242 -1.924 -1.323 3.247 -0.686 -0.472 1.159 -0.642 -0.441 1.083 4 C 13 -0.2109 -0.6837 0.6986 0.6389 0.4445 0.6279 0.7398 -0.5787 -0.343 -0.0126 -0.0038 0.0164 -6.708 -2.05 8.758 -2.394 -0.732 3.125 -2.238 -0.684 2.921 5 H 1 0.3997 -0.0249 0.9163 0.8898 0.2509 -0.3813 -0.2204 0.9677 0.1224 -0.0063 -0.0054 0.0117 -3.344 -2.906 6.25 -1.193 -1.037 2.23 -1.115 -0.969 2.085 6 H 1 0.5947 0.7895 0.1518 0.7974 -0.6033 0.0138 -0.1025 -0.1129 0.9883 -0.0069 -0.0052 0.012 -0.922 -0.695 1.617 -0.329 -0.248 0.577 -0.307 -0.232 0.539 7 C 13 -0.2758 0.9095 0.311 0.9599 0.2778 0.0387 0.0512 -0.3092 0.9496 -0.0058 -0.004 0.0098 -3.112 -2.111 5.223 -1.11 -0.753 1.864 -1.038 -0.704 1.742 8 H 1 -0.5667 0.802 -0.1889 0.8038 0.5885 0.0871 -0.181 0.1025 0.9781 -0.003 -0.0023 0.0053 -1.618 -1.204 2.822 -0.577 -0.43 1.007 -0.54 -0.402 0.941 9 H 1 0.1149 0.9155 -0.3857 0.9772 -0.174 -0.1219 0.1787 0.3628 0.9145 -0.0093 -0.004 0.0133 -1.25 -0.54 1.79 -0.446 -0.193 0.639 -0.417 -0.18 0.597 10 C 13 0.7989 -0.4507 -0.3983 0.4268 0.8914 -0.1526 0.4238 -0.0481 0.9045 -0.0028 -0.0023 0.0051 -1.489 -1.242 2.731 -0.531 -0.443 0.974 -0.497 -0.414 0.911 11 H 1 -0.0196 0.8295 -0.5582 0.7539 -0.3545 -0.5532 0.6567 0.4317 0.6184 -0.0026 -0.0018 0.0043 -1.368 -0.936 2.304 -0.488 -0.334 0.822 -0.456 -0.312 0.768 12 H 1 0.2228 0.8491 -0.4789 0.6291 -0.5005 -0.5948 0.7447 0.1688 0.6457 -0.0085 -0.0033 0.0118 -4.531 -1.769 6.3 -1.617 -0.631 2.248 -1.512 -0.59 2.102 13 H 1 0.4703 0.8001 -0.3723 0.7334 -0.1197 0.6691 -0.4908 0.5877 0.6432 -0.0048 -0.0047 0.0095 -0.643 -0.637 1.28 -0.229 -0.227 0.457 -0.214 -0.213 0.427 14 C 13 0.5346 0.6965 -0.4786 0.5845 0.1043 0.8047 -0.6104 0.7099 0.3513 -0.0019 -0.0014 0.0033 -0.993 -0.761 1.754 -0.354 -0.271 0.626 -0.331 -0.254 0.585 15 H 1 -0.1364 -0.6649 0.7344 0.9605 0.0926 0.2623 -0.2424 0.7412 0.626 -0.0021 -0.0012 0.0032 -1.108 -0.622 1.73 -0.395 -0.222 0.617 -0.37 -0.207 0.577 16 H 1 0.7347 -0.2031 0.6473 0.4025 0.8985 -0.175 -0.5461 0.3891 0.7419 -0.002 -0.0016 0.0036 -1.082 -0.863 1.945 -0.386 -0.308 0.694 -0.361 -0.288 0.649 17 H 1 0.7645 -0.5293 0.3681 0.5594 0.8284 0.0292 -0.3203 0.1836 0.9293 -0.014 -0.0078 0.0218 -1.879 -1.046 2.925 -0.671 -0.373 1.044 -0.627 -0.349 0.976 18 C 13 0.4867 0.6781 0.5507 -0.4175 0.7343 -0.5352 0.7673 -0.0306 -0.6405 -0.0037 -0.0026 0.0064 -1.999 -1.391 3.389 -0.713 -0.496 1.209 -0.667 -0.464 1.131 19 H 1 0.9179 -0.105 0.3827 -0.101 0.8708 0.4812 -0.3837 -0.4803 0.7887 -0.0031 -0.0023 0.0054 -1.67 -1.232 2.902 -0.596 -0.44 1.036 -0.557 -0.411 0.968 20 H 1 0.7507 -0.5943 0.2885 0.285 0.6853 0.6702 -0.596 -0.4209 0.6838 -0.0124 -0.0059 0.0183 -6.637 -3.128 9.765 -2.368 -1.116 3.484 -2.214 -1.043 3.257 21 H 1 -0.4373 0.4714 0.7659 -0.047 0.8385 -0.5429 0.8981 0.2734 0.3445 -0.2133 -0.2039 0.4172 -36.524 -34.903 71.427 -13.033 -12.454 25.487 -12.183 -11.642 23.825 22 B 11 -0.3571 -0.0049 0.9341 0.7004 0.6602 0.2712 -0.618 0.7511 -0.2323 -0.04 0.0021 0.0379 -21.346 1.131 20.215 -7.617 0.404 7.213 -7.12 0.377 6.743 23 H 1 -0.4273 0.7423 0.5162 0.7545 -0.0218 0.6559 0.4981 0.6697 -0.5508 -0.0399 0.0018 0.038 -21.265 0.965 20.3 -7.588 0.345 7.243 -7.093 0.322 6.771 24 H 1 PT6915.200S 