Gaussian 16 GINC-NODE042 QSB14101 Bn-C6H6 radical ES64L-G16RevC.01 5-May-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 UM062X GenECP FOpt #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,solvent=benzene) opt freq=noraman temperature=403.15 156.13909999999998 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;12;15;16;17;18;20;22;7;8;9;10;11;13;14;19;21;23;24;25;26/rA:26nC0C0C0C0C0C0H0H0H0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9699,-2.8663,-2.0013;.4449,-2.1472,-.9236;-.4249,-1.0878,-1.1909;-.7623,-.7545,-2.4994;-.2326,-1.4776,-3.5636;.6353,-2.5366,-3.31;1.6436,-3.6996,-1.8107;-.8393,-.5187,-.3619;-1.443,.071,-2.6878;-.4973,-1.2206,-4.5851;1.0485,-3.1108,-4.1346;.8503,-2.483,.4846;.1302,-2.0724,1.2009;.8684,-3.5717,.6206;2.2735,-1.9319,.8573;2.3223,-.4389,.7537;2.6769,-2.4317,2.21;2.612,.3578,1.8221;2.0897,.0007,-.2124;2.9571,-1.5931,3.248;2.712,-3.5095,2.3525;2.922,-.1887,3.0888;2.6115,1.4379,1.6972;3.2206,-2.0107,4.2167;3.1454,.4627,3.9266;2.9509,-2.363,.0951; g16 Output=BnC6H6_d.log nprocshared=8 mem=32GB chk=BnC6H6_d #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/genecp scrf(CPCM,s 1/18=20,19=15,26=3,38=1,112=403150/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,24=110,25=1,30=1,70=2101,71=1,72=12,74=-55/1,2,3 4//1 5/5=2,7=200,8=3,13=1,38=5,53=12/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2105,71=1,72=12,74=-55,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=200,8=3,13=1,38=5,53=12/2,8 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Bn-C6H6 radical 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 12 12 12 12 12 12 1 1 1 1 1 12 1 1 12 12 12 12 1 12 1 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 0 1 1 0 0 0 0 1 0 1 0 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 /opt/software/gaussian/g16_avx/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 15 15 15 16 16 17 17 18 18 20 20 22 2 6 7 3 12 4 8 5 9 6 10 11 13 14 15 16 17 26 18 19 20 21 22 23 22 24 25 1.3979 1.3905 1.0883 1.3966 1.5033 1.3917 1.0876 1.3914 1.0864 1.3925 1.0861 1.0864 1.0956 1.0974 1.5711 1.4973 1.4975 1.1071 1.3639 1.0866 1.3636 1.0877 1.4139 1.0873 1.4139 1.0873 1.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 13 13 14 12 12 12 16 16 17 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 6 7 7 3 12 12 4 8 8 5 9 9 6 10 10 5 11 11 13 14 15 14 15 15 16 17 26 17 26 26 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 120.8795 119.425 119.6938 118.4614 120.3981 121.1065 120.8371 119.2292 119.9337 120.1545 119.7959 120.0494 119.5526 120.2377 120.2092 120.1148 119.8322 120.0522 110.5822 110.0058 112.8389 107.5579 107.9884 107.6792 111.2767 109.9534 104.7358 112.7411 108.7073 109.0883 122.3536 117.2544 120.373 122.5278 117.2467 120.2004 121.5062 119.3533 119.1392 121.3366 119.4584 119.2033 119.3587 120.3365 120.2985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 6 6 7 7 2 2 7 7 1 1 12 12 1 1 1 3 3 3 2 2 8 8 3 3 9 9 4 4 10 10 2 2 2 13 13 13 14 14 14 12 12 17 17 26 26 12 12 16 16 26 26 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 2 2 2 2 6 6 6 6 3 3 3 3 12 12 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 3 12 3 12 5 11 5 11 4 8 4 8 13 14 15 13 14 15 5 9 5 9 6 10 6 10 1 11 1 11 16 17 26 16 17 26 16 17 26 18 19 18 19 18 19 20 21 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 -0.0123 -177.9175 -179.5539 2.5409 0.0471 -179.627 179.5874 -0.0866 0.0049 -179.8891 177.8947 -1.9994 -161.5199 -42.8572 77.4092 20.631 139.2937 -100.4399 -0.0324 179.8114 179.8609 -0.2953 0.0666 179.8138 -179.7768 -0.0296 -0.0738 179.5995 -179.8211 -0.1477 60.7556 -173.6028 -56.5232 -61.7791 63.8625 -179.0579 -177.6528 -52.0112 65.0684 119.6154 -58.8035 -4.4619 177.1193 -125.5464 56.0348 -120.2309 57.9472 4.5723 -177.2496 125.4396 -56.3824 1.829 -178.5835 -179.8002 -0.2127 -2.0379 178.4387 179.8363 0.3129 1.1749 -179.7342 -178.4135 0.6775 -1.0705 179.8381 178.454 -0.6373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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. Berny optimization. local minimum Step number 7 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00360 0.00870 0.01434 0.01558 0.01575 0.01901 0.01933 0.02093 0.02142 0.02162 0.02173 0.02191 0.02196 0.02200 0.02202 0.02205 0.02254 0.02317 0.04222 0.04659 0.05361 0.05682 0.05833 0.08961 0.12814 0.15332 0.15982 0.15993 0.15997 0.15999 0.16000 0.16000 0.16002 0.16012 0.16049 0.16890 0.18311 0.21791 0.21992 0.22001 0.22011 0.22748 0.23347 0.24949 0.26782 0.31143 0.31803 0.32415 0.33287 0.34096 0.34392 0.35019 0.35083 0.35124 0.35148 0.35198 0.35229 0.35265 0.35292 0.35431 0.37643 0.41735 0.42378 0.42415 0.43111 0.46073 0.46649 0.46920 0.47157 0.49131 0.51849 -8.81179855e-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 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 D61 D62 D63 D64 D65 D66 D67 2.64038 2.62819 2.05216 2.63728 2.84688 2.63131 2.05100 2.62911 2.04819 2.63197 2.04760 2.04819 2.06536 2.06752 2.95455 2.83273 2.83229 2.08323 2.57127 2.04996 2.56964 2.05132 2.67835 2.04972 2.67942 2.04966 2.04448 2.10935 2.08331 2.09051 2.06901 2.09964 2.11402 2.10866 2.08144 2.09309 2.09637 2.09118 2.09564 2.08726 2.09830 2.09762 2.09572 2.09207 2.09538 1.92689 1.91834 1.96597 1.87970 1.88813 1.88219 1.94166 1.91646 1.83467 1.96393 1.89927 1.90294 2.13915 2.04638 2.09741 2.14230 2.04329 2.09717 2.11923 2.08530 2.07863 2.11653 2.08693 2.07969 2.08155 2.10105 2.10043 -0.00019 -3.10779 -3.13548 0.04011 0.00026 -3.13626 3.13552 -0.00100 0.00074 -3.13973 3.10805 -0.03242 -2.83937 -0.76824 1.33099 0.33710 2.40823 -1.77572 -0.00137 3.13895 3.13909 -0.00377 0.00142 3.13948 -3.13890 -0.00084 -0.00087 3.13564 -3.13893 -0.00242 1.05829 -3.03917 -0.99455 -1.07651 1.10922 -3.12935 -3.10498 -0.91925 1.12536 2.07435 -1.04360 -0.08460 3.08064 -2.19556 0.96968 -2.08583 1.02419 0.08706 -3.08611 2.19592 -0.97725 0.03351 -3.11613 -3.13239 0.00115 -0.03820 3.11209 3.13591 0.00302 0.02446 -3.13598 -3.10911 0.01363 -0.02213 3.13831 3.11080 -0.01195 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -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 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00001 -0.00006 -0.00000 -0.00001 0.00002 0.00003 0.00002 -0.00002 -0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00003 -0.00036 -0.00036 -0.00033 -0.00037 -0.00037 -0.00035 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00008 0.00006 0.00008 0.00008 0.00007 0.00008 0.00011 0.00009 0.00011 -0.00018 -0.00012 -0.00015 -0.00009 -0.00020 -0.00015 0.00021 0.00019 0.00015 0.00012 0.00021 0.00019 0.00006 0.00004 0.00000 -0.00002 -0.00005 -0.00002 -0.00003 -0.00000 0.00005 0.00002 0.00006 0.00004 -0.00005 -0.00003 -0.00008 -0.00006 -0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00002 -0.00002 -0.00002 -0.00003 0.00012 -0.00002 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00003 0.00002 -0.00001 0.00003 -0.00001 -0.00006 -0.00000 -0.00003 -0.00006 0.00000 0.00004 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00002 -0.00003 -0.00002 0.00007 0.00013 0.00007 0.00007 0.00013 0.00007 0.00003 0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00010 -0.00009 -0.00006 -0.00005 -0.00015 -0.00014 0.00009 0.00005 0.00007 0.00003 0.00015 0.00011 0.00003 0.00004 0.00002 0.00003 -0.00004 -0.00005 0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00000 -0.00004 0.00000 -0.00002 -0.00000 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00013 -0.00002 -0.00006 -0.00004 -0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00004 0.00004 -0.00001 0.00001 -0.00004 -0.00005 -0.00006 -0.00003 -0.00006 0.00003 0.00007 0.00006 -0.00001 0.00001 0.00000 -0.00002 0.00004 -0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00029 -0.00023 -0.00026 -0.00030 -0.00024 -0.00028 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00010 0.00007 0.00009 0.00009 0.00006 0.00008 0.00012 0.00009 0.00011 -0.00028 -0.00021 -0.00021 -0.00014 -0.00035 -0.00028 0.00030 0.00024 0.00021 0.00015 0.00035 0.00030 0.00009 0.00008 0.00002 0.00002 -0.00009 -0.00007 -0.00003 -0.00002 0.00006 0.00002 0.00006 0.00002 -0.00006 -0.00001 -0.00007 -0.00003 2.64038 2.62819 2.05214 2.63728 2.84684 2.63131 2.05098 2.62910 2.04817 2.63197 2.04758 2.04817 2.06534 2.06749 2.95468 2.83270 2.83223 2.08320 2.57126 2.04994 2.56965 2.05130 2.67835 2.04970 2.67941 2.04964 2.04447 2.10935 2.08331 2.09051 2.06900 2.09965 2.11403 2.10867 2.08143 2.09309 2.09637 2.09117 2.09564 2.08725 2.09831 2.09762 2.09573 2.09206 2.09538 1.92692 1.91838 1.96597 1.87971 1.88810 1.88214 1.94160 1.91642 1.83461 1.96396 1.89933 1.90300 2.13915 2.04639 2.09741 2.14228 2.04333 2.09715 2.11920 2.08529 2.07866 2.11652 2.08691 2.07972 2.08157 2.10104 2.10042 -0.00017 -3.10779 -3.13546 0.04011 0.00025 -3.13627 3.13551 -0.00100 0.00072 -3.13973 3.10804 -0.03241 -2.83966 -0.76847 1.33073 0.33679 2.40799 -1.77600 -0.00135 3.13896 3.13909 -0.00378 0.00141 3.13947 -3.13890 -0.00084 -0.00086 3.13564 -3.13893 -0.00242 1.05839 -3.03910 -0.99446 -1.07642 1.10928 -3.12927 -3.10486 -0.91917 1.12547 2.07407 -1.04381 -0.08481 3.08050 -2.19591 0.96939 -2.08553 1.02443 0.08727 -3.08595 2.19627 -0.97695 0.03360 -3.11605 -3.13238 0.00116 -0.03829 3.11202 3.13588 0.00300 0.02451 -3.13597 -3.10905 0.01365 -0.02218 3.13829 3.11073 -0.01198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.000712 0.000158 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.839745e-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 R26 R27 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 15 15 15 16 16 17 17 18 18 20 20 22 2 6 7 3 12 4 8 5 9 6 10 11 13 14 15 16 17 26 18 19 20 21 22 23 22 24 25 1.3972 1.3908 1.086 1.3956 1.5065 1.3924 1.0853 1.3913 1.0839 1.3928 1.0835 1.0839 1.0929 1.0941 1.5635 1.499 1.4988 1.1024 1.3607 1.0848 1.3598 1.0855 1.4173 1.0847 1.4179 1.0846 1.0819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 13 13 14 12 12 12 16 16 17 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 6 7 7 3 12 12 4 8 8 5 9 9 6 10 10 5 11 11 13 14 15 14 15 15 16 17 26 17 26 26 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 120.8566 119.3649 119.7774 118.5458 120.3006 121.1243 120.8171 119.2578 119.9251 120.1132 119.8157 120.0711 119.5912 120.2239 120.1846 120.0761 119.8667 120.0566 110.4024 109.913 112.642 107.6987 108.1821 107.8414 111.2488 109.8049 105.1187 112.525 108.8199 109.0304 122.5645 117.2489 120.1727 122.7445 117.0718 120.1589 121.4229 119.4788 119.0968 121.2681 119.5723 119.1577 119.2641 120.3811 120.3459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 6 6 7 7 2 2 7 7 1 1 12 12 1 1 1 3 3 3 2 2 8 8 3 3 9 9 4 4 10 10 2 2 2 13 13 13 14 14 14 12 12 17 17 26 26 12 12 16 16 26 26 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 2 2 2 2 6 6 6 6 3 3 3 3 12 12 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 3 12 3 12 5 11 5 11 4 8 4 8 13 14 15 13 14 15 5 9 5 9 6 10 6 10 1 11 1 11 16 17 26 16 17 26 16 17 26 18 19 18 19 18 19 20 21 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 -0.0107 -178.0633 -179.6496 2.2978 0.0147 -179.6944 179.6521 -0.057 0.0425 -179.8932 178.0784 -1.8573 -162.6842 -44.0168 76.2602 19.3142 137.9816 -101.7414 -0.0784 179.8485 179.8569 -0.2162 0.0812 179.8788 -179.8455 -0.0479 -0.0497 179.6588 -179.8474 -0.1388 60.6355 -174.1315 -56.9837 -61.6794 63.5537 -179.2985 -177.9024 -52.6693 64.4785 118.8516 -59.7937 -4.847 176.5078 -125.7964 55.5584 -119.5091 58.6819 4.988 -176.821 125.8168 -55.9922 1.9202 -178.5412 -179.4729 0.0657 -2.1888 178.3099 179.6742 0.1728 1.4012 -179.6787 -178.1391 0.781 -1.2678 179.8117 178.2356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 7 8 9 10 11 13 14 19 21 23 24 25 26 1 2 3 4 5 6 12 15 16 17 18 20 22 6-311++G(d,p) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 26 26 26 1.00e+00 60 F C-PCM UFF Total charges None On-the-fly selection Benzene 2.270600 2.253301 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;12;15;16;17;18;20;22;7;8;9;10;11;13;14;19;21;23;24;25;26/rA:26nC0C0C0C0C0C0H0H0H0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9699,-2.8663,-2.0013;.4449,-2.1472,-.9236;-.4249,-1.0878,-1.1909;-.7623,-.7545,-2.4994;-.2326,-1.4776,-3.5636;.6353,-2.5366,-3.31;1.6435,-3.6996,-1.8107;-.8393,-.5187,-.3619;-1.443,.071,-2.6878;-.4973,-1.2205,-4.5851;1.0485,-3.1108,-4.1346;.8503,-2.483,.4846;.1302,-2.0724,1.2009;.8684,-3.5717,.6206;2.2735,-1.9319,.8573;2.3223,-.4389,.7537;2.6769,-2.4317,2.21;2.612,.3578,1.8221;2.0897,.0007,-.2124;2.9571,-1.5931,3.248;2.712,-3.5095,2.3525;2.922,-.1887,3.0888;2.6115,1.4379,1.6972;3.2206,-2.0107,4.2167;3.1453,.4627,3.9266;2.9509,-2.363,.0951; 0.000000 1.397929 0.000000 2.401161 1.396607 0.000000 2.776418 2.424888 1.391726 0.000000 2.411492 2.806590 2.412161 1.391434 0.000000 1.390468 2.425455 2.777356 2.405484 1.392475 0.000000 1.088314 2.152556 3.388843 3.864706 3.395544 2.148736 0.000000 3.387109 2.148693 1.087622 2.151850 3.396874 3.864977 4.287398 0.000000 3.862832 3.405467 2.149397 1.086431 2.151831 3.392074 4.951118 2.474311 0.000000 3.396613 3.892653 3.397513 2.153524 1.086067 2.154159 4.292525 4.294785 2.482393 0.000000 2.148658 3.406336 3.863767 3.391925 2.152801 1.086436 2.470043 4.951389 4.292410 2.483015 0.000000 2.518143 1.503340 2.525856 3.806819 4.309418 3.801075 2.716231 2.725686 4.673952 5.395455 4.665855 0.000000 3.404401 2.149020 2.645455 4.028068 4.815179 4.562814 3.742746 2.407479 4.710730 5.881915 5.512645 1.095559 0.000000 2.717044 2.143132 3.335284 4.508874 4.806752 4.071302 2.555093 3.633485 5.436667 5.872973 