Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 15-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 26 26 49 50 227 (5D, 7F) def2SVP 72 72 C1[X(C6H17BIS)] C1[X(C6H17BIS)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 241.84467 0 2 AuxInfo=1/0/N:14,18,22,13;1,6,10,5;26/E:(1,2,3);(1,2);/CRV:2*4.3;/rA:26nCHHHS3CHHHBHHC3CHHHCHHHCHHHI0/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;s10;s10;;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;;/rC:3.9305,.356,1.4127;2.9712,.4091,1.9452;4.5288,-.4731,1.8091;4.4854,1.2985,1.506;3.629,.0065,-.3323;2.7003,1.5187,-.7739;2.3447,1.3745,-1.8017;1.8388,1.6367,-.1034;3.3808,2.3806,-.7266;2.4626,-1.4626,-.3187;2.45,-2.0579,-1.3658;2.2453,-1.8889,.788;-2.878,.4064,.1122;-3.2212,.4746,1.5957;-2.5534,1.1607,2.1369;-4.2552,.8452,1.7117;-3.1604,-.5142,2.0731;-3.785,-.576,-.6198;-4.8304,-.2273,-.5454;-3.5278,-.6505,-1.6864;-3.732,-1.583,-.1812;-2.9242,1.787,-.5323;-2.2537,2.4957,-.0245;-2.6468,1.749,-1.5958;-3.9524,2.1848,-.4638;-.2233,-.6233,.0482; /usr/local/CompChem/Gaussian/g16/g16 Output=SMe2_Bh2_tBuI_TS_2.log chk=SMe2_Bh2_tBuI_TS_2.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=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=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 12 1 1 1 32 12 1 1 1 11 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 127 12.0000000 1.0078250 1.0078250 1.0078250 31.9720718 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 0 1 1 1 0 0 1 1 1 3 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 5 -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 /usr/local/CompChem/Gaussian/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 1 1 1 1 5 5 6 6 6 10 10 10 12 13 13 13 13 14 14 14 18 18 18 22 22 22 2 3 4 5 6 10 7 8 9 11 12 26 26 14 18 22 26 15 16 17 19 20 21 23 24 25 1.0984 1.0966 1.0977 1.805 1.8287 1.8759 1.0971 1.0981 1.0991 1.2045 1.2057 2.8378 2.8711 1.5243 1.5243 1.5243 2.8481 1.0998 1.1046 1.0997 1.1046 1.0997 1.0997 1.0999 1.0998 1.1046 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 4 1 1 6 5 5 5 7 7 8 5 5 5 11 11 14 14 14 18 18 22 13 13 13 15 15 16 13 13 13 19 19 20 13 13 13 23 23 24 12 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 26 3 4 5 4 5 5 6 10 10 7 8 9 8 9 9 11 12 26 12 26 18 22 26 22 26 26 15 16 17 16 17 17 19 20 21 20 21 21 23 24 25 24 25 25 13 109.7398 111.0286 109.4005 110.0342 107.1105 109.4417 99.0993 104.3888 109.4874 106.3884 109.8681 108.8837 109.3793 110.1267 112.0348 112.784 113.3019 110.966 128.4122 104.3962 111.234 111.359 104.351 111.2611 108.1091 110.2604 111.7233 109.1455 111.7113 107.9029 108.2873 107.9272 109.1105 111.731 111.7169 107.9439 107.9294 108.2674 111.7059 111.7151 109.1627 108.3544 107.8616 107.8954 162.7497 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A46 A47 10 10 26 26 13 13 8 8 -1 -2 176.0391 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.4009 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 2 2 3 3 4 4 1 1 1 10 10 10 1 1 1 6 6 6 5 5 5 11 11 11 18 18 18 22 22 22 26 26 26 14 14 14 22 22 22 26 26 26 14 14 14 18 18 18 26 26 26 14 18 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 26 26 26 6 10 6 10 6 10 7 8 9 7 8 9 11 12 26 11 12 26 14 18 22 14 18 22 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 12 12 12 63.2716 -49.6755 -177.8419 69.2109 -58.5816 -171.5287 -173.2092 -54.9124 68.1269 -64.3261 53.9707 177.01 -160.4586 -4.3014 82.8147 94.2354 -109.6074 -22.4913 -90.8599 148.9552 28.9304 149.2772 29.0923 -90.9325 178.4423 -62.3091 56.9622 -56.8302 62.4184 -178.3103 62.1073 -178.6441 -59.3728 62.1568 -178.5617 -57.0979 -62.6257 56.6557 178.1196 176.1634 -64.5551 56.9087 56.6545 178.2116 -62.5431 -178.6331 -57.0761 62.1692 -58.6892 62.8679 -177.8868 17.358 -101.1314 137.0392 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 237 A 227 A 398 237 664.1540902659 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 77 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00297 0.00015 0.00096 0.00236 0.00248 0.00287 0.00318 0.00349 0.00389 0.00402 0.00961 0.01865 0.02965 0.03752 0.04262 0.04276 0.04384 0.04432 0.04506 0.04557 0.04560 0.04730 0.04936 0.05363 0.05523 0.05601 0.05717 0.06719 0.08451 0.10150 0.10523 0.10712 0.10992 0.11040 0.11561 0.11774 0.11803 0.12277 0.13471 0.13672 0.13837 0.13872 0.13985 0.14860 0.15061 0.15783 0.16047 0.16244 0.17847 0.21559 0.22887 0.24103 0.24740 0.24901 0.28485 0.28656 0.31330 0.33202 0.33241 0.33490 0.34436 0.34613 0.34667 0.34690 0.34735 0.34828 0.34987 0.35118 0.35318 0.35338 0.35652 0.35680 4.270099682e-12 0.00000000e+00 Linear search 1 2 0.00014102 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 2.07562 2.07223 2.07429 3.41121 3.45520 3.54620 2.07320 2.07510 2.07691 2.27619 2.27862 6.10830 6.28284 2.88032 2.88016 2.88013 4.23060 2.07807 2.08748 2.07814 2.08746 2.07860 2.07828 2.07805 2.07836 2.08755 1.91518 1.93772 1.90964 1.92045 1.86928 1.91027 1.72961 1.82118 1.91246 1.85724 1.91809 1.89967 1.90864 1.92220 1.95543 1.96838 1.97676 1.91810 2.23868 1.77310 1.94201 1.94245 1.87480 1.94249 1.88044 1.87807 1.94967 1.90485 1.94996 1.88358 1.88954 1.88395 1.90545 1.94972 1.94957 1.88225 1.88305 1.89145 1.94951 1.95004 1.90517 1.88987 1.88360 1.88335 2.78257 3.12226 3.13744 1.10127 -0.87147 -3.10708 1.20337 -1.02560 -2.99834 -3.02323 -0.95851 1.18888 -1.12324 0.94148 3.08887 -2.79395 -0.07585 1.52456 1.65107 -1.91402 -0.31361 2.46784 0.37586 -1.71601 0.38166 -1.71031 2.48100 3.11252 -1.08921 0.99287 -0.99333 1.08812 -3.11298 1.05828 3.13973 -1.06137 1.08720 -3.11577 -0.99392 -1.09011 0.99010 3.11196 3.13802 -1.06495 1.05691 0.99359 3.11360 -1.08799 -3.11253 -0.99252 1.08907 -1.05605 1.06396 -3.13763 -1.89327 2.29605 0.19982 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00022 0.00005 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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 -0.00004 0.00001 0.00005 0.00000 -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 -0.00001 -0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00008 -0.00004 0.00002 -0.00008 -0.00008 -0.00009 -0.00007 -0.00010 -0.00011 -0.00009 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00024 -0.00023 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00022 0.00005 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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 -0.00004 0.00001 0.00005 0.00000 -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 -0.00001 -0.00004 0.00004 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00008 -0.00004 0.00002 -0.00008 -0.00008 -0.00009 -0.00007 -0.00010 -0.00011 -0.00009 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00024 -0.00023 2.07562 2.07223 2.07429 3.41121 3.45521 3.54619 2.07320 2.07509 2.07691 2.27619 2.27863 6.10853 6.28289 2.88032 2.88016 2.88013 4.23057 2.07807 2.08748 2.07814 2.08746 2.07860 2.07828 2.07805 2.07836 2.08755 1.91518 1.93772 1.90964 1.92045 1.86928 1.91026 1.72961 1.82118 1.91246 1.85724 1.91809 1.89967 1.90864 1.92220 1.95543 1.96839 1.97677 1.91806 2.23870 1.77315 1.94202 1.94245 1.87481 1.94248 1.88044 1.87807 1.94967 1.90485 1.94996 1.88358 1.88954 1.88395 1.90544 1.94972 1.94957 1.88225 1.88305 1.89145 1.94951 1.95004 1.90517 1.88987 1.88360 1.88335 2.78255 3.12222 3.13748 1.10130 -0.87144 -3.10705 1.20340 -1.02557 -2.99831 -3.02323 -0.95850 1.18888 -1.12323 0.94149 3.08887 -2.79399 -0.07583 1.52449 1.65103 -1.91400 -0.31368 2.46776 0.37577 -1.71608 0.38156 -1.71043 2.48091 3.11252 -1.08922 0.99287 -0.99334 1.08811 -3.11299 1.05828 3.13972 -1.06138 1.08722 -3.11575 -0.99389 -1.09008 0.99013 3.11199 3.13805 -1.06492 1.05694 0.99360 3.11361 -1.08798 -3.11253 -0.99252 1.08907 -1.05605 1.06396 -3.13763 -1.89351 2.29581 0.19958 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000450 0.000141 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.322824e-10 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 