2026-01-16T15:37:35.000 -14.52019 -10.34067 -10.33971 -10.33963 -10.29982 -10.29640 -10.29571 -6.81768 -1.06609 -0.87290 -0.86771 -0.82298 -0.74588 -0.72736 -0.67604 -0.62749 -0.58881 -0.57439 -0.55069 -0.52913 -0.50917 -0.50083 -0.48132 -0.47505 -0.46831 -0.46107 -0.45247 -0.44004 -0.43247 -0.42302 -0.40355 -0.38100 -0.20489 0.12866 0.15203 0.15952 0.16598 0.17968 0.18907 0.19059 0.19975 0.21004 0.21640 0.22242 0.23027 0.23500 0.24208 0.25297 0.26116 0.26680 0.27167 0.28017 0.29353 0.30418 0.31374 0.32521 0.33550 0.39171 0.43805 0.47298 0.48147 0.49074 0.51432 0.52158 0.53245 0.54999 0.57038 0.58662 0.59986 0.61907 0.64944 0.65934 0.67900 0.70136 0.72267 0.73176 0.73824 0.74770 0.75128 0.75395 0.76017 0.76242 0.76541 0.77321 0.78000 0.78672 0.78910 0.79901 0.80368 0.80724 0.82035 0.82445 0.83328 0.83744 0.88800 0.90856 0.92803 0.96932 0.99714 1.01958 1.07837 1.09547 1.12215 1.16749 1.21896 1.22864 1.24879 1.28273 1.30320 1.32562 1.39444 1.40463 1.42648 1.44629 1.45990 1.46702 1.52136 1.54610 1.59588 1.60745 1.63129 1.63719 1.65907 1.69802 1.75588 1.77797 1.80150 1.82399 1.83778 1.84317 1.84788 1.85231 1.86379 1.86939 1.87277 1.87921 1.90258 1.90735 1.92297 1.93307 1.93835 1.94171 1.96148 1.97448 1.98655 1.99664 2.01715 2.02074 2.04484 2.06257 2.07761 2.09096 2.09372 2.11522 2.14797 2.15374 2.16769 2.25759 2.26232 2.28810 2.33907 2.36864 2.38687 2.44073 2.46315 2.47498 2.49674 2.51384 2.52029 2.55573 2.57962 2.62480 2.62781 2.63590 2.65607 2.66524 2.69477 2.74130 2.75723 2.76675 2.81024 2.82213 2.91937 2.93513 2.97284 3.00747 3.01759 3.03906 3.04617 3.05627 3.05895 3.10666 3.12126 3.15213 3.20294 3.25421 3.27572 -14.52073 -10.34015 -10.33966 -10.33921 -10.29973 -10.29612 -10.29550 -6.81069 -1.06510 -0.87193 -0.86723 -0.82226 -0.74494 -0.72595 -0.67250 -0.62352 -0.58661 -0.57269 -0.54942 -0.52425 -0.50771 -0.49418 -0.47914 -0.47323 -0.46720 -0.45941 -0.45093 -0.43941 -0.43210 -0.42265 -0.39952 -0.37326 0.04946 0.12892 0.15416 0.16010 0.16930 0.17968 0.18978 0.19127 0.20028 0.21024 0.21855 0.22444 0.23047 0.23680 0.24455 0.25569 0.26620 0.26738 0.27407 0.28513 0.29918 0.30571 0.31480 0.32705 0.33717 0.39680 0.44197 0.47727 0.48779 0.49907 0.52474 0.52764 0.54135 0.55111 0.57209 0.58717 0.60513 0.62069 0.64991 0.66016 0.67963 0.70225 0.72499 0.73231 0.74018 0.74827 0.75275 0.75718 0.76212 0.76273 0.76776 0.77451 0.77954 0.78716 0.78956 0.80036 0.80561 0.80856 0.82074 0.82553 0.83631 0.83877 0.89865 0.91028 0.92955 0.97424 0.99872 1.02215 1.08353 1.09923 1.12379 1.17016 1.22777 1.23772 1.25576 1.29130 1.30619 1.32687 1.39990 1.40681 1.43128 1.44863 1.46258 1.47422 1.52664 1.55572 1.60503 1.61082 1.63168 1.63767 1.66342 1.70125 1.75974 1.77891 1.80232 1.82570 1.84039 1.84399 1.85007 1.85368 1.86687 1.87042 1.87455 1.88234 1.90297 1.90849 1.92412 1.93459 1.93934 1.94594 1.96349 1.97536 1.98971 1.99830 2.01891 2.02461 2.04626 2.06289 2.08051 2.09239 2.09536 2.11572 2.14920 2.15675 2.17007 2.25913 2.26519 2.28848 2.33992 2.36930 2.38832 2.44129 2.46350 2.47538 2.49708 2.51412 2.52055 2.55648 2.58007 2.62661 2.62938 2.63912 2.65674 2.66998 2.70011 2.74444 2.75796 2.76740 2.81098 2.82408 2.92030 2.93575 2.97358 3.00792 3.01806 