4.780850 1.097362 1.769125 0.000000 3.277863 2.561603 3.491300 4.676468 5.102076 4.518436 3.261933 3.629430 5.512849 6.148389 5.273490 1.571081 2.175235 2.172473 0.000000 3.913003 3.042436 3.427801 4.494056 5.123017 4.874468 4.203482 3.353565 5.126517 6.087983 5.714648 2.533304 2.770132 3.456344 1.497349 0.000000 4.564880 3.857774 4.795208 6.067906 6.535301 5.886445 4.340702 4.757931 6.872114 7.597086 6.585359 2.513257 2.762852 2.663971 1.497480 2.493605 0.000000 5.264036 4.302379 4.515637 5.594457 6.361292 6.214814 5.531532 4.177238 6.071599 7.294574 7.068103 3.600378 3.528603 4.463752 2.507566 1.363862 2.817123 0.000000 3.560099 2.797319 2.909608 3.732893 4.336952 4.260165 4.055392 2.978456 4.314236 5.225385 5.113673 2.861951 3.183530 3.866250 2.216487 1.086572 3.482758 2.130579 0.000000 5.755526 4.901131 5.603403 6.897098 7.522371 7.020658 5.635072 5.347757 7.573936 8.569103 7.774942 3.587141 3.523091 3.896346 2.509527 2.820810 1.363579 2.440982 3.907316 0.000000 4.733371 4.210559 5.316147 6.572824 6.913764 6.109351 4.302390 5.378175 7.449122 7.979316 6.708889 2.830067 3.171380 2.530346 2.217446 3.483816 1.087733 3.904805 4.391790 2.129483 0.000000 6.073688 5.106009 5.506933 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1.60782 1.61244 1.61402 1.61981 1.62346 1.63909 1.67479 1.68457 1.69229 1.69769 1.70331 1.71819 1.72925 1.73342 1.75255 1.76603 1.77985 1.78314 1.79411 1.81396 1.82035 1.84076 1.85278 1.85507 1.88134 1.88979 1.90186 1.92021 1.92737 1.95025 1.96457 1.97496 1.97749 1.98596 1.99020 1.99857 2.00085 2.00895 2.02120 2.04479 2.04918 2.05947 2.07420 2.09141 2.11018 2.13167 2.15270 2.17619 2.21521 2.22166 2.25622 2.28801 2.32077 2.35038 2.36576 2.41035 2.43302 2.44567 2.46541 2.47234 2.49581 2.50504 2.51884 2.52486 2.54454 2.58028 2.61347 2.61597 2.64369 2.66167 2.66742 2.68847 2.71445 2.71757 2.72981 2.73813 2.74654 2.75039 2.75262 2.76302 2.76879 2.77244 2.79157 2.80647 2.81995 2.84298 2.85868 2.87793 2.88573 2.89787 2.90706 2.92032 2.94531 2.94777 2.97492 2.98432 2.99258 3.00801 3.01410 3.04927 3.05946 3.12358 3.15388 3.16476 3.18848 3.26832 3.32588 3.34222 3.43039 3.44317 3.46560 3.51239 3.55202 3.56138 3.58011 3.60572 3.61220 3.66404 3.75778 3.88144 3.99895 4.04204 4.04315 4.08564 4.08929 4.14979 4.19465 4.19677 4.22281 4.29346 4.39672 4.78341 4.86862 23.71066 23.74078 23.94000 23.95221 24.01426 24.05458 24.06196 24.11138 24.16654 24.18168 24.22940 24.27244 24.29807 -0.0665 -0.3302 -0.1973 0.3904 -82.3659 -72.2083 -72.0264 -4.8406 0.8520 0.2665 -6.8324 3.3252 3.5071 -4.8406 0.8520 0.2665 -340.0885 332.3086 2.1546 -76.5640 120.0112 5.4996 -91.5557 108.5184 9.7739 9.7638 -1926.1354 -1606.7665 -2315.3680 429.9315 -627.8690 326.5152 -197.9560 -502.6607 -142.2347 -544.5502 -690.9552 -666.2667 -60.0645 -209.4189 98.8101 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;12;15;16;17;18;20;22;7;8;9;10;11;13;14;19;21;23;24;25;26/rA:26nC0C0C0C0C0C0H0H0H0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9814,-2.852,-1.9973;.4457,-2.142,-.9197;-.4354,-1.0926,-1.1846;-.7753,-.7595,-2.4931;-.2348,-1.4735,-3.558;.6456,-2.5228,-3.3061;1.664,-3.6748,-1.8063;-.857,-.5321,-.3563;-1.4632,.0569,-2.6801;-.4996,-1.2171,-4.5769;1.0668,-3.0876,-4.1298;.8516,-2.4808,.4909;.1367,-2.0625,1.204;.8593,-3.5665,.6259;2.2741,-1.9429,.8537;2.3345,-.4491,.7433;2.6717,-2.4347,2.2125;2.619,.3528,1.805;2.1178,-.0136,-.2264;2.9472,-1.5959,3.2468;2.7055,-3.5098,2.3584;2.9166,-.1881,3.0808;2.6262,1.4295,1.6738;3.2034,-2.0082,4.2167;3.1354,.4655,3.9147;2.9485,-2.3827,.1007; 0.000000 1.397228 0.000000 2.400736 1.395590 0.000000 2.776789 2.424373 1.392427 0.000000 2.411554 2.805402 2.412120 1.391263 0.000000 1.390780 2.424841 2.777629 2.406067 1.392776 0.000000 1.085957 2.149338 3.385512 3.862730 3.394106 2.147958 0.000000 3.384491 2.146210 1.085342 2.150501 3.394715 3.862970 4.281861 0.000000 3.860631 3.402628 2.148110 1.083858 2.149775 3.390296 4.946571 2.472777 0.000000 3.394278 3.888941 3.395226 2.151130 1.083541 2.152076 4.289298 4.290760 2.479791 0.000000 2.147169 3.403559 3.861463 3.389950 2.150979 1.083854 2.469845 4.946804 4.288406 2.480423 0.000000 2.519094 1.506505 2.527992 3.809758 4.311460 3.802881 2.713432 2.726614 4.674793 5.394972 4.665343 0.000000 3.403680 2.147572 2.640659 4.024690 4.812604 4.562027 3.740831 2.400786 4.705054 5.876921 5.510438 1.092940 0.000000 2.721432 2.142273 3.327788 4.503258 4.804426 4.073757 2.564062 3.621864 5.427037 5.868163 4.784180 1.094082 1.765952 0.000000 3.259686 2.554908 3.495533 4.679771 5.096842 4.504714 3.232208 3.641142 5.518508 6.140968 5.253852 1.563482 2.169195 2.165565 0.000000 3.887806 3.032894 3.435510 4.499017 5.113803 4.852822 4.165853 3.376597 5.137849 6.076643 5.684611 2.527906 2.765020 3.450775 1.499015 0.000000 4.555601 3.853777 4.795339 6.068850 6.532252 5.879479 4.324810 4.761299 6.873337 7.591827 6.574702 2.505743 2.753511 2.661433 1.498784 2.492942 0.000000 5.235442 4.286152 4.511767 5.588590 6.343564 6.187655 5.493158 4.187696 6.071866 7.274510 7.033289 3.588873 3.515214 4.455115 2.508805 1.360655 2.817619 0.000000 3.533262 2.793994 2.932820 3.750305 4.331927 4.236545 4.013225 3.022511 4.341594 5.217873 5.078421 2.864426 3.188837 3.864341 2.216504 1.084794 3.480854 2.124121 0.000000 5.739490 4.890302 5.597475 6.892215 7.512945 7.006897 5.612595 5.346516 7.570374 8.557642 7.757192 3.573392 3.505631 3.887359 2.510002 2.820984 1.359793 2.446208 3.905632 0.000000 4.730438 4.209966 5.316079 6.573994 6.913453 6.107726 4.296104 5.378417 7.448885 7.976709 6.705236 2.825464 3.166407 2.532446 2.214851 3.480519 1.085513 3.903029 4.387438 2.123801 0.000000 6.052105 5.091850 5.499756 6.710083 7.460333 7.169441 6.132628 5.115853 7.240871 8.448024 7.988793 4.028428 3.842356 4.655411 2.907214 2.423017 2.420933 1.417320 3.406712 1.417889 3.405888 0.000000 5.874855 4.923062 4.889294 5.807400 6.632081 6.659110 6.252258 4.483577 6.128942 7.473060 7.517833 4.454137 4.314239 5.401905 3.488485 2.116703 3.901809 1.084667 2.439656 3.424941 4.987155 2.163436 0.000000 6.652999 5.831428 6.576687 7.900066 8.517785 7.962401 6.436076 6.291088 8.579478 9.574197 8.682938 4.431216 4.299317 4.562577 3.489634 3.905183 2.116891 3.425252 4.989746 1.084632 2.440449 2.164579 4.314769 0.000000 7.113156 6.115962 6.417239 7.606230 8.423705 8.201802 7.213623 5.930931 8.050175 9.388904 9.034221 5.061502 4.767701 5.679277 3.988957 3.396492 3.394602 2.174926 4.291106 2.175066 4.290654 1.081891 2.492020 2.492993 0.000000 2.913925 2.713468 3.842767 4.819653 4.934165 4.114516 2.637394 4.256190 5.757362 5.926872 4.683422 2.135146 3.037414 2.457992 1.102399 2.128030 2.130525 3.239791 2.531666 3.242941 2.535096 3.701093 4.136601 4.140834 4.763794 0.000000 2.1991488 0.4246811 0.3884572 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= 390 390 390 390 390 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. 