1 1 1 1 5 5 6 6 6 10 10 10 12 13 13 13 13 14 14 14 18 18 18 22 22 22 2 3 4 5 6 10 7 8 9 11 12 26 26 14 18 22 26 15 16 17 19 20 21 23 24 25 1.0984 1.0966 1.0977 1.8051 1.8284 1.8766 1.0971 1.0981 1.0991 1.2045 1.2058 3.2324 3.3247 1.5242 1.5241 1.5241 2.2387 1.0997 1.1046 1.0997 1.1046 1.0999 1.0998 1.0997 1.0998 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 1 1 6 5 5 5 7 7 8 5 5 5 11 11 14 14 14 18 18 22 13 13 13 15 15 16 13 13 13 19 19 20 13 13 13 23 23 24 12 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 26 3 4 5 4 5 5 6 10 10 7 8 9 8 9 9 11 12 26 12 26 18 22 26 22 26 26 15 16 17 16 17 17 19 20 21 20 21 21 23 24 25 24 25 25 13 109.7318 111.0233 109.4145 110.034 107.1016 109.4501 99.0995 104.3457 109.5759 106.4123 109.8984 108.8432 109.3569 110.1338 112.0378 112.7799 113.2599 109.8988 128.2671 101.591 111.2693 111.2943 107.4184 111.2965 107.7412 107.6053 111.7079 109.14 111.7245 107.9213 108.2629 107.9424 109.1741 111.7108 111.7019 107.8452 107.8909 108.3718 111.6987 111.7291 109.1582 108.2814 107.9224 107.9078 159.4293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 10 26 13 8 -1 178.8926 -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 2 2 3 3 4 4 1 1 1 10 10 10 1 1 1 6 6 6 5 5 5 11 11 11 18 18 18 22 22 22 26 26 26 14 14 14 22 22 22 26 26 26 14 14 14 18 18 18 26 26 26 14 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 26 26 6 10 6 10 6 10 7 8 9 7 8 9 11 12 26 11 12 26 14 18 22 14 18 22 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 12 12 63.0981 -49.9315 -178.0223 68.948 -58.7627 -171.7924 -173.2181 -54.9183 68.1177 -64.3568 53.9431 176.979 -160.0816 -4.3458 87.3511 94.5991 -109.6652 -17.9683 141.3966 21.5354 -98.32 21.8674 -97.9938 142.1508 178.3344 -62.4073 56.8874 -56.9137 62.3445 -178.3607 60.6351 179.8934 -60.8119 62.2917 -178.5207 -56.9472 -62.4589 56.7287 178.3022 179.7954 -61.017 60.5565 56.9285 178.3961 -62.3373 -178.3349 -56.8673 62.3993 -60.507 60.9606 -179.7728 -108.4764 131.5539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0162129771 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 0 241.84467 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2.764340 3.483283 0.000000 7.147700 6.204424 7.642540 7.891671 7.119581 6.775316 6.901240 5.846432 7.668132 6.002296 6.529281 5.560397 2.184359 2.765569 2.558717 3.122236 3.779400 3.483157 3.786157 3.778333 4.340606 1.099656 0.000000 6.495875 5.501174 7.164574 7.039231 6.655393 5.988491 6.250056 4.939529 6.712991 5.990757 6.713810 5.641341 2.184865 3.483608 3.779795 3.784990 4.341344 2.765628 3.123683 2.557206 3.779338 1.099823 1.782585 0.000000 8.115998 7.166717 8.775477 8.699604 8.050248 7.318611 7.371499 6.327619 8.095815 7.194438 7.709053 6.928712 2.155986 2.772011 3.122277 2.568213 3.785235 2.772512 2.570376 3.120971 3.785810 1.104685 1.782474 1.782444 0.000000 4.850652 4.217362 5.479524 5.619229 4.254275 3.889453 3.838823 3.202800 4.913661 3.232375 3.669286 3.324735 2.238735 3.062355 3.198749 4.079969 3.200837 3.068275 4.084707 3.210604 3.205661 3.065747 3.201749 3.206940 4.082714 0.000000 C6H17BIS(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 0 241.84467 AuxInfo=1/0/N:14,18,22,13,26;1,6,10,5/E:(1,2,3);(1,2)/CRV:;4.3/rA:26nCHHHS3CHHHBHHCCHHHCHHHCHHHI/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;s10;s10;;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s13;/rC:3.9556,.3315,1.3998;3.0077,.3842,1.9522;4.5548,-.5081,1.772;4.52,1.268,1.4959;3.6169,.01,-.3439;2.6873,1.533,-.7434;2.3101,1.4066,-1.7659;1.84,1.6453,-.0541;3.3735,2.3902,-.6966;2.4451,-1.4557,-.3274;2.4137,-2.0395,-1.3805;2.2509,-1.8976,.7776;-2.7058,.3355,.1084;-3.5825,-.5416,-.7777;-3.5561,-1.5944,-.4614;-4.6286,-.1928,-.711;-3.2751,-.4908,-1.8324;-2.7175,1.7847,-.3634;-3.7458,2.1817,-.2903;-2.0663,2.4194,.2554;-2.3946,1.874,-1.4109;-3.1146,.2267,1.5726;-3.08,-.8133,1.9282;-2.4683,.8351,2.2221;-4.1511,.591,1.6876;-.6063,-.4219,-.0665; 1.9106414 0.3273803 0.3171692 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 235 234 234 234 235 MxSgAt= 26 MxSgA2= 26. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 235 235 235 235 235 MxSgAt= 26 MxSgA2= 26. 1 0.8135 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 Direct CPHF calculation. 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. Defaulting to unpruned grid for atomic number 53. 7833 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1358130487. 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 75 vectors produced by pass 0 Test12= 2.17D-14 1.23D-09 XBig12= 1.02D-01 6.85D-02. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 2.17D-14 1.23D-09 XBig12= 9.36D-03 2.96D-02. 75 vectors produced by pass 2 Test12= 2.17D-14 1.23D-09 XBig12= 2.21D-04 4.98D-03. 75 vectors produced by pass 3 Test12= 2.17D-14 1.23D-09 XBig12= 3.04D-06 2.55D-04. 75 vectors produced by pass 4 Test12= 2.17D-14 1.23D-09 XBig12= 3.87D-08 3.22D-05. 75 vectors produced by pass 5 Test12= 2.17D-14 1.23D-09 XBig12= 4.09D-10 3.70D-06. 75 vectors produced by pass 6 Test12= 2.17D-14 1.23D-09 XBig12= 4.60D-12 2.88D-07. 34 vectors produced by pass 7 Test12= 2.17D-14 1.23D-09 XBig12= 3.72D-14 2.13D-08. 3 vectors produced by pass 8 Test12= 2.17D-14 1.23D-09 XBig12= 3.06D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 562 with 81 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 232.713 -18.141 140.565 -9.024 2.518 128.528 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 H H H S C H H H B H H C C H H H C H H H C H H H I 13 1 1 1 33 13 1 1 1 11 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 0.00086 -0.00005 -0.00007 0.00022 -0.00290 0.03230 -0.00029 -0.00030 0.00027 0.03547 -0.00341 -0.00677 0.37163 -0.01483 0.00244 0.01470 0.00251 -0.01518 0.01456 0.00242 0.00251 -0.01640 0.00236 0.00244 0.01404 0.00022 0.97186 -0.20362 -0.29168 0.98217 -0.99533 36.31552 -1.29651 -1.35462 1.18990 50.88119 -15.23358 -30.27591 417.78635 -16.67271 10.89418 65.68607 11.23057 -17.06752 65.07351 10.83034 11.24099 -18.43615 10.53706 10.92732 62.73998 0.19666 0.34678 -0.07266 -0.10408 0.35046 -0.35516 12.95828 -0.46263 -0.48336 0.42458 18.15567 -5.43572 -10.80320 149.07656 -5.94924 3.88731 23.43842 4.00735 -6.09012 23.21984 3.86454 4.01106 -6.57848 3.75988 3.89914 22.38719 0.07017 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14 C 13 0.4479 0.8483 -0.2824 0.8924 -0.4434 0.0834 0.0544 0.2894 0.9557 -0.0085 -0.0066 0.0151 -4.556 -3.498 8.054 -1.626 -1.248 2.874 -1.52 -1.167 2.686 15 H 1 0.3034 0.9489 0.0863 0.7433 -0.2924 0.6016 -0.5961 0.1184 0.7941 -0.0074 -0.004 0.0114 -3.948 -2.128 6.076 -1.409 -0.759 2.168 -1.317 -0.71 2.027 16 H 1 0.0382 0.8903 0.4539 0.9813 -0.119 0.151 -0.1884 -0.4396 0.8782 -0.0086 -0.0066 0.0152 -4.592 -3.537 8.129 -1.639 -1.262 2.901 -1.532 -1.18 2.712 17 H 1 0.6914 -0.64 -0.3351 -0.1298 -0.5663 0.8139 0.7107 0.5193 0.4746 -0.0131 -0.0108 0.0239 -1.76 -1.452 3.212 -0.628 -0.518 1.146 -0.587 -0.484 1.071 18 C 13 -0.0943 -0.5963 0.7972 -0.4926 0.7238 0.4831 0.8651 0.3471 0.362 -0.0074 -0.004 0.0114 -3.932 -2.137 6.069 -1.403 -0.762 2.165 -1.312 -0.713 2.024 19 H 1 0.3824 0.7421 -0.5504 0.8481 -0.5184 -0.1098 0.3668 0.4248 0.8276 -0.0086 -0.0064 0.015 -4.599 -3.413 8.012 -1.641 -1.218 2.859 -1.534 -1.139 2.672 20 H 1 0.295 -0.354 0.8875 0.8463 -0.3344 -0.4147 0.4436 0.8734 0.2009 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0.001952121 -0.000554718 0.000143972 -0.000508308 0.000316946 0.000118760 0.000261533 0.000161720 -0.000468305 -0.001022975 0.003172040 0.017436964 0.002991314 0.001767456 -0.003259990 -0.003810283 -0.000656579 0.000326766 0.000171321 0.000018756 -0.002397238 0.000154162 0.001480023 -0.002050106 0.000091887 -0.040716825 -0.000715688 0.006113690 0.001714985 0.000326108 0.002195040 0.014472128 -0.006017190 -0.002367196 -0.037420032 0.012474599 0.004273550 0.012625158 -0.004114944 -0.006390394 0.000233830 0.000325468 0.000853188 -0.001583821 0.000575931 0.000419884 -0.000100582 -0.000424817 0.000766133 0.015910378 -0.000819284 0.001588827 -0.001505087 0.000420361 -0.000002378 -0.000098552 -0.000446672 -0.000764565 -0.000286912 -0.000824212 -0.000048516 0.013075587 -0.009882909 0.001499069 0.000393559 0.000874108 0.000068351 0.000202836 0.000389031 -0.000773025 -0.001339164 0.000567217 0.000052862 0.019577959 -0.000386246 -0.007765295 0.040716825 0.008090080 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.8270 0.8154 0.7929 0.7765 0.7685 0.7633 0.7681 0.7624 0.7632 0.7597 0.7584 0.7566 0.7574 0.7573 0.7565 0.7565 0.7561 0.7567 0.7568 0.7573 0.7568 0.7566 0.7570 0.7576 0.7571 0.7580 0.7580 0.7576 0.7583 0.7583 0.7592 0.7600 0.7608 0.7612 0.7605 0.7585 0.7577 0.7570 0.7573 0.7572 0.7585 0.7589 0.7602 0.7604 0.7603 0.7633 0.7596 0.7584 0.7614 0.7597 0.7573 0.7586 0.7586 0.7593 0.7584 0.7587 0.7588 0.7588 0.7588 0.7591 0.7586 0.7610 0.7592 0.7587 0.7582 0.7587 0.7588 0.7587 0.7588 0.7589 0.7589 0.7588 0.7588 0.7588 0.7588 open 1 1 1 -959.238584033921 -959.238584803101 -0.000000769180 -959.238584848463 -0.000000045362 -959.238584849390 -0.000000000927 -959.238584849667 -0.000000000277 -959.238584849711 -0.000000000044 -959.238584849731 -0.000000000021 -959.238584849742 -0.000000000011 -959.238584849736 0.000000000006 -959.238584850 9 0.7588 7.704435847633e+02 -3.542095383971e+03 1.133089573908e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572745488 LenY= 1572688878 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. 0.7588 (Enter /usr/local/CompChem/Gaussian/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 H H H S C H H H B H H C C H H H C H H H C H H H I 13 1 1 1 33 13 1 1 1 11 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 0.00309 -0.00025 -0.00018 0.00063 -0.00709 0.11727 -0.00080 -0.00079 0.00098 0.10649 -0.00752 -0.01042 0.06534 -0.00344 0.00030 0.00201 0.00028 -0.00419 0.00168 0.00025 0.00025 -0.00346 0.00030 0.00028 0.00201 0.00020 3.47211 -1.13577 -0.80245 2.82341 -2.43552 131.83783 -3.58654 -3.52896 4.36336 152.74352 -33.60219 -46.57531 73.45008 -3.86684 1.33725 8.97993 1.27364 -4.71005 7.51722 1.13198 1.13474 -3.89043 1.33969 1.27220 8.96664 0.17799 1.23893 -0.40527 -0.28633 1.00746 -0.86905 47.04302 -1.27977 -1.25922 1.55695 54.50269 -11.99010 -16.61923 26.20881 -1.37978 0.47716 3.20426 0.45447 -1.68066 2.68233 0.40392 0.40490 -1.38820 0.47803 0.45395 3.19952 0.06351 1.15817 -0.37885 -0.26767 0.94179 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1.62129 1.62339 1.62521 1.66746 1.66769 1.70854 1.76674 1.79571 1.79876 1.80347 1.84143 1.84225 1.84466 1.86238 1.89349 1.89460 1.89572 1.91486 1.91676 1.93007 1.93379 1.94452 1.96009 1.99879 1.99885 2.00669 2.01090 2.02245 2.03590 2.04910 2.07693 2.08229 2.13427 2.21327 2.23836 2.23925 2.25009 2.26040 2.28034 2.28101 2.43583 2.47078 2.47221 2.47310 2.47856 2.48691 2.49442 2.53048 2.61962 2.62113 2.66816 2.67001 2.70685 2.71084 2.71149 2.74690 2.79152 2.79600 2.93812 2.94433 2.94562 2.95517 2.96417 2.97809 2.99723 3.01829 3.01917 3.03490 3.13927 3.14014 18.93176 18.99816 19.63555 56.66769 -89.07584 -10.34817 -10.33981 -10.33922 -10.29467 -10.29311 -10.29204 -8.12350 -6.92575 -6.82131 -6.07707 -6.07481 -6.06936 -4.94780 -4.93329 -4.93298 -1.98114 -1.97723 -1.97694 -1.96474 -1.96474 -0.94578 -0.90973 -0.82133 -0.77948 -0.77815 -0.75071 -0.73960 -0.61989 -0.58555 -0.55703 -0.53984 -0.53728 -0.52724 -0.52664 -0.52010 -0.51713 -0.47716 -0.47379 -0.47256 -0.44871 -0.43779 -0.42138 -0.42124 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1.89595 1.89933 1.91547 1.91731 1.93018 1.93506 1.95196 1.96196 1.99910 1.99918 2.00752 2.01541 2.02599 2.03888 2.05311 2.08132 2.08344 2.13727 2.21545 2.23965 2.24055 2.25195 2.26146 2.28179 2.28247 2.43629 2.47154 2.47262 2.47384 2.47937 2.48885 2.49590 2.53056 2.62104 2.62255 2.67014 2.67685 2.71100 2.71196 2.71308 2.74875 2.79294 2.79695 2.93933 2.94530 2.94659 2.95604 2.96542 2.97812 2.99882 3.01890 3.01979 3.03507 3.13971 3.14058 18.93211 18.99852 19.63451 56.66775 2-A. 4.34759108e-01 1.71479155e+00 5.20646141e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1050 4.3586 1.3234 4.6872 -72.0724 -91.3748 -86.9522 9.0396 5.0864 -1.5890 11.3941 -7.9083 -3.4858 9.0396 5.0864 -1.5890 -9.0535 4.8129 -0.6780 -15.0788 27.0207 25.6076 -3.7538 0.6653 1.3984 -3.8376 -3777.6505 -605.6106 -436.8065 119.2434 123.2435 90.7819 -6.5187 18.9091 -7.6191 -762.1550 -715.4499 -172.0312 -13.7936 4.5881 20.4540 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -959.2385848 0.758784 0. 0.750054 5.945E-9 5.473E-7 5.1686449,-1.4271553,-3.7414896,-7.2766386,6.55562,0.2960553 C01 [X(C6H17B1I1S1)] 0.1191813 -1.0569163 1.5064268 0.000000376 0.000000471 0.000000759 0.000000350 0.000000481 0.000000152 0.000000512 0.000000659 0.000000810 -0.000000003 0.000000441 0.000000686 -0.000000802 -0.000000035 0.000001077 -0.000000284 0.000000449 -0.000000080 -0.000000553 0.000000150 0.000000684 -0.000000155 0.000000171 0.000000134 -0.000000480 0.000000132 0.000000533 0.000000533 0.000001051 0.000000775 0.000000212 0.000000532 0.000000718 0.000001078 -0.000000068 0.000000270 0.000000326 0.000000528 -0.000000417 0.000000501 0.000000167 -0.000000559 0.000000189 -0.000000163 -0.000000505 -0.000000180 -0.000000519 -0.000000717 -0.000000359 -0.000000327 -0.000000298 -0.000000211 -0.000001162 -0.000000504 -0.000000450 -0.000000925 -0.000000728 -0.000000168 -0.000000446 -0.000000381 -0.000000723 -0.000000486 -0.000000421 0.000000672 -0.000000563 -0.000000379 0.000000593 -0.000000157 -0.000000503 0.000000203 -0.000000363 -0.000000689 0.000000213 -0.000000348 -0.000000854 -0.000001389 0.000000328 0.000000433 241.84467 AuxInfo=1/0/N:14,18,22,13,26;1,6,10,5/E:(1,2,3);(1,2)/CRV:;4.3/rA:26nCHHHS3CHHHBHHCCHHHCHHHCHHHI/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;s10;s10;;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s13;/rC:3.6555,-1.4594,.153;2.6477,-1.8418,-.0582;4.3156,-1.6656,-.698;4.0653,-1.9122,1.0652;3.5878,.3336,.3501;2.5102,.422,1.8246;2.2863,1.4845,1.9817;1.5755,-.1232,1.6377;3.0571,.0189,2.6885;2.6421,.9316,-1.1565;2.8262,2.0989,-1.3897;2.3747,.0481,-1.9323;-2.7236,.8402,-.093;-3.3491,2.072,-.7371;-3.2142,2.0731,-1.8284;-4.4339,2.0783,-.5286;-2.9216,3.0024,-.336;-2.8804,.869,1.4227;-3.9554,.8524,1.6766;-2.4085,-.004,1.8972;-2.4441,1.7791,1.8595;-3.294,-.4435,-.6843;-3.1579,-.4844,-1.7748;-2.827,-1.3369,-.2446;-4.3777,-.4888,-.4751;-.5331,.8828,-.5532; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 72 C1[X(C6H17BIS)] 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 0 241.84467 AuxInfo=1/0/N:14,18,22,13,26;1,6,10,5/E:(1,2,3);(1,2)/CRV:;4.3/rA:26nCHHHS3CHHHBHHCCHHHCHHHCHHHI/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;s10;s10;;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s13;/rC:3.6555,-1.4594,.153;2.6477,-1.8418,-.0582;4.3156,-1.6656,-.698;4.0653,-1.9122,1.0652;3.5878,.3336,.3501;2.5102,.422,1.8246;2.2863,1.4845,1.9817;1.5756,-.1232,1.6377;3.0571,.0189,2.6885;2.6421,.9316,-1.1565;2.8262,2.0989,-1.3897;2.3747,.0481,-1.9323;-2.7236,.8402,-.093;-3.3491,2.072,-.7371;-3.2142,2.0731,-1.8284;-4.4339,2.0783,-.5286;-2.9216,3.0024,-.336;-2.8804,.869,1.4227;-3.9554,.8524,1.6766;-2.4085,-.004,1.8972;-2.4441,1.7791,1.8595;-3.294,-.4435,-.6843;-3.1579,-.4844,-1.7748;-2.827,-1.3369,-.2446;-4.3777,-.4888,-.4751;-.5331,.8828,-.5532; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 12 1 1 1 32 12 1 1 1 11 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 127 12.0000000 1.0078250 1.0078250 1.0078250 31.9720718 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 0 1 1 1 0 0 1 1 1 3 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 5 3.6000000 1.0000000 1.0000000 1.0000000 13.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "SMe2_Bh2_tBuI_TS_2.