3.03956 3.04647 3.05677 3.05936 3.10703 3.12192 3.15268 3.20361 3.25431 3.27610 2-A. 6.66773464e-01 -1.27123028e+00 -2.34518265e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6948 -3.2311 -5.9609 6.9889 -51.9648 -53.9176 -65.1273 1.6618 3.6354 -6.4301 5.0384 3.0857 -8.1241 1.6618 3.6354 -6.4301 7.6056 -15.3304 -46.3467 5.6747 -8.8480 -10.9079 7.8903 -12.9573 -13.8156 0.2166 -740.2958 -519.5943 -418.7501 7.4755 21.3521 8.6370 -32.8263 21.2966 -38.2680 -206.8632 -191.5122 -153.3644 -9.4565 7.3336 5.4055 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -318.1023407 0.752956 0. 0.750006 5.41E-9 5.619E-6 -8.5096938,4.4299781,4.0797157,0.5094746,2.2278549,-0.099926 C01 [X(C6H17B1N1)] 2.7322759 -0.1332467 -0.2782238 0.000020629 0.000001536 0.000009951 0.000000489 0.000009905 0.000002953 0.000003680 0.000000868 -0.000004732 -0.000019125 -0.000010885 -0.000010937 0.000001716 -0.000002058 0.000003137 0.000002214 -0.000002320 0.000003405 -0.000010400 -0.000013230 0.000004896 -0.000004842 0.000005601 -0.000002728 0.000000649 0.000005251 -0.000000471 -0.000004542 -0.000006566 -0.000002652 0.000001823 0.000004702 -0.000005058 0.000007569 0.000000634 0.000000493 0.000001901 0.000001282 -0.000004396 0.000009043 0.000003290 0.000003731 -0.000003034 0.000000578 0.000001841 -0.000000936 -0.000002148 -0.000001018 0.000000096 0.000001375 -0.000001212 -0.000002612 0.000008368 -0.000001787 0.000000824 0.000003953 0.000002024 0.000000072 -0.000000163 -0.000001511 -0.000002683 -0.000001332 0.000003461 0.000007858 0.000004090 0.000000346 -0.000005023 -0.000003892 -0.000000904 -0.000004413 -0.000007497 0.000001075 -0.000000954 -0.000001343 0.000000093 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/rA:25nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6821,.586,-.0409;-.1669,-.8271,-.1089;.9313,-.7853,-.1655;-.1446,1.2253,1.209;-.6492,2.1957,1.2974;-.5114,.609,2.0408;-.245,1.3266,-1.2692;-.7714,.8602,-2.1101;.831,1.143,-1.4142;-.6995,-1.6695,-1.2531;-.385,-1.2935,-2.2365;-.2929,-2.685,-1.1452;-1.7955,-1.7312,-1.2324;1.3638,1.3943,1.2986;1.5902,1.8973,2.2492;1.9039,.4378,1.2997;1.7678,2.0226,.4921;-.5358,2.8154,-1.2568;.08,3.3623,-.529;-.3121,3.2231,-2.2525;-1.5955,3.0048,-1.0332;-2.2816,.5914,.0822;-2.845,.4925,-.9927;-2.6482,-.0533,1.0513;-.4344,-1.2897,.8509; Gaussian 16 GINC-BERON05 GRUFOR coments ES64L-G16RevC.02 69 C1[X(C6H17BN)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/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 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/rA:25nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6821,.586,-.0409;-.1669,-.8271,-.1089;.9313,-.7853,-.1655;-.1446,1.2253,1.209;-.6492,2.1957,1.2974;-.5114,.609,2.0408;-.245,1.3266,-1.2692;-.7714,.8602,-2.1101;.831,1.143,-1.4142;-.6995,-1.6695,-1.2531;-.385,-1.2935,-2.2365;-.2929,-2.685,-1.1452;-1.7955,-1.7312,-1.2324;1.3638,1.3943,1.2986;1.5902,1.8973,2.2492;1.9039,.4378,1.2997;1.7678,2.0226,.4921;-.5358,2.8154,-1.2568;.08,3.3623,-.529;-.3121,3.2231,-2.2525;-1.5955,3.0048,-1.0332;-2.2816,.5914,.0822;-2.845,.4925,-.9927;-2.6482,-.0533,1.0513;-.4344,-1.2897,.8509; 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 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 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 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 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 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Structure from the checkpoint file: "B1.