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= 390 390 390 390 390 MxSgAt= 26 MxSgA2= 26. 1 0.7825 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 C C C C C C H H H H H C H H C C C C H C H C H H H H 13 13 13 13 13 13 1 1 1 1 1 13 1 1 13 13 13 13 1 13 1 13 1 1 1 1 0.00103 -0.00056 0.00200 0.00004 0.00035 -0.00008 0.00013 0.00016 0.00002 -0.00003 0.00001 0.07952 -0.00121 -0.00070 -0.03179 0.04983 0.04997 -0.04276 -0.00644 -0.04265 -0.00631 0.07606 0.00188 0.00185 -0.00893 0.02649 1.15418 -0.63246 2.24971 0.04370 0.38803 -0.09196 0.58096 0.72068 0.08039 -0.11686 0.06076 89.39332 -5.39677 -3.12128 -35.73981 56.02366 56.17603 -48.06562 -28.78795 -47.95066 -28.21185 85.50047 8.39512 8.27473 -39.92623 118.40470 0.41184 -0.22568 0.80275 0.01559 0.13846 -0.03281 0.20730 0.25716 0.02869 -0.04170 0.02168 31.89776 -1.92570 -1.11375 -12.75285 19.99063 20.04500 -17.15101 -10.27226 -17.10999 -10.06669 30.50869 2.99559 2.95263 -14.24667 42.24974 0.38499 -0.21097 0.75042 0.01458 0.12943 -0.03067 0.19379 0.24039 0.02682 -0.03898 0.02027 29.81840 -1.80017 -1.04115 -11.92152 18.68748 18.73831 -16.03297 -9.60263 -15.99462 -9.41046 28.51989 2.80031 2.76015 -13.31796 39.49555 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 -0.000882 -0.003312 0.000935 -0.000540 0.000912 -0.000972 -0.001021 0.002477 0.000165 -0.000269 -0.000511 0.046984 0.009082 -0.002361 0.006643 0.361978 0.356864 -0.131042 -0.001790 -0.129481 -0.005244 0.528201 -0.005655 -0.006246 -0.001385 -0.005360 -0.000194 -0.001953 -0.001261 -0.001143 -0.000528 -0.000980 -0.000270 -0.001611 -0.000577 -0.000505 -0.000423 -0.020673 -0.005087 0.006807 -0.003971 -0.202507 -0.194138 0.062468 -0.017573 0.078674 0.030127 -0.292792 -0.002533 0.008181 -0.010380 0.000953 0.001076 0.005265 0.000326 0.001684 -0.000384 0.001952 0.001290 -0.000866 0.000412 0.000775 0.000933 -0.026312 -0.003995 -0.004445 -0.002672 -0.159471 -0.162726 0.068574 0.019362 0.050807 -0.024882 -0.235409 0.008188 -0.001934 0.011765 0.004407 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 0.002168 0.000534 0.001481 -0.000865 0.001979 -0.000600 0.000329 -0.000629 -0.000288 0.000067 0.000085 0.041007 0.000909 0.005431 -0.003125 -0.022911 -0.007247 0.006441 -0.006191 0.003005 -0.001297 -0.003687 0.000136 0.000800 0.009901 -0.002811 0.000519 0.002411 0.001330 0.001481 0.001035 0.001114 0.000919 0.002708 0.000917 0.000551 0.000391 0.035894 -0.002474 0.003099 -0.006578 -0.148889 -0.157045 0.054826 0.006286 0.053238 -0.005689 -0.206094 0.003718 0.001252 0.004012 -0.002754 0.000298 -0.001972 -0.001578 -0.000267 0.000198 0.000500 0.002223 0.000119 -0.000279 -0.000106 0.000433 0.016459 0.001174 0.001587 -0.001309 -0.001485 -0.003303 0.001781 -0.021409 0.007508 -0.008543 0.010655 0.000060 0.002928 0.039138 0.003314 0.7639 -0.6431 -0.0535 -0.3025 -0.4301 0.8506 0.5701 0.6336 0.523 -0.0027 7.0E-4 0.002 -0.368 0.099 0.269 -0.131 0.035 0.096 -0.123 0.033 0.09 1 C 13 0.8548 -0.424 -0.2991 0.4666 0.8803 0.0857 0.227 -0.2128 0.9504 -0.0044 -0.0019 0.0063 -0.593 -0.25 0.843 -0.212 -0.089 0.301 -0.198 -0.083 0.281 2 C 13 -0.4325 0.749 0.5019 -0.3569 -0.6534 0.6676 0.828 0.1096 0.5499 -0.0032 0.0012 0.002 -0.426 0.156 0.27 -0.152 0.056 0.096 -0.142 0.052 0.09 3 C 13 0.6851 0.6909 -0.2309 -0.5594 0.7021 0.4407 0.4666 -0.1727 0.8675 -0.0019 -6.0E-4 0.0025 -0.257 -0.083 0.34 -0.092 -0.03 0.121 -0.086 -0.028 0.113 4 C 13 -0.6003 0.747 0.2856 -0.0824 -0.413 0.907 0.7955 0.5209 0.3095 -0.002 -6.0E-4 0.0026 -0.274 -0.076 0.35 -0.098 -0.027 0.125 -0.091 -0.025 0.117 5 C 13 0.7303 0.6186 -0.2898 -0.6126 0.7808 0.1227 0.3022 0.0879 0.9492 -0.0019 -4.0E-4 0.0024 -0.258 -0.058 0.316 -0.092 -0.021 0.113 -0.086 -0.019 0.105 6 C 13 0.3362 0.7284 -0.597 0.9148 -0.4033 0.023 0.224 0.5538 0.8019 -0.0019 -0.0011 0.0031 -1.035 -0.61 1.644 -0.369 -0.218 0.587 -0.345 -0.203 0.549 7 H 1 -0.471 -0.4098 0.7812 -0.1288 0.908 0.3987 0.8727 -0.0871 0.4804 -0.0026 -0.0015 0.004 -1.366 -0.784 2.151 -0.488 -0.28 0.767 -0.456 -0.262 0.717 8 H 1 0.5346 0.8101 -0.2408 -0.5442 0.548 0.6353 0.6466 -0.2086 0.7338 -7.0E-4 -6.0E-4 0.0013 -0.365 -0.328 0.693 -0.13 -0.117 0.247 -0.122 -0.109 0.231 9 H 1 -0.634 0.71 0.3065 0.6667 0.7027 -0.2484 0.3917 -0.0469 0.9189 -6.0E-4 -4.0E-4 0.001 -0.326 -0.215 0.541 -0.116 -0.077 0.193 -0.109 -0.072 0.181 10 H 1 0.9036 0.2951 -0.3104 -0.3593 0.9168 -0.1741 0.2332 0.2689 0.9345 -6.0E-4 -5.0E-4 0.0012 -0.329 -0.287 0.617 -0.118 -0.102 0.22 -0.11 -0.096 0.206 11 H 1 -0.4456 0.1906 0.8747 -0.2831 0.8969 -0.3397 0.8493 0.399 0.3457 -0.041 -0.0399 0.0809 -5.503 -5.348 10.851 -1.964 -1.908 3.872 -1.836 -1.784 3.62 12 C 13 -0.1442 0.7889 -0.5974 0.1103 0.6127 0.7826 0.9834 0.047 -0.1753 -0.0061 -0.0034 0.0096 -3.277 -1.827 5.104 -1.169 -0.652 1.821 -1.093 -0.61 1.703 13 H 1 -0.685 0.188 0.7039 0.5818 -0.4404 0.6838 0.4386 0.8779 0.1923 -0.007 -0.0028 0.0099 -3.755 -1.51 5.265 -1.34 -0.539 1.879 -1.252 -0.504 1.756 14 H 1 0.4362 0.5758 0.6915 -0.1424 0.803 -0.5788 0.8885 -0.154 -0.4322 -0.0079 -0.0025 0.0104 -1.062 -0.332 1.393 -0.379 -0.118 0.497 -0.354 -0.111 0.465 15 C 13 0.1813 0.8002 0.5717 0.1842 -0.5986 0.7795 0.966 -0.036 -0.2559 -0.2088 -0.1935 0.4023 -28.013 -25.969 53.982 -9.996 -9.266 19.262 -9.344 -8.662 18.006 16 C 13 0.2558 0.3405 0.9048 -0.0821 0.9402 -0.3306 0.9632 -0.0102 -0.2684 -0.2084 -0.1923 0.4007 -27.96 -25.811 53.771 -9.977 -9.21 19.187 -9.326 -8.61 17.936 17 C 13 0.9683 -0.0279 -0.248 -0.013 0.9868 -0.1616 0.2493 0.1597 0.9552 -0.1453 0.0621 0.0832 -19.494 8.332 11.162 -6.956 2.973 3.983 -6.502 2.779 3.723 18 C 13 0.1208 0.9097 0.3973 0.9621 -0.0087 -0.2725 0.2445 -0.4152 0.8763 -0.0277 -0.0035 0.0313 -14.804 -1.875 16.679 -5.282 -0.669 5.951 -4.938 -0.625 5.563 19 H 1 0.9647 -0.0041 -0.2634 0.2367 -0.4253 0.8736 0.1156 0.9051 0.4093 -0.144 0.0616 0.0825 -19.328 8.263 11.064 -6.897 2.949 3.948 -6.447 2.756 3.691 20 C 13 0.251 0.147 0.9568 0.9679 -0.026 -0.25 -0.0119 0.9888 -0.1488 -0.0277 -0.0037 0.0314 -14.773 -1.996 16.769 -5.271 -0.712 5.983 -4.928 -0.666 5.593 21 H 1 -0.1422 0.7979 -0.5858 0.1997 0.6028 0.7725 0.9695 -0.0071 -0.245 -0.3 -0.2804 0.5803 -40.252 -37.622 77.873 -14.363 -13.424 27.787 -13.426 -12.549 25.976 22 C 13 0.9694 -0.029 -0.2437 0.0262 0.9995 -0.0147 0.244 0.0078 0.9697 -0.0066 -0.0025 0.0091 -3.518 -1.35 4.868 -1.255 -0.482 1.737 -1.174 -0.45 1.624 23 H 1 0.9657 -8.0E-4 -0.2596 0.2494 -0.2742 0.9288 0.0719 0.9617 0.2646 -0.0066 -0.0025 0.009 -3.513 -1.314 4.826 -1.253 -0.469 1.722 -1.172 -0.438 1.61 24 H 1 -0.1413 0.799 -0.5845 0.969 -0.0093 -0.247 0.2028 0.6013 0.7729 -0.0408 -0.0025 0.0433 -21.75 -1.335 23.085 -7.761 -0.476 8.237 -7.255 -0.445 7.7 