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 1 1 1 1 5 5 6 6 6 10 10 10 12 13 13 13 13 14 14 14 18 18 18 22 22 22 2 3 4 5 6 10 7 8 9 11 12 26 26 14 18 22 26 15 16 17 19 20 21 23 24 25 1.0984 1.0966 1.0977 1.8051 1.8284 1.8766 1.0971 1.0981 1.0991 1.2045 1.2058 3.2324 3.3247 1.5242 1.5241 1.5241 2.2387 1.0997 1.1046 1.0997 1.1046 1.0999 1.0998 1.0997 1.0998 1.1047 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 4 1 1 6 5 5 5 7 7 8 5 5 5 11 11 14 14 14 18 18 22 13 13 13 15 15 16 13 13 13 19 19 20 13 13 13 23 23 24 12 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 26 3 4 5 4 5 5 6 10 10 7 8 9 8 9 9 11 12 26 12 26 18 22 26 22 26 26 15 16 17 16 17 17 19 20 21 20 21 21 23 24 25 24 25 25 13 109.7318 111.0233 109.4145 110.034 107.1016 109.4501 99.0995 104.3457 109.5759 106.4123 109.8984 108.8432 109.3569 110.1338 112.0378 112.7799 113.2599 109.8988 128.2671 101.591 111.2693 111.2943 107.4184 111.2965 107.7412 107.6053 111.7079 109.14 111.7245 107.9213 108.2629 107.9424 109.1741 111.7108 111.7019 107.8452 107.8909 108.3718 111.6987 111.7291 109.1582 108.2814 107.9224 107.9078 159.4293 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A46 A47 10 10 26 26 13 13 8 8 -1 -2 178.8926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.7619 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 2 2 3 3 4 4 1 1 1 10 10 10 1 1 1 6 6 6 5 5 5 11 11 11 18 18 18 22 22 22 26 26 26 14 14 14 22 22 22 26 26 26 14 14 14 18 18 18 26 26 26 14 18 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 26 26 26 6 10 6 10 6 10 7 8 9 7 8 9 11 12 26 11 12 26 14 18 22 14 18 22 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 12 12 12 63.0981 -49.9315 -178.0223 68.948 -58.7627 -171.7924 -173.2181 -54.9183 68.1177 -64.3568 53.9431 176.979 -160.0816 -4.3458 87.3511 94.5991 -109.6652 -17.9683 141.3966 21.5354 -98.32 21.8674 -97.9938 142.1508 178.3344 -62.4073 56.8874 -56.9137 62.3445 -178.3607 60.6351 179.8934 -60.8119 62.2917 -178.5207 -56.9472 -62.4589 56.7287 178.3022 179.7954 -61.017 60.5565 56.9285 178.3961 -62.3373 -178.3349 -56.8673 62.3993 -60.507 60.9606 -179.7728 -108.4764 131.5539 11.4488 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.00361 0.00006 0.00080 0.00212 0.00244 0.00280 0.00307 0.00325 0.00434 0.00439 0.00770 0.01117 0.03027 0.03396 0.04384 0.04388 0.04408 0.04496 0.04512 0.04607 0.04630 0.04639 0.04729 0.05127 0.05440 0.05550 0.05719 0.05857 0.06985 0.09905 0.10869 0.11157 0.11436 0.11494 0.11547 0.12076 0.12092 0.12579 0.12731 0.13227 0.13911 0.14146 0.14655 0.14674 0.15085 0.15657 0.16091 0.16673 0.16726 0.19098 0.20687 0.23836 0.24081 0.24468 0.29580 0.29588 0.32694 0.33425 0.33441 0.33684 0.34470 0.34623 0.34679 0.34699 0.34750 0.34804 0.34864 0.35062 0.35210 0.35232 0.35584 0.35662 D17 D14 R12 D18 D15 1 0.51401 0.49858 0.40435 0.32959 0.31416 D16 D13 A20 A17 R6 Angle between quadratic step and forces= 84.73 degrees. 1 2 0.00094502 0.00000030 0.00000016 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 2.07562 2.07223 2.07429 3.41121 3.45520 3.54620 2.07320 2.07510 2.07691 2.27619 2.27862 6.10830 6.28284 2.88032 2.88016 2.88013 4.23060 2.07807 2.08748 2.07814 2.08746 2.07860 2.07828 2.07805 2.07836 2.08755 1.91518 1.93772 1.90964 1.92045 1.86928 1.91027 1.72961 1.82118 1.91246 1.85724 1.91809 1.89967 1.90864 1.92220 1.95543 1.96838 1.97676 1.91810 2.23868 1.77310 1.94201 1.94245 1.87480 1.94249 1.88044 1.87807 1.94967 1.90485 1.94996 1.88358 1.88954 1.88395 1.90545 1.94972 1.94957 1.88225 1.88305 1.89145 1.94951 1.95004 1.90517 1.88987 1.88360 1.88335 2.78257 3.12226 3.13744 1.10127 -0.87147 -3.10708 1.20337 -1.02560 -2.99834 -3.02323 -0.95851 1.18888 -1.12324 0.94148 3.08887 -2.79395 -0.07585 1.52456 1.65107 -1.91402 -0.31361 2.46784 0.37586 -1.71601 0.38166 -1.71031 2.48100 3.11252 -1.08921 0.99287 -0.99333 1.08812 -3.11298 1.05828 3.13973 -1.06137 1.08720 -3.11577 -0.99392 -1.09011 0.99010 3.11196 3.13802 -1.06495 1.05691 0.99359 3.11360 -1.08799 -3.11253 -0.99252 1.08907 -1.05605 1.06396 -3.13763 -1.89327 2.29605 0.19982 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00040 0.00010 0.00000 0.00000 0.00000 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 0.00002 0.00001 -0.00009 0.00002 0.00011 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00009 0.00007 0.00005 0.00004 0.00005 0.00004 0.00005 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 0.00003 -0.00015 -0.00007 0.00003 -0.00015 -0.00107 -0.00109 -0.00105 -0.00111 -0.00113 -0.00109 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00003 0.00004 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00139 -0.00140 -0.00139 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00040 0.00010 0.00000 0.00000 0.00000 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 0.00002 0.00001 -0.00009 0.00002 0.00011 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00009 0.00007 0.00005 0.00004 0.00005 0.00004 0.00005 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 0.00003 -0.00015 -0.00007 0.00003 -0.00015 -0.00107 -0.00109 -0.00105 -0.00111 -0.00113 -0.00109 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00003 0.00004 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00139 -0.00140 -0.00139 2.07562 2.07223 2.07429 3.41122 3.45521 3.54618 2.07320 2.07509 2.07691 2.27619 2.27863 6.10870 6.28294 2.88032 2.88016 2.88013 4.23056 2.07807 2.08748 2.07814 2.08746 2.07860 2.07828 2.07805 2.07836 2.08755 1.91518 1.93772 1.90964 1.92045 1.86928 1.91026 1.72961 1.82118 1.91247 1.85724 1.91809 1.89967 1.90864 1.92220 1.95543 1.96840 1.97677 1.91800 2.23870 1.77320 1.94202 1.94245 1.87481 1.94248 1.88044 1.87806 1.94967 1.90485 1.94996 1.88358 1.88955 1.88395 1.90544 1.94972 1.94957 1.88225 1.88305 1.89145 1.94951 1.95004 1.90517 1.88987 1.88360 1.88335 2.78255 3.12217 3.13751 1.10132 -0.87143 -3.10703 1.20341 -1.02555 -2.99830 -3.02323 -0.95851 1.18888 -1.12324 0.94148 3.08887 -2.79402 -0.07582 1.52441 1.65100 -1.91399 -0.31376 2.46676 0.37477 -1.71706 0.38055 -1.71145 2.47991 3.11253 -1.08921 0.99288 -0.99334 1.08811 -3.11299 1.05827 3.13972 -1.06138 1.08723 -3.11574 -0.99388 -1.09007 0.99014 3.11200 3.13807 -1.06490 1.05696 0.99361 3.11362 -1.08797 -3.11252 -0.99251 1.08909 -1.05603 1.06398 -3.13761 -1.89466 2.29464 0.19843 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.002695 0.000945 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.414006e-10 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 5 5 6 6 6 10 10 10 12 13 13 13 13 14 14 14 18 18 18 22 22 22 2 3 4 5 6 10 7 8 9 11 12 26 26 14 18 22 26 15 16 17 19 20 21 23 24 25 1.0984 1.0966 1.0977 1.8051 1.8284 1.8766 1.0971 1.0981 1.0991 1.2045 1.2058 3.2324 3.3247 1.5242 1.5241 1.5241 2.2387 1.0997 1.1046 1.0997 1.1046 1.0999 1.0998 1.0997 1.0998 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 1 1 6 5 5 5 7 7 8 5 5 5 11 11 14 14 14 18 18 22 13 13 13 15 15 16 13 13 13 19 19 20 13 13 13 23 23 24 12 1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 22 22 22 26 3 4 5 4 5 5 6 10 10 7 8 9 8 9 9 11 12 26 12 26 18 22 26 22 26 26 15 16 17 16 17 17 19 20 21 20 21 21 23 24 25 24 25 25 13 109.7318 111.0233 109.4145 110.034 107.1016 109.4501 99.0995 104.3457 109.5759 106.4123 109.8984 108.8432 109.3569 110.1338 112.0378 112.7799 113.2599 109.8988 128.2671 101.591 111.2693 111.2943 107.4184 111.2965 107.7412 107.6053 111.7079 109.14 111.7245 107.9213 108.2629 107.9424 109.1741 111.7108 111.7019 107.8452 107.8909 108.3718 111.6987 111.7291 109.1582 108.2814 107.9224 107.9078 159.4293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 10 26 13 8 -1 178.8926 -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 2 2 3 3 4 4 1 1 1 10 10 10 1 1 1 6 6 6 5 5 5 11 11 11 18 18 18 22 22 22 26 26 26 14 14 14 22 22 22 26 26 26 14 14 14 18 18 18 26 26 26 14 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 26 26 6 10 6 10 6 10 7 8 9 7 8 9 11 12 26 11 12 26 14 18 22 14 18 22 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 23 