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 1 1 1 1 2 2 2 4 4 4 7 7 7 10 10 10 14 14 14 18 18 18 22 22 2 4 7 22 3 10 25 5 6 14 8 9 18 11 12 13 15 16 17 19 20 21 23 24 1.5056 1.5033 1.4994 1.6043 1.1005 1.5173 1.0985 1.0973 1.0983 1.5204 1.0962 1.1011 1.517 1.0988 1.0992 1.098 1.099 1.0985 1.0992 1.0991 1.0989 1.0995 1.2176 1.2203 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 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 23 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 4 7 22 7 22 22 3 10 25 10 25 25 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 24 108.322 109.0759 110.3493 111.5244 106.9327 110.5991 107.948 115.7881 105.8133 109.4196 107.6941 109.851 106.1781 105.7611 116.8044 106.3616 110.6799 110.432 106.159 108.0823 114.9673 107.3002 109.3745 110.609 112.6124 108.0058 111.553 107.3374 108.7743 108.3869 107.8325 113.0188 112.6398 107.2381 107.2957 108.5218 112.7347 108.5216 110.8233 107.5364 108.6375 108.4515 113.1622 111.0152 121.2751 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 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 4 4 7 7 1 1 1 3 3 3 25 25 25 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 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 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 25 3 10 25 3 10 25 5 6 14 5 6 14 5 6 14 8 9 18 8 9 18 8 9 18 23 24 23 24 23 24 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 -61.7837 175.2155 53.2903 59.781 -63.2198 174.855 -178.53 58.4692 -63.456 -172.2506 -59.5042 63.7939 67.7039 -179.5497 -56.2515 -53.3214 59.425 -177.2769 66.597 -48.2566 -172.3452 -173.8027 71.3436 -52.7449 -54.9405 -169.7941 66.1174 -83.6988 56.5878 158.695 -61.0183 37.084 177.3707 65.0942 -176.5583 -57.5464 -57.1288 61.2187 -179.7694 -175.1569 -56.8094 62.2025 178.4183 -63.2286 60.2182 56.7923 175.1454 -61.4078 -60.7196 57.6335 -178.9197 69.2295 -171.7634 -52.7815 -171.4854 -52.4782 66.5037 -53.5144 65.4928 -175.5253 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. 0.00115 0.00160 0.00237 0.00261 0.00434 0.00563 0.00852 0.01966 0.03789 0.03790 0.03818 0.03918 0.03965 0.04226 0.04244 0.04335 0.04440 0.04520 0.04534 0.04563 0.05359 0.05845 0.06115 0.07586 0.07686 0.07975 0.09595 0.11427 0.11651 0.11844 0.12094 0.12236 0.12296 0.13163 0.14029 0.14171 0.14417 0.15881 0.16046 0.16149 0.17946 0.18665 0.19409 0.22436 0.22763 0.25515 0.25969 0.26210 0.29176 0.30050 0.30628 0.33474 0.33988 0.34329 0.34530 0.34692 0.34716 0.34754 0.34793 0.34867 0.34894 0.34905 0.34920 0.34995 0.35132 0.35309 0.36385 0.37766 0.38017 Angle between quadratic step and forces= 76.74 degrees. 