25 H 1 -2.61826097e-02 -1.29913018e-01 -7.76299017e-02 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 6 6 6 6 6 6 1 1 1 1 1 6 1 1 6 6 6 6 1 6 1 6 1 1 1 1 0.000811576 -0.001125653 0.000893206 -0.000127712 0.000810054 -0.001642167 -0.000046323 0.000259723 0.001604631 -0.001366679 0.001449608 -0.000756224 -0.000508388 0.000491745 -0.001455819 0.000667057 -0.000991045 -0.001650212 -0.000941009 0.001313131 -0.000076850 0.000570087 -0.000822452 -0.001161473 0.001126270 -0.001304714 0.000293042 0.000443439 -0.000398424 0.001646109 -0.000654514 0.000947786 0.001326429 0.001375501 -0.001235551 0.003945278 0.001044091 -0.000475338 -0.001237059 0.000102449 0.002109065 -0.000355576 -0.000741164 -0.002705251 -0.003872299 -0.000039751 0.001828227 0.001756184 0.000331517 0.000919958 0.002536656 -0.001057757 0.001719017 -0.004614277 0.000549823 -0.000288909 0.001230416 0.000006076 -0.005274944 -0.000093230 0.000037106 0.001622583 -0.000264683 0.000754302 0.002445598 0.002827013 -0.000000453 -0.001752428 0.000231813 -0.000459911 0.000669414 -0.001590018 -0.000367066 -0.001041705 -0.001382178 -0.001508565 0.000830505 0.001861287 0.005274944 0.001542296 (Enter /opt/software/gaussian/g16_avx/g16/l716.exe) 0.7820 0.7820 0.7820 0.7820 0.7820 open 1 1 1 -503.057881887109 -503.057883573263 -0.000001686154 -503.057883645768 -0.000000072505 -503.057883652936 -0.000000007169 -503.057883654669 -0.000000001733 -503.057883654824 -0.000000000155 -503.057883654849 -0.000000000025 -503.057883654845 0.000000000003 -503.057883654849 -0.000000000004 -503.057883655 9 0.7820 5.008951814197e+02 -2.577919972728e+03 8.681195312876e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4294656456 LenY= 4294503915 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7820 (Enter /opt/software/gaussian/g16_avx/g16/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 26 C C C C C C H H H H H C H H C C C C H C H C H H H H 13 13 13 13 13 13 1 1 1 1 1 13 1 1 13 13 13 13 1 13 1 13 1 1 1 1 0.00096 -0.00048 0.00199 0.00007 0.00030 -0.00005 0.00014 0.00016 0.00002 -0.00002 0.00001 0.07816 -0.00116 -0.00066 -0.03091 0.04930 0.04916 -0.04275 -0.00639 -0.04252 -0.00623 0.07764 0.00186 0.00183 -0.00907 0.02541 1.07865 -0.53486 2.23454 0.08064 0.33839 -0.05471 0.60642 0.72425 0.07707 -0.09514 0.04972 87.86750 -5.16623 -2.94986 -34.75408 55.42749 55.26748 -48.05367 -28.56454 -47.80144 -27.83631 87.28542 8.33577 8.17484 -40.52476 113.55821 0.38489 -0.19085 0.79734 0.02877 0.12075 -0.01952 0.21639 0.25843 0.02750 -0.03395 0.01774 31.35331 -1.84344 -1.05258 -12.40112 19.77791 19.72081 -17.14674 -10.19254 -17.05674 -9.93269 31.14561 2.97441 2.91699 -14.46024 40.52039 0.35980 -0.17841 0.74536 0.02690 0.11287 -0.01825 0.20228 0.24158 0.02571 -0.03174 0.01658 29.30944 -1.72327 -0.98397 -11.59271 18.48862 18.43525 -16.02898 -9.52810 -15.94484 -9.28519 29.11528 2.78051 2.72683 -13.51761 37.87894 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 -0.001042 -0.003192 0.000776 -0.000464 0.000753 -0.000898 -0.001042 0.002481 0.000178 -0.000262 -0.000511 0.046268 0.008994 -0.002256 0.007567 0.362273 0.354381 -0.131079 -0.001984 -0.128795 -0.005088 0.540645 -0.005780 -0.006322 -0.001289 -0.005407 -0.000141 -0.001829 -0.001171 -0.001128 -0.000525 -0.000987 -0.000296 -0.001602 -0.000573 -0.000492 -0.000425 -0.020613 -0.004999 0.006602 -0.004420 -0.200934 -0.191490 0.062030 -0.017717 0.077893 0.029831 -0.297675 -0.002527 0.008346 -0.010289 0.001057 0.001184 0.005021 0.000395 0.001592 -0.000227 0.001885 0.001339 -0.000878 0.000396 0.000753 0.000936 -0.025656 -0.003995 -0.004346 -0.003147 -0.161340 -0.162891 0.069049 0.019702 0.050902 -0.024743 -0.242970 0.008307 -0.002023 0.011578 0.004350 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 0.001925 0.000686 0.001255 -0.000761 0.001742 -0.000507 0.000329 -0.000611 -0.000284 0.000061 0.000086 0.039468 0.000856 0.005477 -0.003052 -0.027006 -0.008797 0.007914 -0.005965 0.003690 -0.001224 -0.007515 0.000124 0.000777 0.009800 -0.002771 0.000628 0.002487 0.001482 0.001451 0.001033 0.001100 0.000916 0.002639 0.000913 0.000542 0.000384 0.034906 -0.002346 0.003081 -0.006588 -0.142052 -0.151444 0.052832 0.005839 0.051702 -0.005526 -0.203644 0.003630 0.001219 0.004042 -0.002701 0.000357 -0.001968 -0.001533 -0.000285 0.000207 0.000503 0.002223 0.000103 -0.000273 -0.000093 0.000436 0.015683 0.001140 0.001595 -0.000959 -0.000723 -0.003002 0.001664 -0.021255 0.007323 -0.008618 0.011327 -0.000080 0.002706 0.040087 0.003391 0.7891 -0.6099 -0.0736 -0.3587 -0.5547 0.7508 0.4987 0.566 0.6565 -0.0026 6.0E-4 0.002 -0.347 0.083 0.264 -0.124 0.03 0.094 -0.116 0.028 0.088 1 C 13 0.8379 -0.4479 -0.312 0.4912 0.8679 0.0734 0.2379 -0.2148 0.9473 -0.0045 -0.0016 0.0061 -0.602 -0.216 0.818 -0.215 -0.077 0.292 -0.201 -0.072 0.273 2 C 13 -0.4437 0.7302 0.5196 0.5138 0.6823 -0.52 0.7343 -0.0362 0.6779 -0.003 9.0E-4 0.0021 -0.406 0.127 0.279 -0.145 0.045 0.1 -0.135 0.042 0.093 3 C 13 0.6717 0.7039 -0.231 -0.5685 0.6897 0.4485 0.475 -0.1699 0.8634 -0.0018 -7.0E-4 0.0024 -0.236 -0.092 0.328 -0.084 -0.033 0.117 -0.079 -0.031 0.11 4 C 13 -0.6061 0.7415 0.2878 -0.1198 -0.4429 0.8885 0.7863 0.5041 0.3573 -0.0019 -5.0E-4 0.0023 -0.251 -0.063 0.314 -0.089 -0.022 0.112 -0.084 -0.021 0.105 5 C 13 0.7167 0.6297 -0.2996 -0.6247 0.7707 0.1256 0.31 0.0972 0.9458 -0.0018 -5.0E-4 0.0023 -0.242 -0.066 0.308 -0.086 -0.024 0.11 -0.081 -0.022 0.103 6 C 13 0.3357 0.7333 -0.5913 0.9155 -0.4017 0.0216 0.2217 0.5486 0.8061 -0.0019 -0.0012 0.0031 -1.034 -0.622 1.656 -0.369 -0.222 0.591 -0.345 -0.207 0.552 7 H 1 -0.4662 -0.4074 0.7853 -0.1249 0.9091 0.3974 0.8758 -0.0872 0.4747 -0.0025 -0.0015 0.004 -1.333 -0.786 2.119 -0.476 -0.281 0.756 -0.445 -0.262 0.707 8 H 1 0.5364 0.8055 -0.2517 -0.5358 0.5555 0.6359 0.6521 -0.2062 0.7296 -7.0E-4 -6.0E-4 0.0013 -0.361 -0.327 0.688 -0.129 -0.117 0.245 -0.12 -0.109 0.229 9 H 1 -0.6417 0.7025 0.3077 0.6574 0.7105 -0.251 0.395 -0.0412 0.9178 -6.0E-4 -4.0E-4 0.001 -0.314 -0.215 0.529 -0.112 -0.077 0.189 -0.105 -0.072 0.176 10 H 1 0.9033 0.2987 -0.3078 -0.3626 0.9152 -0.1758 0.2292 0.2704 0.9351 -6.0E-4 -5.0E-4 0.0012 -0.327 -0.29 0.617 -0.117 -0.103 0.22 -0.109 -0.097 0.206 11 H 1 -0.4526 0.2246 0.863 -0.2622 0.8914 -0.3696 0.8523 0.3935 0.3446 -0.0399 -0.0387 0.0786 -5.351 -5.196 10.548 -1.91 -1.854 3.764 -1.785 -1.733 3.518 12 C 13 -0.1389 0.7861 -0.6023 0.1051 0.6164 0.7804 0.9847 0.0451 -0.1682 -0.006 -0.0034 0.0094 -3.214 -1.819 5.034 -1.147 -0.649 1.796 -1.072 -0.607 1.679 13 H 1 -0.6889 0.1965 0.6977 0.5702 -0.4475 0.6889 0.4476 0.8724 0.1962 -0.0069 -0.0028 0.0098 -3.702 -1.511 5.213 -1.321 -0.539 1.86 -1.235 -0.504 1.739 14 H 1 0.4161 0.5737 0.7055 -0.1262 0.8048 -0.58 0.9005 -0.1523 -0.4073 -0.0078 -0.0032 0.0111 -1.048 -0.436 1.484 -0.374 -0.156 0.53 -0.35 -0.145 0.495 15 C 13 0.1788 0.8064 0.5637 0.1734 -0.5898 0.7887 0.9685 -0.0433 -0.2453 -0.2074 -0.192 0.3995 -27.835 -25.768 53.603 -9.932 -9.195 19.127 -9.285 -8.595 17.88 16 C 13 0.2502 0.3423 0.9057 -0.0777 0.9395 -0.3336 0.9651 -0.0131 -0.2616 -0.2059 -0.1897 0.3956 -27.625 -25.455 53.08 -9.857 -9.083 18.94 -9.215 -8.491 17.706 17 C 13 0.9702 -0.0353 -0.2398 -0.0069 0.9849 -0.1728 0.2423 0.1693 0.9553 -0.1444 0.0617 0.0827 -19.381 8.277 11.103 -6.915 2.953 3.962 -6.465 2.761 3.704 18 C 13 0.122 0.9112 0.3936 0.9656 -0.0173 -0.2594 0.2296 -0.4117 0.8819 -0.0277 -0.0034 0.0311 -14.778 -1.839 16.617 -5.273 -0.656 5.929 -4.929 -0.613 5.543 19 H 1 0.9662 -0.0076 -0.2578 0.23 -0.4273 0.8744 0.1168 0.9041 0.4111 -0.1426 0.0609 0.0817 -19.138 8.175 10.963 -6.829 2.917 3.912 -6.384 2.727 3.657 20 C 13 0.2444 0.1492 0.9581 0.9696 -0.0271 -0.2432 -0.0103 0.9884 -0.1513 -0.0275 -0.0037 0.0312 -14.67 -1.957 16.627 -5.235 -0.698 5.933 -4.893 -0.653 5.546 21 H 1 -0.1353 0.7951 -0.5912 0.1955 0.6064 0.7707 0.9713 -0.0112 -0.2375 -0.3048 -0.2857 0.5905 -40.904 -38.338 79.242 -14.595 -13.68 28.276 -13.644 -12.788 26.432 22 C 13 0.9712 -0.0337 -0.2357 0.0338 0.9994 -0.0039 0.2357 -0.0041 0.9718 -0.0067 -0.0025 0.0092 -3.556 -1.346 4.902 -1.269 -0.48 1.749 -1.186 -0.449 1.635 23 H 1 0.9676 -0.0045 -0.2525 0.2432 -0.2526 0.9365 0.068 0.9676 0.2433 -0.0066 -0.0024 0.0091 -3.545 -1.3 4.845 -1.265 -0.464 1.729 -1.182 -0.434 1.616 24 H 1 -0.1344 0.7963 -0.5898 0.9707 -0.014 -0.24 0.1994 0.6047 0.7711 -0.0416 -0.0024 0.0441 -22.212 -1.296 23.508 -7.926 -0.463 8.388 -7.409 -0.432 7.841 25 H 1 PT15534.800S Tue May 5 17:57:24 2026 -10.54622 -10.54562 -10.54487 -10.54465 -10.54439 -10.54406 -10.54177 -10.54104 -0.97351 -0.95697 -0.89231 -0.84917 -0.84623 -0.84132 -0.76942 -0.70008 -0.69191 -0.68152 -0.66079 -0.59555 -0.59145 -0.55238 -0.53645 -0.53152 -0.51480 -0.50214 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2.25494 2.28398 2.31894 2.34790 2.36626 2.40991 2.43401 2.44532 2.46521 2.46976 2.49557 2.50530 2.51989 2.52799 2.54216 2.57533 2.61220 2.61674 2.64356 2.66317 2.66480 2.68962 2.71000 2.71636 2.72889 2.73527 2.74305 2.74903 2.75028 2.76128 2.76749 2.77016 2.78645 2.80234 2.81824 2.84095 2.85171 2.87128 2.88453 2.89444 2.90643 2.92191 2.93148 2.94796 2.97446 2.98160 2.99048 3.00749 3.00998 3.03909 3.05198 3.11352 3.15007 3.16127 3.18576 3.26892 3.32211 3.33545 3.43115 3.44270 3.46227 3.50486 3.54966 3.56073 3.58232 3.60742 3.61387 3.66839 3.75895 3.88774 4.00285 4.04073 4.04718 4.08546 4.08971 4.14606 4.19718 4.19983 4.21368 4.29532 4.39622 4.76229 4.86904 23.71402 23.74445 23.93880 23.95039 24.01536 24.05781 24.06424 24.09940 24.16946 24.18246 24.23783 24.27403 24.30547 -10.55762 -10.55374 -10.54668 -10.54622 -10.54600 -10.54485 -10.54437 -10.54419 -10.54403 -10.54304 -10.54284 -10.54214 -10.54170 -0.97196 -0.95126 -0.88856 -0.84656 -0.84328 -0.83662 -0.76249 -0.69605 -0.68861 -0.67690 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0.58324 0.59080 0.59666 0.60086 0.60604 0.60946 0.61453 0.62092 0.62150 0.63092 0.63473 0.64574 0.65341 0.66279 0.66880 0.67131 0.68537 0.69246 0.71447 0.72702 0.73818 0.74551 0.74674 0.75813 0.76508 0.77206 0.77663 0.77745 0.79120 0.79902 0.80763 0.81143 0.81733 0.82578 0.83465 0.84326 0.85004 0.87027 0.87577 0.88049 0.89333 0.89519 0.89894 0.90195 0.91829 0.92110 0.93615 0.93921 0.95496 0.96304 0.96902 0.98323 1.00515 1.03269 1.04130 1.06352 1.07111 1.08519 1.09906 1.11324 1.11545 1.13888 1.14332 1.15374 1.15906 1.18999 1.20486 1.21782 1.26028 1.28881 1.32166 1.34419 1.41369 1.42395 1.47160 1.50501 1.52548 1.53108 1.54639 1.55785 1.57250 1.58025 1.59014 1.59087 1.60863 1.61350 1.61457 1.62108 1.62437 1.64153 1.67478 1.68487 1.69264 1.69851 1.70477 1.71970 1.72955 1.73480 1.75268 1.76713 1.78148 1.78418 1.79492 1.81565 1.82241 1.84170 1.85343 1.85696 1.88222 1.89075 1.90351 1.92219 1.92911 1.95216 1.96428 1.97605 1.97808 1.98649 1.99155 1.99791 2.00115 2.00926 2.02166 2.04676 2.04910 2.06090 2.07554 2.09263 2.11159 2.13374 2.15497 2.17785 2.21729 2.22519 2.25726 2.29019 2.32286 2.35101 2.36663 2.41283 2.43561 2.44862 2.46755 2.47527 2.49901 2.50801 2.52218 2.52872 2.54653 2.57960 2.61595 2.62115 2.64828 2.66401 2.67108 2.69015 2.71348 2.71838 2.73006 2.73839 2.74698 2.74933 2.75226 2.76272 2.76844 2.77267 2.78974 2.80795 2.82132 2.84550 2.86014 2.87847 2.88624 2.89833 2.90851 2.92135 2.94754 2.94884 2.97756 2.98574 2.99519 3.01104 3.01544 3.04977 3.05970 3.12598 3.15378 3.16481 3.19001 3.26917 3.32428 3.33945 3.43163 3.44324 3.46524 3.51309 3.55373 3.56221 3.58560 3.61049 3.61483 3.66855 3.75956 3.88996 4.00880 4.04653 4.04776 4.08941 4.09356 4.15355 4.19752 4.20021 4.22496 4.30080 4.39829 4.77934 4.86916 23.71432 23.74603 23.94067 23.95185 24.01605 24.05782 24.06439 24.10722 24.16954 24.18248 24.24014 24.27409 24.30815 -2.41083581e-02 -1.31151452e-01 -7.62496528e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0613 -0.3334 -0.1938 0.3904 -82.2330 -72.2684 -72.0089 -4.8342 0.7694 0.2347 -6.7296 3.2350 3.4946 -4.8342 0.7694 0.2347 -339.9472 332.6970 2.3422 -76.4811 119.9465 4.9717 -91.5595 108.5818 10.0938 9.9205 -1927.5466 -1603.8136 -2305.8471 430.7818 -626.2852 327.7877 -196.4657 -501.4867 -139.9852 -543.2994 -689.9723 -665.0265 -57.8795 -208.8237 99.0001 0 -503.0578837 0.781973 0. 0.750622 8.34E-9 1.021E-5 -5.0032796,2.405166,2.5981137,-3.5940833,0.5719959,0.1744594 C01[X(C13H13)] -0.0241084 -0.1311515 -0.0762497 0.000001158 -0.000005428 0.000001357 0.000005281 -0.000001792 0.000010127 -0.000002888 0.000003729 0.000000438 -0.000001946 0.000009232 -0.000002888 -0.000000470 0.000001110 -0.000008709 0.000003625 -0.000005592 -0.000006855 -0.000007132 0.000002761 0.000001620 0.000004401 -0.000000146 -0.000006275 0.000009054 -0.000003134 -0.000000644 0.000004719 -0.000002978 0.000006012 -0.000003130 0.000000598 0.000007490 -0.000046056 -0.000016233 -0.000007584 0.000006258 0.000001820 -0.000004716 0.000001463 0.000013079 0.000001709 0.000049870 0.000010173 0.000011130 -0.000000539 -0.000003898 0.000002481 -0.000009987 -0.000004390 -0.000014479 -0.000000969 0.000014714 -0.000016343 0.000007003 -0.000002853 0.000005620 0.000000507 -0.000003757 0.000012167 -0.000002122 0.000007898 0.000004712 0.000002967 -0.000001615 0.000011163 0.000002634 -0.000010002 -0.000001874 -0.000006452 0.000001284 -0.000007028 0.000000559 -0.000003145 -0.000005738 -0.000017804 -0.000001435 0.000007106 