24 25 23 24 25 23 24 25 12 12 63.0981 -49.9315 -178.0223 68.948 -58.7627 -171.7924 -173.2181 -54.9183 68.1177 -64.3568 53.9431 176.979 -160.0816 -4.3458 87.3511 94.5991 -109.6652 -17.9683 141.3966 21.5354 -98.32 21.8674 -97.9938 142.1508 178.3344 -62.4073 56.8874 -56.9137 62.3445 -178.3607 60.6351 179.8934 -60.8119 62.2917 -178.5207 -56.9472 -62.4589 56.7287 178.3022 179.7954 -61.017 60.5565 56.9285 178.3961 -62.3373 -178.3349 -56.8673 62.3993 -60.507 60.9606 -179.7728 -108.4764 131.5539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 237 A 227 A 227 398 237 50 49 679.3397230796 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0160826295 0.000000 1.098370 0.000000 1.096577 1.795045 0.000000 1.097667 1.810064 1.797792 0.000000 1.805137 2.404796 2.371750 2.404782 0.000000 2.765062 2.947677 3.739109 2.905738 1.828414 0.000000 3.726265 3.918665 4.606680 3.942303 2.383327 1.097091 0.000000 2.883737 2.641849 3.916932 3.118839 2.432202 1.098093 1.791095 0.000000 2.995374 3.342795 3.986210 2.716758 2.418489 1.099055 1.800447 1.821923 0.000000 2.908378 2.982962 3.123500 3.879165 1.876568 3.027185 3.206287 3.171317 3.973574 0.000000 3.965991 4.163390 4.107070 4.863106 2.592822 3.639134 3.469161 3.958086 4.583828 1.204509 0.000000 2.874389 2.675646 2.868437 3.960562 2.600499 3.777938 4.170184 3.662372 4.671089 1.205796 2.168825 0.000000 6.785425 6.003841 7.496396 7.416630 6.347171 5.589763 5.460686 4.733521 6.467459 5.470854 5.836629 5.477502 0.000000 7.894781 7.193119 8.527553 8.607831 7.233537 6.604273 6.284503 5.891531 7.549104 6.113200 6.209798 6.187600 1.524198 0.000000 7.974886 7.268002 8.482650 8.789054 7.351154 6.988614 6.717145 6.307120 7.997029 6.004320 6.056467 5.945392 2.184570 1.099668 0.000000 8.855404 8.107902 9.518371 9.523649 8.256087 7.516759 7.198302 6.756650 8.408654 7.195767 7.311046 7.242144 2.155811 1.104648 1.782442 0.000000 7.962801 7.386624 8.619730 8.656436 7.068644 6.390002 5.899063 5.821461 7.334466 5.993087 5.913110 6.271145 2.184806 1.099706 1.782292 1.782710 0.000000 7.053497 6.332626 7.918617 7.490371 6.578360 5.424078 5.233242 4.570147 6.130159 6.095463 6.479840 6.288592 1.524116 2.516245 3.483012 2.771869 2.765228 0.000000 8.098831 7.339583 8.965949 8.505749 7.676441 6.481601 6.281034 5.616423 7.133928 7.180488 7.546254 7.330821 2.156168 2.771404 3.784802 2.568009 3.121186 1.104634 0.000000 6.475556 5.724256 7.396627 6.800283 6.201873 4.937711 4.925887 3.994294 5.522626 5.975724 6.529045 6.127590 2.184747 3.483344 4.340975 3.784503 3.780094 1.099947 1.781793 0.000000 7.113695 6.535676 8.006247 7.525160 6.383638 5.136924 4.741147 4.452525 5.835067 5.973591 6.199661 6.371402 2.184508 2.765346 3.778976 3.122821 2.558327 1.099779 1.782175 1.783802 0.000000 7.073099 6.136094 7.707140 7.705643 7.002333 6.382234 6.478014 5.404320 7.205965 6.111555 6.664703 5.825217 1.524097 2.516606 2.765629 2.771803 3.483438 2.516571 2.773228 2.764340 3.483283 0.000000 7.147700 6.204424 7.642540 7.891671 7.119581 6.775316 6.901240 5.846432 7.668132 6.002296 6.529281 5.560397 2.184359 2.765569 2.558717 3.122236 3.779400 3.483157 3.786157 3.778333 4.340606 1.099656 0.000000 6.495875 5.501174 7.164574 7.039231 6.655393 5.988491 6.250056 4.939529 6.712991 5.990757 6.713810 5.641341 2.184865 3.483608 3.779795 3.784990 4.341344 2.765628 3.123683 2.557206 3.779338 1.099823 1.782585 0.000000 8.115998 7.166717 8.775477 8.699604 8.050248 7.318611 7.371499 6.327619 8.095815 7.194438 7.709053 6.928712 2.155986 2.772011 3.122277 2.568213 3.785235 2.772512 2.570376 3.120971 3.785810 1.104685 1.782474 1.782444 0.000000 4.850652 4.217362 5.479524 5.619229 4.254275 3.889453 3.838823 3.202800 4.913661 3.232375 3.669286 3.324735 2.238735 3.062355 3.198749 4.079969 3.200837 3.068275 4.084707 3.210604 3.205661 3.065747 3.201749 3.206940 4.082714 0.000000 C6H17BIS(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 0 241.84467 AuxInfo=1/0/N:14,18,22,13,26;1,6,10,5/E:(1,2,3);(1,2)/CRV:;4.3/rA:26nCHHHS3CHHHBHHCCHHHCHHHCHHHI/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;s10;s10;;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s13;/rC:3.9556,.3315,1.3998;3.0077,.3842,1.9522;4.5548,-.5081,1.772;4.52,1.268,1.4959;3.6169,.01,-.3439;2.6873,1.533,-.7434;2.3101,1.4066,-1.7659;1.84,1.6453,-.0541;3.3735,2.3902,-.6966;2.4451,-1.4557,-.3274;2.4137,-2.0395,-1.3805;2.2509,-1.8976,.7776;-2.7058,.3355,.1084;-3.5825,-.5416,-.7777;-3.5561,-1.5944,-.4614;-4.6286,-.1928,-.711;-3.2751,-.4908,-1.8324;-2.7175,1.7847,-.3634;-3.7458,2.1817,-.2903;-2.0663,2.4194,.2554;-2.3946,1.874,-1.4109;-3.1146,.2267,1.5726;-3.08,-.8133,1.9282;-2.4683,.8351,2.2221;-4.1511,.591,1.6876;-.6063,-.4219,-.0665; 1.9106414 0.3273803 0.3171692 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 235 235 235 235 235 MxSgAt= 26 MxSgA2= 26. 1 open 1 1 1 -959.238584849731 -959.238584850 1 0.7588 7.704435847906e+02 -3.542095384001e+03 1.133089573910e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572745488 LenY= 1572688878 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. 0.7588 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 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. Defaulting to unpruned grid for atomic number 53. 7833 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1358130487. 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.17D-14 1.23D-09 XBig12= 2.13D+02 9.25D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.17D-14 1.23D-09 XBig12= 1.67D+01 8.19D-01. 78 vectors produced by pass 2 Test12= 2.17D-14 1.23D-09 XBig12= 5.88D-01 1.01D-01. 78 vectors produced by pass 3 Test12= 2.17D-14 1.23D-09 XBig12= 7.67D-03 8.92D-03. 78 vectors produced by pass 4 Test12= 2.17D-14 1.23D-09 XBig12= 7.81D-05 7.70D-04. 78 vectors produced by pass 5 Test12= 2.17D-14 1.23D-09 XBig12= 1.14D-06 9.41D-05. 78 vectors produced by pass 6 Test12= 2.17D-14 1.23D-09 XBig12= 1.21D-08 8.29D-06. 31 vectors produced by pass 7 Test12= 2.17D-14 1.23D-09 XBig12= 8.44D-11 8.08D-07. 4 vectors produced by pass 8 Test12= 2.17D-14 1.23D-09 XBig12= 6.02D-13 7.30D-08. 3 vectors produced by pass 9 Test12= 2.17D-14 1.23D-09 XBig12= 4.97D-15 8.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 584 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.583 -10.959 127.970 -0.649 0.332 110.530 191.702 -12.194 143.408 -1.935 0.692 127.026 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 H H H S C H H H B H H C C H H H C H H H C H H H I 13 1 1 1 33 13 1 1 1 11 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 0.00309 -0.00025 -0.00018 0.00063 -0.00709 0.11727 -0.00080 -0.00079 0.00098 0.10649 -0.00752 -0.01042 0.06534 -0.00344 0.00030 0.00201 0.00028 -0.00419 0.00168 0.00025 0.00025 -0.00346 0.00030 0.00028 0.00201 0.00020 3.47211 -1.13577 -0.80245 2.82341 -2.43554 131.83784 -3.58654 -3.52896 4.36336 152.74352 -33.60218 -46.57530 73.44994 -3.86681 1.33724 8.97991 1.27363 -4.71002 7.51720 1.13198 1.13473 -3.89041 1.33968 1.27219 8.96663 0.17799 1.23893 -0.40527 -0.28633 1.00746 -0.86906 47.04302 -1.27977 -1.25922 1.55695 54.50269 -11.99009 -16.61922 26.20877 -1.37977 0.47716 3.20425 0.45446 -1.68065 2.68232 0.40392 0.40490 -1.38819 0.47803 0.45395 3.19952 0.06351 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0.000975 0.001820 0.000611 0.011566 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 0.000843 0.001391 0.001573 0.002221 0.081451 -0.053196 -0.001133 -0.004593 0.005488 -0.251855 -0.013742 -0.012496 -0.065568 0.002014 0.001384 0.000434 0.000106 -0.001323 -0.001350 -0.000355 -0.000732 -0.000142 0.000227 -0.000633 -0.000533 0.010077 0.001793 0.002090 0.005263 0.001991 -0.066083 0.012830 0.006199 -0.005592 0.000537 0.040048 0.010931 -0.009044 -0.016288 0.002465 0.000340 0.000957 0.001426 0.000209 0.000095 -0.000340 0.000164 -0.002682 -0.001245 -0.000589 -0.001455 0.003384 0.007587 0.004701 0.001630 0.002143 -0.072823 -0.025902 -0.006622 0.002122 -0.001060 -0.026014 0.025700 -0.025753 0.005538 0.001524 0.000933 0.000605 0.001153 -0.001365 -0.000605 0.000290 -0.001919 0.000191 -0.001456 0.001002 0.000157 -0.001256 -0.2538 -0.6566 0.7102 0.9565 -0.2798 0.0831 0.1442 0.7004 0.699 -0.0061 -0.0034 0.0095 -0.822 -0.453 1.275 -0.293 -0.162 0.455 -0.274 -0.151 0.425 1 C 13 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14 C 13 0.0638 -0.3571 0.9319 0.7313 -0.6187 -0.2871 0.6791 0.6998 0.2217 -0.0019 -5.0E-4 0.0024 -1.031 -0.242 1.273 -0.368 -0.086 0.454 -0.344 -0.081 0.425 15 H 1 -0.1265 -0.6571 0.7431 -0.3524 0.73 0.5856 0.9272 0.1878 0.3239 -0.0016 -7.0E-4 0.0022 -0.829 -0.362 1.191 -0.296 -0.129 0.425 -0.277 -0.121 0.397 16 H 1 0.2468 0.838 -0.4867 0.7542 -0.4815 -0.4464 0.6084 0.2569 0.7509 -0.0019 -4.0E-4 0.0023 -1.031 -0.209 1.24 -0.368 -0.075 0.443 -0.344 -0.07 0.414 17 H 1 0.1681 0.3042 0.9377 0.9438 0.225 -0.2422 -0.2847 0.9257 -0.2492 -0.0022 -0.0013 0.0035 -0.294 -0.179 0.473 -0.105 -0.064 0.169 -0.098 -0.06 0.158 18 C 13 0.1789 0.303 0.936 0.8023 0.5057 -0.3171 -0.5694 0.8078 -0.1527 -0.0015 -6.0E-4 0.0022 -0.824 -0.342 1.166 -0.294 -0.122 0.416 -0.275 -0.114 0.389 19 H 1 0.1643 -0.0547 0.9849 0.9729 0.1736 -0.1527 -0.1627 0.9833 0.0818 -0.0021 -1.0E-4 0.0022 -1.094 -0.074 1.168 -0.39 -0.026 0.417 -0.365 -0.025 0.389 20 H 1 0.1644 0.6235 0.7644 0.941 0.1333 -0.3111 -0.2959 0.7704 -0.5648 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -959.2385848 0.758784 0. 0.750054 1.385E-9 5.477E-7 0.2184814 0.2336419 -959.0049429 -959.0039987 -959.0667444 5.1686464,-1.4271559,-3.7414904,-7.2766387,6.5556191,0.2960556 C01 [X(C6H17B1I1S1)] 0.1191813 -1.0569162 1.5064267 -0.0504353 -0.0455127 0.029406 -0.0102001 0.1069791 0.0028637 -0.0815503 0.0591717 -0.1302876 0.0055578 -0.0565709 -0.0116036 0.0089769 -0.0045644 -0.0084262 -0.0015755 -0.0148961 0.0872677 0.0865181 0.0075891 0.0383744 -0.0082621 0.0438473 -0.0186687 0.0566614 -0.0267783 0.0397217 0.102204 0.0085015 -0.031968 0.0821187 -0.0268336 0.047118 -0.0674077 0.0568575 -0.0036135 0.218424 0.0163471 -0.1597047 -0.4245236 0.2486883 -0.1292608 0.5755715 -0.1339571 0.4982335 0.0718272 -0.0068082 0.0608788 0.239675 -0.1695361 0.1335732 -0.3386753 0.0659311 -0.1267111 0.0736012 0.033148 0.0393719 0.0188736 0.0179924 -0.0111208 0.0664917 -0.0122807 0.0697925 0.0805086 -0.0528196 0.0845034 -0.0788291 0.0594515 -0.0277637 0.0000052 -0.0444177 0.0092057 0.0501769 0.0344779 -0.0154258 0.0334297 0.0827562 0.0632214 -0.0964305 0.0507612 -0.1036282 -1.2342137 0.1480275 0.0266953 0.1867848 0.1180669 -0.0715362 0.1322342 -0.09078 0.055999 -0.0350023 -0.0531928 -0.0138194 -0.0887118 -0.2222217 0.0743836 -0.054352 0.0725723 -0.120828 0.2077121 -0.0202689 -0.0003807 0.008979 -0.1737147 -0.0656753 -0.1232433 0.0120783 -0.2058457 0.6254331 0.0006027 -0.0900204 0.0098681 0.1368453 -0.0003805 -0.1585341 0.0065983 0.1529361 -0.1816775 0.0453352 -0.0165309 -0.1848994 -0.0107782 0.0191514 0.1475618 -0.0056852 -0.0152298 0.0825529 0.0030812 0.0351776 0.0215483 0.0504811 -0.0196495 -0.0275698 0.0254535 -0.0945186 -0.2621555 0.0538697 0.0199965 0.0973277 0.0391425 0.0175087 0.008314 0.0141975 0.0647496 0.0647708 -0.072638 -0.0323524 0.0016781 -0.0643109 -0.0304785 -0.0320546 -0.0617905 0.0358298 -0.2137047 0.0128252 0.0394647 -0.0107143 -0.0018294 -0.0009315 -0.1802719 0.0071084 -0.0260452 -0.2060898 0.0021625 0.0947243 -0.0029725 0.0795811 0.0006179 0.1604839 -0.0081712 0.0099473 0.0654705 0.0669871 -0.0517911 0.0384267 -0.0475379 0.0755058 0.0025081 0.0331594 0.0085073 0.0716203 -0.0670772 -0.0443037 -0.0316634 -0.0524602 -0.0722952 0.0056453 -0.031098 0.0148216 -0.1847784 -0.0222518 -0.013318 0.1832558 -0.0315892 -0.0211512 0.1407485 -0.0120261 -0.0144826 0.0834751 -0.0037161 0.0349407 -0.0201416 0.0487571 0.0134044 -0.0263492 -0.0298533 -0.0948353 0.0602705 0.0757719 -0.0380276 0.0028098 -0.0599562 0.0335363 -0.0341124 0.0654889 0.0294742 -0.2561845 -0.0481673 0.0227425 -0.1123703 0.0476955 -0.015032 0.0123412 -0.0068257 0.0658164 0.6741187 -0.0597031 -0.0070297 0.039536 -0.2149515 0.0114857 -0.0864402 0.0091818 -0.2062766 222.1318152|-13.6671044|113.8953268|-1.5307701|-4.7791653|125.0553062 0.000000371 0.000000477 0.000000757 0.000000355 0.000000482 0.000000153 0.000000509 0.000000660 0.000000813 -0.000000002 0.000000439 0.000000688 -0.000000794 -0.000000037 0.000001067 -0.000000281 0.000000448 -0.000000095 -0.000000556 0.000000162 0.000000687 -0.000000166 0.000000166 0.000000134 -0.000000473 0.000000127 0.000000544 0.000000536 0.000001050 0.000000789 0.000000212 0.000000534 0.000000717 0.000001076 -0.000000070 0.000000268 0.000000330 0.000000537 -0.000000419 0.000000499 0.000000169 -0.000000555 0.000000188 -0.000000164 -0.000000506 -0.000000178 -0.000000518 -0.000000718 -0.000000361 -0.000000330 -0.000000299 -0.000000211 -0.000001162 -0.000000504 -0.000000450 -0.000000925 -0.000000728 -0.000000167 -0.000000446 -0.000000380 -0.000000723 -0.000000487 -0.000000421 0.000000673 -0.000000561 -0.000000380 0.000000593 -0.000000157 -0.000000503 0.000000204 -0.000000366 -0.000000688 0.000000214 -0.000000347 -0.000000854 -0.000001398 0.000000319 0.000000435 241.84467 AuxInfo=1/0/N:14,18,22,13,26;1,6,10,5/E:(1,2,3);(1,2)/CRV:;4.3/rA:26nCHHHS3CHHHBHHCCHHHCHHHCHHHI/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;s10;s10;;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s13;/rC:3.6555,-1.4594,.153;2.6477,-1.8418,-.0582;4.3156,-1.6656,-.698;4.0653,-1.9122,1.0652;3.5878,.3336,.3501;2.5102,.422,1.8246;2.2863,1.4845,1.9817;1.5755,-.1232,1.6377;3.0571,.0189,2.6885;2.6421,.9316,-1.1565;2.8262,2.0989,-1.3897;2.3747,.0481,-1.9323;-2.7236,.8402,-.093;-3.3491,2.072,-.7371;-3.2142,2.0731,-1.8284;-4.4339,2.0783,-.5286;-2.9216,3.0024,-.336;-2.8804,.869,1.4227;-3.9554,.8524,1.6766;-2.4085,-.004,1.8972;-2.4441,1.7791,1.8595;-3.294,-.4435,-.6843;-3.1579,-.4844,-1.7748;-2.827,-1.3369,-.2446;-4.3777,-.4888,-.4751;-.5331,.8828,-.5532; Gaussian 16 15-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 72 C1[X(C6H17BIS)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 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 0 241.84467 AuxInfo=1/0/N:14,18,22,13,26;1,6,10,5/E:(1,2,3);(1,2)/CRV:;4.3/rA:26nCHHHS3CHHHBHHCCHHHCHHHCHHHI/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;s10;s10;;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s13;/rC:3.6555,-1.4594,.153;2.6477,-1.8418,-.0582;4.3156,-1.6656,-.698;4.0653,-1.9122,1.0652;3.5878,.3336,.3501;2.5102,.422,1.8246;2.2863,1.4845,1.9817;1.5756,-.1232,1.6377;3.0571,.0189,2.6885;2.6421,.9316,-1.1565;2.8262,2.0989,-1.3897;2.3747,.0481,-1.9323;-2.7236,.8402,-.093;-3.3491,2.072,-.7371;-3.2142,2.0731,-1.8284;-4.4339,2.0783,-.5286;-2.9216,3.0024,-.336;-2.8804,.869,1.4227;-3.9554,.8524,1.6766;-2.4085,-.004,1.8972;-2.4441,1.7791,1.8595;-3.294,-.4435,-.6843;-3.1579,-.4844,-1.7748;-2.827,-1.3369,-.2446;-4.3777,-.4888,-.4751;-.5331,.8828,-.5532; chk=SMe2_Bh2_tBuI_TS_2.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 12 1 1 1 32 12 1 1 1 11 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 127 12.0000000 1.0078250 1.0078250 1.0078250 31.9720718 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 0 1 1 1 0 0 1 1 1 3 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 5 3.6000000 1.0000000 1.0000000 1.0000000 13.6000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "SMe2_Bh2_tBuI_TS_2.