1 2 0.00032908 0.00000009 0.00000008 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 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 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 2.84518 2.84085 2.83349 3.03172 2.07972 2.86734 2.07594 2.07364 2.07553 2.87321 2.07156 2.08084 2.86670 2.07647 2.07721 2.07487 2.07685 2.07593 2.07726 2.07691 2.07666 2.07780 2.30089 2.30609 1.89058 1.90373 1.92596 1.94647 1.86633 1.93032 1.88405 2.02088 1.84679 1.90973 1.87962 1.91726 1.85316 1.84588 2.03862 1.85636 1.93173 1.92740 1.85282 1.88639 2.00656 1.87274 1.90895 1.93049 1.96546 1.88506 1.94697 1.87339 1.89847 1.89171 1.88203 1.97255 1.96593 1.87166 1.87266 1.89406 1.96759 1.89406 1.93423 1.87686 1.89608 1.89284 1.97505 1.93758 2.11665 -1.07833 3.05809 0.93009 1.04338 -1.10339 3.05180 -3.11594 1.02048 -1.10752 -3.00634 -1.03854 1.11341 1.18166 -3.13373 -0.98177 -0.93063 1.03716 -3.09406 1.16234 -0.84224 -3.00799 -3.03343 1.24518 -0.92057 -0.95889 -2.96347 1.15397 -1.46082 0.98764 2.76975 -1.06497 0.64724 3.09570 1.13611 -3.08152 -1.00437 -0.99709 1.06847 -3.13757 -3.05707 -0.99151 1.08564 3.11399 -1.10355 1.05101 0.99121 3.05686 -1.07177 -1.05976 1.00589 -3.12274 1.20828 -2.99784 -0.92121 -2.99298 -0.91592 1.16071 -0.93400 1.14306 -3.06350 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 -0.00000 -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 0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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 0.00001 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 -0.00004 -0.00007 -0.00000 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00004 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 0.00001 -0.00000 0.00000 0.00007 -0.00002 -0.00006 -0.00000 0.00002 -0.00000 -0.00005 0.00003 0.00001 0.00003 0.00004 0.00001 -0.00000 -0.00002 -0.00005 0.00000 0.00002 0.00007 0.00003 -0.00006 -0.00007 -0.00003 -0.00005 0.00003 0.00001 -0.00001 0.00005 -0.00003 -0.00004 0.00002 0.00002 0.00002 0.00001 0.00002 -0.00006 0.00001 -0.00000 0.00003 0.00001 0.00003 0.00003 -0.00010 0.00005 0.00010 0.00008 0.00014 0.00020 0.00018 0.00007 0.00012 0.00010 -0.00029 -0.00026 -0.00029 -0.00034 -0.00031 -0.00034 -0.00029 -0.00027 -0.00029 0.00038 0.00033 0.00035 0.00044 0.00039 0.00041 0.00042 0.00037 0.00039 0.00001 -0.00008 0.00001 -0.00008 -0.00003 -0.00012 -0.00002 -0.00005 -0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00002 -0.00047 -0.00048 -0.00049 -0.00049 -0.00050 -0.00051 -0.00045 -0.00046 -0.00047 0.00023 0.00020 0.00017 0.00024 0.00020 0.00018 0.00020 0.00017 0.00015 -0.00004 -0.00007 -0.00000 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00004 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 0.00001 -0.00000 0.00000 0.00007 -0.00002 -0.00006 -0.00000 0.00002 -0.00000 -0.00005 0.00003 0.00001 0.00003 0.00004 0.00001 -0.00000 -0.00002 -0.00005 0.00000 0.00002 0.00007 0.00003 -0.00006 -0.00007 -0.00003 -0.00005 0.00003 0.00001 -0.00001 0.00005 -0.00003 -0.00004 0.00002 0.00002 0.00002 0.00001 0.00002 -0.00006 0.00001 -0.00000 0.00003 0.00001 0.00003 0.00003 -0.00010 0.00005 0.00010 0.00008 0.00014 0.00020 0.00018 0.00007 0.00012 0.00010 -0.00029 -0.00026 -0.00029 -0.00034 -0.00031 -0.00034 -0.00029 -0.00027 -0.00029 0.00038 0.00033 0.00035 0.00044 0.00039 0.00041 0.00042 0.00037 0.00039 0.00001 -0.00008 0.00001 -0.00008 -0.00003 -0.00012 -0.00002 -0.00005 -0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00002 -0.00047 -0.00048 -0.00049 -0.00049 -0.00050 -0.00051 -0.00045 -0.00046 -0.00047 0.00023 0.00020 0.00017 0.00024 0.00020 0.00018 0.00020 0.00017 0.00015 2.84515 2.84079 2.83349 3.03174 2.07973 2.86736 2.07594 2.07364 2.07554 2.87325 2.07156 2.08085 2.86673 2.07648 2.07721 2.07487 2.07685 2.07593 2.07726 2.07692 2.07667 2.07781 2.30091 2.30611 1.89059 1.90373 1.92596 1.94654 1.86631 1.93026 1.88405 2.02090 1.84679 1.90968 1.87965 1.91727 1.85318 1.84592 2.03863 1.85636 1.93171 1.92736 1.85283 1.88641 2.00663 1.87277 1.90889 1.93043 1.96543 1.88501 1.94700 1.87341 1.89846 1.89176 1.88201 1.97251 1.96595 1.87168 1.87268 1.89407 1.96761 1.89400 1.93424 1.87686 1.89611 1.89285 1.97508 1.93761 2.11655 -1.07828 3.05819 0.93017 1.04352 -1.10320 3.05197 -3.11587 1.02060 -1.10742 -3.00663 -1.03881 1.11313 1.18132 -3.13405 -0.98211 -0.93093 1.03690 -3.09436 1.16271 -0.84191 -3.00764 -3.03299 1.24557 -0.92016 -0.95848 -2.96310 1.15435 -1.46081 0.98756 2.76976 -1.06505 0.64721 3.09558 1.13609 -3.08157 -1.00438 -0.99707 1.06845 -3.13754 -3.05706 -0.99154 1.08565 3.11352 -1.10403 1.05052 0.99072 3.05636 -1.07228 -1.06021 1.00543 -3.12321 1.20851 -2.99764 -0.92104 -2.99275 -0.91571 1.16089 -0.93380 1.14323 -3.06335 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001423 0.000329 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.027827e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 2 2 4 4 4 7 7 7 10 10 10 14 14 14 18 18 18 22 22 2 4 7 22 3 10 25 5 6 14 8 9 18 11 12 13 15 16 17 19 20 21 23 24 1.5056 1.5033 1.4994 1.6043 1.1005 1.5173 1.0985 1.0973 1.0983 1.5204 1.0962 1.1011 1.517 1.0988 1.0992 1.098 1.099 1.0985 1.0992 1.0991 1.0989 1.0995 1.2176 1.2203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 23 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 4 7 22 7 22 22 3 10 25 10 25 25 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 24 108.322 109.0759 110.3493 111.5244 106.9327 110.5991 107.948 115.7881 105.8133 109.4196 107.6941 109.851 106.1781 105.7611 116.8044 106.3616 110.6799 110.432 106.159 108.0823 114.9673 107.3002 109.3745 110.609 112.6124 108.0058 111.553 107.3374 108.7743 108.3869 107.8325 113.0188 112.6398 107.2381 107.2957 108.5218 112.7347 108.5216 110.8233 107.5364 108.6375 108.4515 113.1622 111.0152 121.2751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 4 7 7 1 1 1 3 3 3 25 25 25 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 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 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 25 3 10 25 3 10 25 5 6 14 5 6 14 5 6 14 8 9 18 8 9 18 8 9 18 23 24 23 24 23 24 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 -61.7837 175.2155 53.2903 59.781 -63.2198 174.855 -178.53 58.4692 -63.456 -172.2506 -59.5042 63.7939 67.7039 -179.5497 -56.2515 -53.3214 59.425 -177.2769 66.597 -48.2566 -172.3452 -173.8027 71.3436 -52.7449 -54.9405 -169.7941 66.1174 -83.6988 56.5878 158.695 -61.0183 37.084 177.3707 65.0942 -176.5583 -57.5464 -57.1288 61.2187 -179.7694 -175.1569 -56.8094 62.2025 178.4183 -63.2286 60.2182 56.7923 175.1454 -61.4078 -60.7196 57.6335 -178.9197 69.2295 -171.7634 -52.7815 -171.4854 -52.4782 