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;12;15;16;17;18;20;22;7;8;9;10;11;13;14;19;21;23;24;25;26/rA:26nC0C0C0C0C0C0H0H0H0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9814,-2.852,-1.9973;.4457,-2.142,-.9197;-.4354,-1.0926,-1.1846;-.7753,-.7595,-2.4931;-.2348,-1.4735,-3.558;.6456,-2.5228,-3.3061;1.664,-3.6748,-1.8063;-.857,-.5321,-.3563;-1.4632,.0569,-2.6801;-.4996,-1.2171,-4.5769;1.0668,-3.0876,-4.1298;.8516,-2.4808,.4909;.1367,-2.0625,1.204;.8593,-3.5665,.6259;2.2741,-1.9429,.8537;2.3345,-.4491,.7433;2.6717,-2.4347,2.2125;2.619,.3528,1.805;2.1178,-.0136,-.2264;2.9472,-1.5959,3.2468;2.7055,-3.5098,2.3584;2.9166,-.1881,3.0808;2.6262,1.4295,1.6738;3.2034,-2.0082,4.2167;3.1354,.4655,3.9147;2.9485,-2.3827,.1007; Gaussian 16 GINC-NODE042 QSB14101 Bn-C6H6 radical ES64L-G16RevC.01 UM062X GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/GenECP 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;12;15;16;17;18;20;22;7;8;9;10;11;13;14;19;21;23;24;25;26/rA:26nC0C0C0C0C0C0H0H0H0H0H0C0H0H0C0C0C0C0H0C0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9814,-2.852,-1.9973;.4457,-2.142,-.9197;-.4354,-1.0926,-1.1846;-.7753,-.7595,-2.4931;-.2348,-1.4735,-3.558;.6456,-2.5228,-3.3061;1.664,-3.6748,-1.8063;-.857,-.5321,-.3563;-1.4632,.0569,-2.6801;-.4996,-1.2171,-4.5769;1.0668,-3.0876,-4.1298;.8516,-2.4808,.4909;.1367,-2.0625,1.204;.8593,-3.5665,.6259;2.2741,-1.9429,.8537;2.3345,-.4491,.7433;2.6717,-2.4347,2.2125;2.619,.3528,1.805;2.1178,-.0136,-.2264;2.9472,-1.5959,3.2468;2.7055,-3.5098,2.3584;2.9166,-.1881,3.0808;2.6262,1.4295,1.6738;3.2034,-2.0082,4.2167;3.1354,.4655,3.9147;2.9485,-2.3827,.1007; Bn-C6H6 radical 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 12 12 12 12 12 12 1 1 1 1 1 12 1 1 12 12 12 12 1 12 1 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 0 1 1 0 0 0 0 1 0 1 0 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16_avx/g16/l101.exe) Structure from the checkpoint file: "BnC6H6_d.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 15 15 15 16 16 17 17 18 18 20 20 22 2 6 7 3 12 4 8 5 9 6 10 11 13 14 15 16 17 26 18 19 20 21 22 23 22 24 25 1.3972 1.3908 1.086 1.3956 1.5065 1.3924 1.0853 1.3913 1.0839 1.3928 1.0835 1.0839 1.0929 1.0941 1.5635 1.499 1.4988 1.1024 1.3607 1.0848 1.3598 1.0855 1.4173 1.0847 1.4179 1.0846 1.0819 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 13 13 14 12 12 12 16 16 17 15 15 18 15 15 20 16 16 22 17 17 22 18 18 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 22 22 22 6 7 7 3 12 12 4 8 8 5 9 9 6 10 10 5 11 11 13 14 15 14 15 15 16 17 26 17 26 26 18 19 19 20 21 21 22 23 23 22 24 24 20 25 25 120.8566 119.3649 119.7774 118.5458 120.3006 121.1243 120.8171 119.2578 119.9251 120.1132 119.8157 120.0711 119.5912 120.2239 120.1846 120.0761 119.8667 120.0566 110.4024 109.913 112.642 107.6987 108.1821 107.8414 111.2488 109.8049 105.1187 112.525 108.8199 109.0304 122.5645 117.2489 120.1727 122.7445 117.0718 120.1589 121.4229 119.4788 119.0968 121.2681 119.5723 119.1577 119.2641 120.3811 120.3459 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D64 D65 D66 D67 6 6 7 7 2 2 7 7 1 1 12 12 1 1 1 3 3 3 2 2 8 8 3 3 9 9 4 4 10 10 2 2 2 13 13 13 14 14 14 12 12 17 17 26 26 12 12 16 16 26 26 15 15 19 19 15 15 21 21 16 16 23 23 17 17 24 24 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 2 2 2 2 6 6 6 6 3 3 3 3 12 12 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 3 12 3 12 5 11 5 11 4 8 4 8 13 14 15 13 14 15 5 9 5 9 6 10 6 10 1 11 1 11 16 17 26 16 17 26 16 17 26 18 19 18 19 18 19 20 21 20 21 20 21 22 23 22 23 22 24 22 24 20 25 20 25 18 25 18 25 -0.0107 -178.0633 -179.6496 2.2978 0.0147 -179.6944 179.6521 -0.057 0.0425 -179.8932 178.0784 -1.8573 -162.6842 -44.0168 76.2602 19.3142 137.9816 -101.7414 -0.0784 179.8485 179.8569 -0.2162 0.0812 179.8788 -179.8455 -0.0479 -0.0497 179.6588 -179.8474 -0.1388 60.6355 -174.1315 -56.9837 -61.6794 63.5537 -179.2985 -177.9024 -52.6693 64.4785 118.8516 -59.7937 -4.847 176.5078 -125.7964 55.5584 -119.5091 58.6819 4.988 -176.821 125.8168 -55.9922 1.9202 -178.5412 -179.4729 0.0657 -2.1888 178.3099 179.6742 0.1728 1.4012 -179.6787 -178.1391 0.781 -1.2678 179.8117 178.2356 -0.6849 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00177 0.00265 0.00394 0.01289 0.01313 0.01584 0.01621 0.01761 0.01797 0.01905 0.02098 0.02217 0.02258 0.02431 0.02486 0.02572 0.02633 0.02844 0.02914 0.04057 0.04312 0.04337 0.04795 0.05211 0.07555 0.10543 0.10726 0.10929 0.11274 0.11392 0.11686 0.11743 0.12123 0.12147 0.12464 0.12597 0.14721 0.16896 0.17154 0.17914 0.19009 0.19071 0.19320 0.19575 0.20482 0.24733 0.25791 0.27753 0.29223 0.30227 0.31736 0.32557 0.33689 0.34329 0.35777 0.35950 0.36044 0.36090 0.36108 0.36195 0.36301 0.36315 0.36515 0.36630 0.37598 0.42082 0.42571 0.46932 0.47927 0.48021 0.51878 0.54599 Angle between quadratic step and forces= 77.96 degrees. 1 2 0.00052176 0.00000017 0.00000010 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 D61 D62 D63 D64 D65 D66 D67 2.64038 2.62819 2.05216 2.63728 2.84688 2.63131 2.05100 2.62911 2.04819 2.63197 2.04760 2.04819 2.06536 2.06752 2.95455 2.83273 2.83229 2.08323 2.57127 2.04996 2.56964 2.05132 2.67835 2.04972 2.67942 2.04966 2.04448 2.10935 2.08331 2.09051 2.06901 2.09964 2.11402 2.10866 2.08144 2.09309 2.09637 2.09118 2.09564 2.08726 2.09830 2.09762 2.09572 2.09207 2.09538 1.92689 1.91834 1.96597 1.87970 1.88813 1.88219 1.94166 1.91646 1.83467 1.96393 1.89927 1.90294 2.13915 2.04638 2.09741 2.14230 2.04329 2.09717 2.11923 2.08530 2.07863 2.11653 2.08693 2.07969 2.08155 2.10105 2.10043 -0.00019 -3.10779 -3.13548 0.04011 0.00026 -3.13626 3.13552 -0.00100 0.00074 -3.13973 3.10805 -0.03242 -2.83937 -0.76824 1.33099 0.33710 2.40823 -1.77572 -0.00137 3.13895 3.13909 -0.00377 0.00142 3.13948 -3.13890 -0.00084 -0.00087 3.13564 -3.13893 -0.00242 1.05829 -3.03917 -0.99455 -1.07651 1.10922 -3.12935 -3.10498 -0.91925 1.12536 2.07435 -1.04360 -0.08460 3.08064 -2.19556 0.96968 -2.08583 1.02419 0.08706 -3.08611 2.19592 -0.97725 0.03351 -3.11613 -3.13239 0.00115 -0.03820 3.11209 3.13591 0.00302 0.02446 -3.13598 -3.10911 0.01363 -0.02213 3.13831 3.11080 -0.01195 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 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0.00008 0.00016 0.00001 0.00008 -0.00098 -0.00079 -0.00074 -0.00056 -0.00106 -0.00087 0.00097 0.00076 0.00075 0.00054 0.00107 0.00085 0.00029 0.00023 0.00010 0.00003 -0.00031 -0.00024 -0.00009 -0.00003 0.00023 0.00002 0.00029 0.00008 -0.00022 -0.00001 -0.00029 -0.00008 0.00000 0.00000 -0.00002 0.00001 -0.00005 -0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00003 -0.00004 0.00025 -0.00004 -0.00007 -0.00008 -0.00001 -0.00002 0.00001 -0.00002 0.00004 -0.00003 -0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00006 0.00006 -0.00004 0.00007 -0.00006 -0.00009 -0.00010 -0.00013 -0.00010 0.00002 0.00015 0.00016 -0.00001 0.00002 -0.00001 -0.00003 0.00006 -0.00004 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00003 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00004 -0.00003 0.00003 0.00019 0.00009 0.00004 0.00020 0.00010 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 0.00002 0.00010 0.00015 0.00001 0.00008 0.00016 0.00001 0.00008 -0.00098 -0.00079 -0.00074 -0.00056 -0.00106 -0.00087 0.00097 0.00076 0.00075 0.00054 0.00107 0.00085 0.00029 0.00023 0.00010 0.00003 -0.00031 -0.00024 -0.00009 -0.00003 0.00023 0.00002 0.00029 0.00008 -0.00022 -0.00001 -0.00029 -0.00008 2.64038 2.62820 2.05214 2.63729 2.84683 2.63130 2.05098 2.62911 2.04817 2.63197 2.04757 2.04817 2.06532 2.06748 2.95480 2.83269 2.83222 2.08315 2.57125 2.04994 2.56965 2.05130 2.67838 2.04970 2.67942 2.04963 2.04446 2.10935 2.08330 2.09051 2.06900 2.09965 2.11402 2.10866 2.08143 2.09309 2.09637 2.09117 2.09564 2.08726 2.09831 2.09762 2.09572 2.09206 2.09539 1.92695 1.91840 1.96594 1.87976 1.88807 1.88209 1.94156 1.91633 1.83457 1.96395 1.89942 1.90310 2.13914 2.04640 2.09739 2.14227 2.04335 2.09713 2.11920 2.08531 2.07865 2.11652 2.08692 2.07972 2.08155 2.10104 2.10044 -0.00017 -3.10776 -3.13547 0.04013 0.00025 -3.13627 3.13552 -0.00099 0.00072 -3.13974 3.10801 -0.03244 -2.83935 -0.76805 1.33108 0.33714 2.40843 -1.77562 -0.00135 3.13896 3.13910 -0.00378 0.00141 3.13947 -3.13889 -0.00083 -0.00086 3.13564 -3.13893 -0.00242 1.05846 -3.03914 -0.99446 -1.07635 1.10923 -3.12927 -3.10483 -0.91924 1.12545 2.07337 -1.04439 -0.08534 3.08009 -2.19662 0.96880 -2.08486 1.02495 0.08781 -3.08557 2.19698 -0.97639 0.03380 -3.11590 -3.13230 0.00118 -0.03851 3.11185 3.13581 0.00299 0.02469 -3.13596 -3.10882 0.01371 -0.02235 3.13830 3.11051 -0.01203 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.002959 0.000522 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.641762e-08 C-PCM UFF Total charges None Matrix inversion Benzene 2.270600 2.253301 0.000000 1.397228 0.000000 2.400736 1.395590 0.000000 2.776789 2.424373 1.392427 0.000000 2.411554 2.805402 2.412120 1.391263 0.000000 1.390780 2.424841 2.777629 2.406067 1.392776 0.000000 1.085957 2.149338 3.385512 3.862730 3.394106 2.147958 0.000000 3.384491 2.146210 1.085342 2.150501 3.394715 3.862970 4.281861 0.000000 3.860631 3.402628 2.148110 1.083858 2.149775 3.390296 4.946571 2.472777 0.000000 3.394278 3.888941 3.395226 2.151130 1.083541 2.152076 4.289298 4.290760 2.479791 0.000000 2.147169 3.403559 3.861463 3.389950 2.150979 1.083854 2.469845 4.946804 4.288406 2.480423 0.000000 2.519094 1.506505 2.527992 3.809758 4.311460 3.802881 2.713432 2.726614 4.674793 5.394972 4.665343 0.000000 3.403680 2.147572 2.640659 4.024690 4.812604 4.562027 3.740831 2.400786 4.705054 5.876921 5.510438 1.092940 0.000000 2.721432 2.142273 3.327788 4.503258 4.804426 4.073757 2.564062 3.621864 5.427037 5.868163 4.784180 1.094082 1.765952 0.000000 3.259686 2.554908 3.495533 4.679771 5.096842 4.504714 3.232208 3.641142 5.518508 6.140968 5.253852 1.563482 2.169195 2.165565 0.000000 3.887806 3.032894 3.435510 4.499017 5.113803 4.852822 4.165853 3.376597 5.137849 6.076643 5.684611 2.527906 2.765020 3.450775 1.499015 0.000000 4.555601 3.853777 4.795339 6.068850 6.532252 5.879479 4.324810 4.761299 6.873337 7.591827 6.574702 2.505743 2.753511 2.661433 1.498784 2.492942 0.000000 5.235442 4.286152 4.511767 5.588590 6.343564 6.187655 5.493158 4.187696 6.071866 7.274510 7.033289 3.588873 3.515214 4.455115 2.508805 1.360655 2.817619 0.000000 3.533262 2.793994 2.932820 3.750305 4.331927 4.236545 4.013225 3.022511 4.341594 5.217873 5.078421 2.864426 3.188837 3.864341 2.216504 1.084794 3.480854 2.124121 0.000000 5.739490 4.890302 5.597475 6.892215 7.512945 7.006897 5.612595 5.346516 7.570374 8.557642 7.757192 3.573392 3.505631 3.887359 2.510002 2.820984 1.359793 2.446208 3.905632 0.000000 4.730438 4.209966 5.316079 6.573994 6.913453 6.107726 4.296104 5.378417 7.448885 7.976709 6.705236 2.825464 3.166407 2.532446 2.214851 3.480519 1.085513 3.903029 4.387438 2.123801 0.000000 6.052105 5.091850 5.499756 6.710083 7.460333 7.169441 6.132628 5.115853 7.240871 8.448024 7.988793 4.028428 3.842356 4.655411 2.907214 2.423017 2.420933 1.417320 3.406712 1.417889 3.405888 0.000000 5.874855 4.923062 4.889294 5.807400 6.632081 6.659110 6.252258 4.483577 6.128942 7.473060 7.517833 4.454137 4.314239 5.401905 3.488485 2.116703 3.901809 1.084667 2.439656 3.424941 4.987155 2.163436 0.000000 6.652999 5.831428 6.576687 7.900066 8.517785 7.962401 6.436076 6.291088 8.579478 9.574197 8.682938 4.431216 4.299317 4.562577 3.489634 3.905183 2.116891 3.425252 4.989746 1.084632 2.440449 2.164579 4.314769 0.000000 7.113156 6.115962 6.417239 7.606230 8.423705 8.201802 7.213623 5.930931 8.050175 9.388904 9.034221 5.061502 4.767701 5.679277 3.988957 3.396492 3.394602 2.174926 4.291106 2.175066 4.290654 1.081891 2.492020 2.492993 0.000000 2.913925 2.713468 3.842767 4.819653 4.934165 4.114516 2.637394 4.256190 5.757362 5.926872 4.683422 2.135146 3.037414 2.457992 1.102399 2.128030 2.130525 3.239791 2.531666 3.242941 2.535096 3.701093 4.136601 4.140834 4.763794 0.000000 2.1991488 0.4246811 0.3884572 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. 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= 390 390 390 390 390 MxSgAt= 26 MxSgA2= 26. 1 open 1 1 1 -503.057883654847 -503.057883655 1 0.7820 5.008951819770e+02 -2.577919973906e+03 8.681195319082e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 4294967296 LenX= 4294656456 LenY= 4294503915 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7820 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: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2706, EpsInf= 2.2533) 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. 8043 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 4294967296 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 910000000 NMat= 78 IRICut= 195 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 3.70D-14 1.23D-09 XBig12= 2.38D+02 3.53D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 3.70D-14 1.23D-09 XBig12= 2.14D+01 4.37D-01. 78 vectors produced by pass 2 Test12= 3.70D-14 1.23D-09 XBig12= 5.28D-01 1.11D-01. 78 vectors produced by pass 3 Test12= 3.70D-14 1.23D-09 XBig12= 5.94D-03 1.03D-02. 78 vectors produced by pass 4 Test12= 3.70D-14 1.23D-09 XBig12= 3.52D-05 4.40D-04. 78 vectors produced by pass 5 Test12= 3.70D-14 1.23D-09 XBig12= 2.79D-07 4.65D-05. 78 vectors produced by pass 6 Test12= 3.70D-14 1.23D-09 XBig12= 2.24D-09 3.06D-06. 36 vectors produced by pass 7 Test12= 3.70D-14 1.23D-09 XBig12= 1.68D-11 2.87D-07. 3 vectors produced by pass 8 Test12= 3.70D-14 1.23D-09 XBig12= 1.14D-13 2.12D-08. 2 vectors produced by pass 9 Test12= 3.70D-14 1.23D-09 XBig12= 7.45D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 587 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.52 Bohr**3. 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