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 614 A 547 A 547 824 614 50 49 679.3397230796 26 26 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0160826295 0.000000 1.098370 0.000000 1.096577 1.795045 0.000000 1.097667 1.810064 1.797792 0.000000 1.805137 2.404796 2.371750 2.404782 0.000000 2.765062 2.947677 3.739109 2.905738 1.828414 0.000000 3.726265 3.918665 4.606680 3.942303 2.383327 1.097091 0.000000 2.883737 2.641849 3.916932 3.118839 2.432202 1.098093 1.791095 0.000000 2.995374 3.342795 3.986210 2.716758 2.418489 1.099055 1.800447 1.821923 0.000000 2.908378 2.982962 3.123500 3.879165 1.876568 3.027185 3.206287 3.171317 3.973574 0.000000 3.965991 4.163390 4.107070 4.863106 2.592822 3.639134 3.469161 3.958086 4.583828 1.204509 0.000000 2.874389 2.675646 2.868437 3.960562 2.600499 3.777938 4.170184 3.662372 4.671089 1.205796 2.168825 0.000000 6.785425 6.003841 7.496396 7.416630 6.347171 5.589763 5.460686 4.733521 6.467459 5.470854 5.836629 5.477502 0.000000 7.894781 7.193119 8.527553 8.607831 7.233537 6.604273 6.284503 5.891531 7.549104 6.113200 6.209798 6.187600 1.524198 0.000000 7.974886 7.268002 8.482650 8.789054 7.351154 6.988614 6.717145 6.307120 7.997029 6.004320 6.056467 5.945392 2.184570 1.099668 0.000000 8.855404 8.107902 9.518371 9.523649 8.256087 7.516759 7.198302 6.756650 8.408654 7.195767 7.311046 7.242144 2.155811 1.104648 1.782442 0.000000 7.962801 7.386624 8.619730 8.656436 7.068644 6.390002 5.899063 5.821461 7.334466 5.993087 5.913110 6.271145 2.184806 1.099706 1.782292 1.782710 0.000000 7.053497 6.332626 7.918617 7.490371 6.578360 5.424078 5.233242 4.570147 6.130159 6.095463 6.479840 6.288592 1.524116 2.516245 3.483012 2.771869 2.765228 0.000000 8.098831 7.339583 8.965949 8.505749 7.676441 6.481601 6.281034 5.616423 7.133928 7.180488 7.546254 7.330821 2.156168 2.771404 3.784802 2.568009 3.121186 1.104634 0.000000 6.475556 5.724256 7.396627 6.800283 6.201873 4.937711 4.925887 3.994294 5.522626 5.975724 6.529045 6.127590 2.184747 3.483344 4.340975 3.784503 3.780094 1.099947 1.781793 0.000000 7.113695 6.535676 8.006247 7.525160 6.383638 5.136924 4.741147 4.452525 5.835067 5.973591 6.199661 6.371402 2.184508 2.765346 3.778976 3.122821 2.558327 1.099779 1.782175 1.783802 0.000000 7.073099 6.136094 7.707140 7.705643 7.002333 6.382234 6.478014 5.404320 7.205965 6.111555 6.664703 5.825217 1.524097 2.516606 2.765629 2.771803 3.483438 2.516571 2.773228 2.764340 3.483283 0.000000 7.147700 6.204424 7.642540 7.891671 7.119581 6.775316 6.901240 5.846432 7.668132 6.002296 6.529281 5.560397 2.184359 2.765569 2.558717 3.122236 3.779400 3.483157 3.786157 3.778333 4.340606 1.099656 0.000000 6.495875 5.501174 7.164574 7.039231 6.655393 5.988491 6.250056 4.939529 6.712991 5.990757 6.713810 5.641341 2.184865 3.483608 3.779795 3.784990 4.341344 2.765628 3.123683 2.557206 3.779338 1.099823 1.782585 0.000000 8.115998 7.166717 8.775477 8.699604 8.050248 7.318611 7.371499 6.327619 8.095815 7.194438 7.709053 6.928712 2.155986 2.772011 3.122277 2.568213 3.785235 2.772512 2.570376 3.120971 3.785810 1.104685 1.782474 1.782444 0.000000 4.850652 4.217362 5.479524 5.619229 4.254275 3.889453 3.838823 3.202800 4.913661 3.232375 3.669286 3.324735 2.238735 3.062355 3.198749 4.079969 3.200837 3.068275 4.084707 3.210604 3.205661 3.065747 3.201749 3.206940 4.082714 0.000000 C6H17BIS(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 0 241.84467 AuxInfo=1/0/N:14,18,22,13,26;1,6,10,5/E:(1,2,3);(1,2)/CRV:;4.3/rA:26nCHHHS3CHHHBHHCCHHHCHHHCHHHI/rB:s1;s1;s1;s1;s5;s6;s6;s6;s5;s10;s10;;s13;s14;s14;s14;s13;s18;s18;s18;s13;s22;s22;s22;s13;/rC:3.9556,.3315,1.3998;3.0077,.3842,1.9522;4.5548,-.5081,1.772;4.52,1.268,1.4959;3.6169,.01,-.3439;2.6873,1.533,-.7434;2.3101,1.4066,-1.7659;1.84,1.6453,-.0541;3.3735,2.3902,-.6966;2.4451,-1.4557,-.3274;2.4137,-2.0395,-1.3805;2.2509,-1.8976,.7776;-2.7058,.3355,.1084;-3.5825,-.5416,-.7777;-3.5561,-1.5944,-.4614;-4.6286,-.1928,-.711;-3.2751,-.4908,-1.8324;-2.7175,1.7847,-.3634;-3.7458,2.1817,-.2903;-2.0663,2.4194,.2554;-2.3946,1.874,-1.4109;-3.1146,.2267,1.5726;-3.08,-.8133,1.9282;-2.4683,.8351,2.2221;-4.1511,.591,1.6876;-.6063,-.4219,-.0665; 1.9106414 0.3273803 0.3171692 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 598 598 598 598 598 MxSgAt= 26 MxSgA2= 26. 1 open 1 1 1 -959.498839902877 -959.543021739529 -0.044181836652 -959.680860221408 -0.137838481879 -959.681479002688 -0.000618781279 -959.681541905851 -0.000062903164 -959.681556967378 -0.000015061527 -959.681557911774 -0.000000944396 -959.681558175271 -0.000000263497 -959.681558264547 -0.000000089276 -959.681558293711 -0.000000029164 -959.681558297565 -0.000000003855 -959.681558299072 -0.000000001507 -959.681558299318 -0.000000000246 -959.681558299368 -0.000000000049 -959.681558299370 -0.000000000002 -959.681558299 15 0.7590 7.728938119324e+02 -3.545539890246e+03 1.133640879564e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572096630 LenY= 1571719020 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. 0.7590 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 H H H S C H H H B H H C C H H H C H H H C H H H I 13 1 1 1 33 13 1 1 1 11 1 1 13 13 1 1 1 13 1 1 1 13 1 1 1 127 0.00224 -0.00036 -0.00014 0.00074 -0.00933 0.09189 -0.00087 -0.00078 0.00116 0.04222 -0.00779 -0.01106 0.04072 -0.00207 0.00031 0.00215 0.00029 -0.00274 0.00177 0.00026 0.00026 -0.00212 0.00031 0.00029 0.00213 0.00067 2.51406 -1.60305 -0.63065 3.29416 -3.20358 103.30044 -3.88617 -3.48581 5.17085 60.56421 -34.82680 -49.44698 45.78076 -2.33114 1.39391 9.60355 1.30164 -3.08413 7.90928 1.15550 1.16099 -2.38045 1.39116 1.29101 9.51597 0.60580 0.89708 -0.57201 -0.22503 1.17544 -1.14312 36.86017 -1.38668 -1.24382 1.84509 21.61082 -12.42707 -17.64391 16.33572 -0.83181 0.49738 3.42679 0.46446 -1.10049 2.82223 0.41231 0.41427 -0.84940 0.49640 0.46067 3.39554 0.21616 0.83860 -0.53472 -0.21036 1.09881 -1.06860 34.45732 -1.29629 -1.16274 1.72481 20.20205 -11.61697 -16.49374 15.27082 -0.77758 0.46496 3.20340 0.43418 -1.02875 2.63825 0.38543 0.38726 -0.79403 0.46404 0.43064 3.17419 0.20207 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 -0.003693 -0.002946 -0.000301 -0.000163 -0.121123 -0.024348 -0.005305 0.000675 -0.000621 0.221058 -0.005533 -0.000375 0.120382 0.001781 0.000783 0.001709 0.000479 -0.001060 0.000233 -0.000081 0.000025 -0.000623 0.000108 -0.000289 0.000745 -0.023168 0.002197 -0.000908 -0.002119 -0.000023 -0.020024 0.067319 0.000369 0.005382 0.008181 -0.031764 -0.009565 -0.015639 -0.049265 -0.001252 0.000783 -0.000907 -0.001273 0.002975 0.001080 0.002024 0.000443 -0.002523 -0.001033 -0.001470 -0.001348 0.010589 0.001496 0.003854 0.002420 0.000186 0.141146 -0.042971 0.004936 -0.006057 -0.007560 -0.189294 0.015098 0.016014 -0.071117 -0.000529 -0.001566 -0.000802 0.000794 -0.001915 -0.001314 -0.001942 -0.000468 0.003146 0.000925 0.001758 0.000603 0.012579 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 0.000409 0.001287 0.001565 0.002253 0.097647 -0.054464 -0.001377 -0.004680 0.005059 -0.253797 -0.013586 -0.012969 -0.066481 0.002223 0.001361 0.000431 0.000099 -0.001460 -0.001288 -0.000353 -0.000709 -0.000148 0.000250 -0.000613 -0.000491 0.010789 0.001490 0.001954 0.005446 0.001972 -0.072797 0.013096 0.006493 -0.005530 0.000530 0.040196 0.012007 -0.008992 -0.016474 0.002721 0.000307 0.000917 0.001378 0.000257 0.000096 -0.000338 0.000173 -0.002943 -0.001188 -0.000558 -0.001382 0.003562 0.008170 0.004795 0.001604 0.002301 -0.097859 -0.025641 -0.006821 0.001966 -0.001141 -0.025774 0.024930 -0.025325 0.005549 0.001613 0.000902 0.000588 0.001123 -0.001458 -0.000586 0.000310 -0.001879 0.000262 -0.001459 0.000993 0.000149 -0.001267 -0.2761 -0.6488 0.7091 0.9564 -0.2589 0.1355 0.0956 0.7156 0.6919 -0.0066 -0.0036 0.0102 -0.88 -0.482 1.362 -0.314 -0.172 0.486 -0.294 -0.161 0.454 1 C 13 -0.1477 0.8571 -0.4935 0.9639 0.0131 -0.2658 0.2214 0.5149 0.8282 -0.0039 -0.0035 0.0074 -2.076 -1.85 3.925 -0.741 -0.66 1.401 -0.692 -0.617 1.309 2 H 1 0.7969 -0.1206 -0.592 -0.0455 0.9651 -0.2579 0.6024 0.2324 0.7636 -0.0046 -0.0026 0.0072 -2.446 -1.399 3.844 -0.873 -0.499 1.372 -0.816 -0.467 1.282 3 H 1 -0.5352 0.7914 -0.2953 -0.6398 -0.1516 0.7535 0.5515 0.5922 0.5875 -0.0024 -0.002 0.0044 -1.283 -1.041 2.325 -0.458 -0.372 0.829 -0.428 -0.347 0.775 4 H 1 0.8659 -0.4982 0.0443 0.3944 0.7347 0.552 -0.3076 -0.4605 0.8327 -0.181 -0.0411 0.2222 -7.422 -1.686 9.108 -2.648 -0.602 