66.5037 -53.5144 65.4928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 205 A 197 A 197 319 205 33 32 418.0625361056 25 25 25 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 -0.0206658194 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.505606 0.000000 2.121143 1.100541 0.000000 1.503314 2.439227 2.662683 0.000000 2.093640 3.368629 3.677652 1.097326 0.000000 2.088839 2.608094 2.982224 1.098323 1.757684 0.000000 1.499418 2.447595 2.657447 2.482389 2.739820 3.397425 0.000000 2.089220 2.686517 3.064103 3.397516 3.661948 4.166669 1.096220 0.000000 2.117941 2.565375 2.299527 2.800026 3.263785 3.744957 1.101135 1.769779 0.000000 2.560637 1.517330 2.150325 3.840524 4.631108 4.009515 3.030355 2.671918 3.206008 0.000000 2.905452 2.189021 2.505945 4.274833 4.973265 4.683050 2.796448 2.191817 2.844570 1.098819 0.000000 3.474276 2.131119 2.463154 4.566744 5.469454 4.587896 4.013767 3.705232 3.998649 1.099210 1.770743 0.000000 2.833560 2.175290 3.077099 4.174595 4.809872 4.223641 3.428662 2.921470 3.897842 1.097976 1.785929 1.781911 0.000000 2.575486 3.042850 2.661167 1.520436 2.166619 2.164248 3.030941 4.057575 2.776062 4.489426 4.772825 5.035654 5.114311 0.000000 3.482423 4.008807 3.669023 2.131435 2.451506 2.473875 4.009132 5.065236 3.816545 5.498211 5.848447 6.005463 6.062237 1.099023 0.000000 2.916576 2.805784 2.142160 2.196530 3.099790 2.532241 3.465136 4.354635 3.002312 4.211245 4.554240 4.533775 4.980120 1.098533 1.769233 0.000000 2.889559 3.496423 3.002756 2.192430 2.553488 3.097009 2.763715 3.817124 2.298988 4.771185 4.803787 5.393366 5.455465 1.099237 1.770455 1.783898 0.000000 2.543570 3.836822 4.038361 2.960001 2.630742 3.967755 1.516993 2.146232 2.165572 4.487833 4.226791 5.506865 4.717977 3.486785 4.201735 4.259184 2.998941 0.000000 2.920058 4.217658 4.249723 2.763700 2.286581 3.812448 2.190402 3.079815 2.504614 5.143026 4.980841 6.090063 5.473254 2.976810 3.485060 3.901803 2.384643 1.099053 0.000000 3.461491 4.584741 4.687094 4.000143 3.710899 5.030473 2.137291 2.411292 2.517156 5.008592 4.517244 6.010977 5.271295 4.331630 5.063737 5.028575 3.646916 1.098920 1.772957 0.000000 2.769375 4.192658 4.637123 3.209264 2.642333 4.045356 2.167051 2.537319 3.082130 4.764437 4.624818 5.838072 4.744426 4.097359 4.706337 4.927273 3.821429 1.099526 1.785850 1.783659 0.000000 1.604317 2.553547 3.504297 2.497728 2.591419 2.640138 2.552402 2.675663 3.497451 3.065573 3.539310 4.024514 2.712766 3.925991 4.625207 4.361733 4.314408 3.128390 3.691680 4.031779 2.745739 0.000000 2.364951 3.113579 4.071589 3.560470 3.601000 3.829023 2.744518 2.384048 3.756886 3.056988 3.284631 4.078376 2.470598 4.876193 5.670498 5.273538 5.081713 3.286063 4.123880 3.931783 2.806154 1.217577 0.000000 2.338210 2.846268 3.850907 2.815613 3.019033 2.446120 3.614451 3.788306 4.428856 3.423367 4.179697 4.159088 2.959317 4.272291 4.817022 4.585212 4.911474 4.244849 4.648273 5.206410 3.847728 1.220330 2.124722 0.000000 2.091663 1.098538 1.775636 2.556884 3.520477 2.242046 3.372811 3.674720 3.556735 2.154325 3.087805 2.439548 2.527348 3.261608 4.026345 2.941658 3.993702 4.615667 4.879571 5.478249 4.831221 2.746242 3.519372 2.543531 0.000000 C6H17BN(2) 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 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/rA:25nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0B0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.141,.0184,.3282;-1.2725,-.796,-.2405;-.9024,-1.3077,-1.1418;.9702,-.919,.7108;1.7114,-.3123,1.2461;.5394,-1.6059,1.4516;.3088,1.0155,-.6972;-.5239,1.7166,-.8269;.4428,.4858,-1.6532;-2.5347,-.0255,-.5802;-2.3816,.6996,-1.3915;-3.2907,-.746,-.9232;-2.9326,.5033,.2959;1.628,-1.6989,-.4166;2.4303,-2.3098,.0202;.9366,-2.3847,-.9249;2.0887,-1.0451,-1.1707;1.5637,1.7863,-.3334;2.4646,1.1568,-.336;1.7131,2.5812,-1.0774;1.463,2.2517,.6576;-.6085,.7615,1.671;-1.1894,1.8106,1.4604;-1.0249,-.0395,2.4922;-1.4958,-1.5647,.5119; 2.2389540 1.6425039 1.3262394 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= 205 205 205 205 205 MxSgAt= 25 MxSgA2= 25. 1 open 1 1 1 -318.102340654022 -318.102340654 1 0.7530 3.139485951107e+02 -1.568518026162e+03 5.184252201111e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145635988 LenY= 3145593522 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. 0.7530 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7430 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=789440591. 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= 19503 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.37D-14 1.28D-09 XBig12= 6.64D+01 1.25D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.37D-14 1.28D-09 XBig12= 2.62D+00 2.77D-01. 75 vectors produced by pass 2 Test12= 1.37D-14 1.28D-09 XBig12= 6.77D-02 4.45D-02. 75 vectors produced by pass 3 Test12= 1.37D-14 1.28D-09 XBig12= 8.83D-04 4.70D-03. 75 vectors produced by pass 4 Test12= 1.37D-14 1.28D-09 XBig12= 6.42D-06 2.77D-04. 75 vectors produced by pass 5 Test12= 1.37D-14 1.28D-09 XBig12= 6.00D-08 2.27D-05. 74 vectors produced by pass 6 Test12= 1.37D-14 1.28D-09 XBig12= 4.15D-10 1.50D-06. 17 vectors produced by pass 7 Test12= 1.37D-14 1.28D-09 XBig12= 2.58D-12 1.28D-07. 3 vectors produced by pass 8 Test12= 1.37D-14 1.28D-09 XBig12= 1.89D-14 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 544 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.643 0.643 115.854 0.613 0.216 112.297 93.915 0.269 92.953 0.250 -0.594 91.668 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 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 14 13 1 13 1 1 13 1 1 13 1 1 1 13 1 1 1 13 1 1 1 11 1 1 1 -0.02892 0.04154 0.00202 0.03493 0.00014 -0.00007 0.00256 -0.00014 -0.00025 0.01535 -0.00003 0.00004 -0.00009 0.00587 -0.00004 0.00020 -0.00000 0.01420 -0.00003 0.00021 0.00027 0.18087 -0.00523 -0.00579 0.00007 -9.34463 46.70069 9.04423 39.27329 0.63829 -0.30297 2.87472 -0.63679 -1.09521 17.25999 -0.13840 0.19984 -0.41620 6.59561 -0.19784 0.91479 -0.00113 15.96297 -0.13593 0.94446 1.21791 259.43759 -23.36472 -25.88908 0.31127 -3.33440 16.66397 3.22721 14.01369 0.22776 -0.10811 1.02577 -0.22722 -0.39080 6.15879 -0.04939 0.07131 -0.14851 2.35348 -0.07060 0.32642 -0.00040 5.69598 -0.04850 0.33701 0.43458 92.57378 -8.33711 -9.23787 0.11107 -3.11703 15.57767 3.01683 13.10016 0.21291 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