3.25 -2.476 -0.562 3.038 5 S 33 0.8019 0.2532 -0.5412 0.43 0.3843 0.817 -0.4148 0.8878 -0.1993 -0.0504 -0.0481 0.0985 -6.761 -6.46 13.22 -2.412 -2.305 4.717 -2.255 -2.155 4.41 6 C 13 0.8221 -0.253 -0.5101 0.4584 0.8254 0.3294 0.3377 -0.5047 0.7945 -0.0089 -0.0031 0.012 -4.754 -1.664 6.418 -1.696 -0.594 2.29 -1.586 -0.555 2.141 7 H 1 0.5049 0.0458 0.862 0.6422 0.6474 -0.4105 -0.5768 0.7608 0.2974 -0.0092 -5.0E-4 0.0097 -4.904 -0.27 5.175 -1.75 -0.096 1.846 -1.636 -0.09 1.726 8 H 1 -0.1572 0.1199 0.9803 0.8979 -0.3959 0.1924 0.4112 0.9104 -0.0454 -0.0078 -0.0027 0.0105 -4.154 -1.461 5.614 -1.482 -0.521 2.003 -1.385 -0.487 1.873 9 H 1 0.0167 0.1829 0.983 0.531 0.8314 -0.1637 0.8472 -0.5247 0.0833 -0.1934 -0.1888 0.3822 -33.114 -32.319 65.433 -11.816 -11.532 23.348 -11.046 -10.781 21.826 10 B 11 0.5115 0.7174 -0.473 0.8537 -0.4872 0.1843 0.0983 0.4981 0.8616 -0.0357 0.0048 0.0309 -19.043 2.567 16.476 -6.795 0.916 5.879 -6.352 0.856 5.496 11 H 1 0.3989 0.7974 0.4528 0.9151 -0.3782 -0.14 -0.0596 -0.4702 0.8806 -0.0365 0.0064 0.0301 -19.478 3.394 16.084 -6.95 1.211 5.739 -6.497 1.132 5.365 12 H 1 0.184 0.3024 0.9353 0.2799 0.896 -0.3447 0.9422 -0.3252 -0.0803 -0.0726 -0.0722 0.1447 -9.738 -9.684 19.421 -3.475 -3.455 6.93 -3.248 -3.23 6.478 13 C 13 -0.0583 0.8165 -0.5743 0.6519 -0.4046 -0.6414 0.7561 0.4118 0.5087 -0.0025 -0.0023 0.0048 -0.342 -0.306 0.647 -0.122 -0.109 0.231 -0.114 -0.102 0.216 14 C 13 0.0726 -0.3527 0.9329 0.741 -0.6071 -0.2872 0.6676 0.7121 0.2172 -0.0019 -5.0E-4 0.0023 -1.005 -0.241 1.246 -0.359 -0.086 0.444 -0.335 -0.08 0.415 15 H 1 -0.1225 -0.6633 0.7383 -0.362 0.7225 0.589 0.9241 0.1951 0.3286 -0.0015 -6.0E-4 0.0021 -0.791 -0.344 1.134 -0.282 -0.123 0.405 -0.264 -0.115 0.378 16 H 1 0.2441 0.843 -0.4793 0.7625 -0.4722 -0.4422 0.5991 0.2575 0.7581 -0.0019 -4.0E-4 0.0023 -1.004 -0.204 1.208 -0.358 -0.073 0.431 -0.335 -0.068 0.403 17 H 1 0.1544 0.3008 0.9411 0.9447 0.2341 -0.2298 -0.2894 0.9245 -0.248 -0.0023 -0.0015 0.0038 -0.314 -0.199 0.513 -0.112 -0.071 0.183 -0.105 -0.066 0.171 18 C 13 0.1737 0.3013 0.9376 0.805 0.505 -0.3115 -0.5673 0.8088 -0.1548 -0.0015 -6.0E-4 0.0021 -0.792 -0.326 1.118 -0.283 -0.116 0.399 -0.264 -0.109 0.373 19 H 1 0.1608 -0.0617 0.9851 0.972 0.1832 -0.1472 -0.1714 0.9811 0.0894 -0.002 -1.0E-4 0.0021 -1.076 -0.052 1.128 -0.384 -0.018 0.402 -0.359 -0.017 0.376 20 H 1 0.1567 0.6313 0.7596 0.9399 0.141 -0.311 -0.3034 0.7626 -0.5713 -0.002 -1.0E-4 0.0021 -1.064 -0.074 1.138 -0.38 -0.026 0.406 -0.355 -0.025 0.38 21 H 1 0.0303 0.9991 -0.0304 0.877 -0.0119 0.4804 -0.4796 0.0412 0.8765 -0.0025 -0.0022 0.0048 -0.34 -0.3 0.64 -0.121 -0.107 0.228 -0.114 -0.1 0.213 22 C 13 0.205 0.8303 0.5182 0.8586 -0.4068 0.312 -0.4699 -0.381 0.7963 -0.0019 -4.0E-4 0.0023 -1.004 -0.236 1.24 -0.358 -0.084 0.443 -0.335 -0.079 0.414 23 H 1 0.2859 0.9347 -0.2112 0.9185 -0.2045 0.3383 -0.273 0.2907 0.917 -0.0019 -4.0E-4 0.0022 -1.004 -0.191 1.195 -0.358 -0.068 0.426 -0.335 -0.064 0.399 24 H 1 0.286 0.9505 0.1219 0.6253 -0.2815 0.7278 0.7261 -0.1319 -0.6748 -0.0015 -6.0E-4 0.0021 -0.788 -0.343 1.131 -0.281 -0.122 0.403 -0.263 -0.114 0.377 25 H 1 PT2457S 2025-07-15T18:54:34.000 -89.08054 -10.33474 -10.33256 -10.32580 -10.28073 -10.27929 -10.27835 -8.11074 -6.92774 -6.81566 -6.05851 -6.05618 -6.05159 -4.94700 -4.93609 -4.93593 -1.98122 -1.97814 -1.97798 -1.96862 -1.96862 -0.94480 -0.91995 -0.82694 -0.78828 -0.78709 -0.75484 -0.74521 -0.62942 -0.59669 -0.55609 -0.54192 -0.53872 -0.52974 -0.52934 -0.52887 -0.51809 -0.47658 -0.47575 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1.59053 1.60557 1.62260 1.62770 1.63710 1.64567 1.67335 1.68214 1.68439 1.68811 1.69791 1.71264 1.71619 1.72167 1.73917 1.74069 1.76650 1.77402 1.78070 1.78645 1.79518 1.80632 1.80830 1.83461 1.85844 1.87587 1.92565 1.95848 1.97031 1.99123 2.00932 2.03212 2.05275 2.06259 2.06405 2.08357 2.09299 2.12973 2.16388 2.18312 2.18374 2.19442 2.20203 2.23016 2.28104 2.28291 2.28774 2.30598 2.35652 2.37680 2.38738 2.44154 2.44450 2.48725 2.49973 2.50082 2.52525 2.57213 2.57808 2.58269 2.58449 2.59027 2.61394 2.62658 2.64539 2.66105 2.66791 2.67404 2.69184 2.69659 2.72296 2.72873 2.77789 2.78965 2.79128 2.81272 2.85366 2.85795 2.86165 2.87258 2.87917 2.88309 2.90023 2.90228 2.94231 2.94697 2.95106 2.97507 2.97785 2.98337 2.99917 3.00651 3.01910 3.03993 3.04226 3.04588 3.05585 3.06417 3.07936 3.08105 3.08581 3.09240 3.10415 3.14221 3.14763 3.15030 3.16319 3.17319 3.18157 3.18599 3.20676 3.21078 3.21819 3.22319 3.24324 3.25486 3.26034 3.26941 3.29629 3.30137 3.34027 3.34250 3.34970 3.36303 3.36493 3.36936 3.37711 3.39638 3.39730 3.41815 3.42089 3.42453 3.43526 3.44360 3.47392 3.48478 3.49013 3.50046 3.52480 3.52588 3.55866 3.56558 3.57716 3.58356 3.58466 3.58778 3.60596 3.62567 3.63073 3.64362 3.64605 3.64677 3.65208 3.66104 3.67665 3.69185 3.71062 3.73116 3.75561 3.75929 3.76201 3.77200 3.77580 3.77878 3.78907 3.81134 3.81210 3.81730 3.83453 3.86761 3.90992 3.92047 3.93094 3.93595 3.94130 3.94201 3.94400 3.95502 3.99203 4.00134 4.01646 4.02394 4.03102 4.03352 4.04514 4.05576 4.07080 4.08612 4.10792 4.11128 4.11675 4.12026 4.12653 4.14449 4.14773 4.14895 4.15782 4.18306 4.19729 4.20488 4.20801 4.21378 4.21754 4.23270 4.24447 4.24779 4.26555 4.26608 4.27002 4.28985 4.29104 4.30022 4.30868 4.30897 4.34073 4.35445 4.41138 4.42939 4.44944 4.45036 4.46198 4.46352 4.48445 4.55209 4.57348 4.60717 4.61437 4.63796 4.64332 4.65256 4.65741 4.66167 4.68000 4.69370 4.70115 4.70708 4.70878 4.71436 4.72105 4.77334 4.77980 4.78040 4.85792 4.85981 4.86075 4.89296 4.90009 4.90093 4.91413 5.00164 5.07553 5.09208 5.11886 5.12497 5.16045 5.16207 5.16714 5.19820 5.21211 5.23679 5.24399 5.25499 5.26323 5.26429 5.27041 5.27319 5.28443 5.29698 5.29764 5.31287 5.34114 5.34523 5.38333 5.39395 5.40251 5.40292 5.43226 5.43286 5.43976 5.45049 5.45407 5.45528 5.58753 5.58895 5.60177 5.62726 5.64193 5.64778 5.66243 5.69407 5.74900 5.75923 5.75990 5.77194 5.80228 5.80358 6.92879 6.94962 6.99922 7.14988 7.23904 9.27649 9.58364 9.63023 15.24923 19.82661 22.70382 23.44377 23.58088 23.65239 23.65314 23.85533 34.88518 34.89864 35.20286 43.18846 119.82058 2-A. 0.8081 4.2268 1.2694 4.4867 -73.3811 -91.6993 -87.5193 8.7758 5.0218 -1.5419 10.8188 -7.4994 -3.3194 8.7758 5.0218 -1.5419 -12.5551 4.6401 -0.9560 -14.4151 26.5046 25.7258 -3.6416 0.9304 1.2580 -3.7417 -3816.8356 -617.7160 -448.4048 116.3938 124.1228 92.3042 -6.9200 19.0125 -8.0982 -767.6043 -723.2150 -176.8582 -13.2560 4.1235 21.4116 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 BPR 2025-07-15T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-959.6815583 S2=0.758972 S2-1=0. S2A=0.750058 RMSD=5.266e-09 Dipole=0.0144723,-1.0029444,1.4525348 Quadrupole=4.831827,-1.3170635,-3.5147635,-7.0807478,6.3116755,0.2648788 PG=C01 [X(C6H17B1I1S1)] 0 3.6554988629 -1.4594394352 0.1530443979 0 2.647743902 -1.8418411096 -0.0581808207 0 4.3156224752 -1.6656265712 -0.6979577657 0 4.0653026066 -1.9121675854 1.0651685647 0 3.5877816856 0.3336321189 0.3500929197 0 2.5102439525 0.4220038739 1.8246096653 0 2.2863441944 1.4844551231 1.9816913592 0 1.5755496989 -0.1231656721 1.6376731625 0 3.0570693005 0.018866085 2.6885444025 0 2.6421253125 0.9315698373 -1.1564633863 0 2.8262493509 2.0988549199 -1.3896722148 0 2.3746908318 0.0481453163 -1.9323400815 0 -2.7236025992 0.8402346465 -0.0930397114 0 -3.3491009984 2.0719731473 -0.7370508616 0 -3.2142499303 2.0731473948 -1.8284184373 0 -4.4338816608 2.0782842479 -0.5285836437 0 -2.9216328384 3.0024414762 -0.3359870065 0 -2.8804273136 0.868956945 1.422714165 0 -3.9553576468 0.8524111177 1.6766189239 0 -2.4085210815 -0.0039882359 1.8972192295 0 -2.4440633804 1.7790614802 1.8595326601 0 -3.2939876622 -0.4434768337 -0.6843254056 0 -3.1579034138 -0.484386254 -1.7747615464 0 -2.8270344054 -1.3369100023 -0.2446187732 0 -4.3777247136 -0.4887565626 -0.4750570225 0 -0.5330730494 0.8827774019 -0.553152583