Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/126950/Gau-72342.inp" -scrdir="/scratch/webmo-1704971/126950/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 72343. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 3-Apr-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------------- C4H4SBr(+1) 2-position bromonium arenium thiophene -------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C S 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 4 B6 5 A5 1 D4 0 H 3 B7 2 A6 1 D5 0 H 1 B8 2 A7 3 D6 0 Br 1 B9 2 A8 3 D7 0 Variables: B1 1.78587 B2 1.78687 B3 1.34219 B4 1.57619 B5 1.09123 B6 1.10232 B7 1.10182 B8 1.11344 B9 1.95094 A1 102.23643 A2 108.98646 A3 99.47792 A4 121.2745 A5 120.16828 A6 121.75911 A7 112.06125 A8 111.73552 D1 1.20412 D2 0.44112 D3 161.04522 D4 -153.74562 D5 154.90548 D6 119.02551 D7 -117.65234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7859 estimate D2E/DX2 ! ! R2 R(1,5) 1.5762 estimate D2E/DX2 ! ! R3 R(1,9) 1.1134 estimate D2E/DX2 ! ! R4 R(1,10) 1.9509 estimate D2E/DX2 ! ! R5 R(2,3) 1.7869 estimate D2E/DX2 ! ! R6 R(3,4) 1.3422 estimate D2E/DX2 ! ! R7 R(3,8) 1.1018 estimate D2E/DX2 ! ! R8 R(4,5) 1.5552 estimate D2E/DX2 ! ! R9 R(4,7) 1.1023 estimate D2E/DX2 ! ! R10 R(5,6) 1.0912 estimate D2E/DX2 ! ! A1 A(2,1,5) 99.4779 estimate D2E/DX2 ! ! A2 A(2,1,9) 112.0613 estimate D2E/DX2 ! ! A3 A(2,1,10) 111.7355 estimate D2E/DX2 ! ! A4 A(5,1,9) 112.0564 estimate D2E/DX2 ! ! A5 A(5,1,10) 111.7452 estimate D2E/DX2 ! ! A6 A(9,1,10) 109.5017 estimate D2E/DX2 ! ! A7 A(1,2,3) 102.2364 estimate D2E/DX2 ! ! A8 A(2,3,4) 108.9865 estimate D2E/DX2 ! ! A9 A(2,3,8) 121.7591 estimate D2E/DX2 ! ! A10 A(4,3,8) 123.336 estimate D2E/DX2 ! ! A11 A(3,4,5) 113.9278 estimate D2E/DX2 ! ! A12 A(3,4,7) 121.4939 estimate D2E/DX2 ! ! A13 A(5,4,7) 120.1683 estimate D2E/DX2 ! ! A14 A(1,5,4) 115.3023 estimate D2E/DX2 ! ! A15 A(1,5,6) 121.2745 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.1081 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.4411 estimate D2E/DX2 ! ! D2 D(9,1,2,3) 119.0255 estimate D2E/DX2 ! ! D3 D(10,1,2,3) -117.6523 estimate D2E/DX2 ! ! D4 D(2,1,5,4) -1.8533 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 161.0452 estimate D2E/DX2 ! ! D6 D(9,1,5,4) -120.4413 estimate D2E/DX2 ! ! D7 D(9,1,5,6) 42.4573 estimate D2E/DX2 ! ! D8 D(10,1,5,4) 116.2329 estimate D2E/DX2 ! ! D9 D(10,1,5,6) -80.8685 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 1.2041 estimate D2E/DX2 ! ! D11 D(1,2,3,8) 154.9055 estimate D2E/DX2 ! ! D12 D(2,3,4,5) -2.4553 estimate D2E/DX2 ! ! D13 D(2,3,4,7) 153.9809 estimate D2E/DX2 ! ! D14 D(8,3,4,5) -155.6537 estimate D2E/DX2 ! ! D15 D(8,3,4,7) 0.7825 estimate D2E/DX2 ! ! D16 D(3,4,5,1) 3.0328 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -159.8966 estimate D2E/DX2 ! ! D18 D(7,4,5,1) -153.7456 estimate D2E/DX2 ! ! D19 D(7,4,5,6) 43.3249 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 55 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 16 0 0.000000 0.000000 1.785868 3 6 0 1.746270 0.000000 2.164588 4 6 0 2.441960 0.026671 1.017077 5 6 0 1.554630 -0.011969 -0.259548 6 1 0 1.965800 -0.318093 -1.222879 7 1 0 3.460953 0.444573 0.971007 8 1 0 2.133217 0.397326 3.116640 9 1 0 -0.500684 -0.902310 -0.418204 10 35 0 -0.841067 1.605240 -0.722477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.785868 0.000000 3 C 2.781168 1.786865 0.000000 4 C 2.645435 2.560258 1.342191 0.000000 5 C 1.576192 2.569191 2.431728 1.555191 0.000000 6 H 2.336875 3.608063 3.409444 2.315814 1.091229 7 H 3.621974 3.583272 2.135982 1.102320 2.314468 8 H 3.797621 2.545473 1.101816 2.154268 3.449772 9 H 1.113437 2.433677 3.540308 3.403262 2.245483 10 Br 1.950938 3.094509 4.195980 4.036855 2.927291 6 7 8 9 10 6 H 0.000000 7 H 2.762296 0.000000 8 H 4.401282 2.523659 0.000000 9 H 2.659390 4.408919 4.595825 0.000000 10 Br 3.439202 4.766802 5.004422 2.548774 0.000000 Stoichiometry C4H4BrS(1+) Framework group C1[X(C4H4BrS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025459 0.071590 0.777759 2 16 0 -1.154389 -1.176133 0.179403 3 6 0 -2.510742 -0.192878 -0.442209 4 6 0 -2.218660 1.106914 -0.278791 5 6 0 -0.860992 1.363416 0.435047 6 1 0 -0.648903 2.319495 0.916409 7 1 0 -2.658532 1.881973 -0.927565 8 1 0 -3.186305 -0.567546 -1.227854 9 1 0 0.164525 -0.025782 1.870539 10 35 0 1.671273 0.031878 -0.184366 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4311776 1.1356147 0.9851988 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 220 symmetry adapted basis functions of A symmetry. 220 basis functions, 356 primitive gaussians, 234 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 459.7068284889 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 220 RedAO= T EigKep= 2.77D-05 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3126.85807050 A.U. after 15 cycles NFock= 15 Conv=0.86D-08 -V/T= 2.0014 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.01600 -89.09761 -62.66960 -56.49054 -56.48503 Alpha occ. eigenvalues -- -56.48498 -10.48173 -10.47483 -10.45981 -10.42168 Alpha occ. eigenvalues -- -8.88778 -8.18160 -6.72201 -6.70448 -6.70434 Alpha occ. eigenvalues -- -6.14495 -6.14035 -6.13762 -2.83151 -2.82663 Alpha occ. eigenvalues -- -2.82651 -2.81262 -2.81261 -1.09735 -1.01283 Alpha occ. eigenvalues -- -0.94191 -0.92616 -0.79682 -0.77317 -0.71786 Alpha occ. eigenvalues -- -0.67323 -0.63235 -0.61986 -0.60854 -0.54932 Alpha occ. eigenvalues -- -0.53691 -0.48463 -0.47559 -0.45440 Alpha virt. eigenvalues -- -0.35419 -0.21714 -0.21232 -0.17803 -0.15716 Alpha virt. eigenvalues -- -0.14189 -0.12412 -0.11326 -0.10199 -0.09706 Alpha virt. eigenvalues -- -0.09310 -0.07512 -0.06794 -0.05544 -0.04561 Alpha virt. eigenvalues -- -0.03936 -0.03606 -0.03149 -0.02371 -0.01629 Alpha virt. eigenvalues -- -0.01366 -0.00663 0.00449 0.00990 0.01461 Alpha virt. eigenvalues -- 0.01762 0.03052 0.03644 0.05092 0.05686 Alpha virt. eigenvalues -- 0.06982 0.07217 0.07833 0.09493 0.10778 Alpha virt. eigenvalues -- 0.12339 0.14190 0.15448 0.16499 0.17393 Alpha virt. eigenvalues -- 0.17805 0.19287 0.20461 0.21184 0.22460 Alpha virt. eigenvalues -- 0.23594 0.25663 0.27634 0.28014 0.29801 Alpha virt. eigenvalues -- 0.31117 0.32777 0.34980 0.35879 0.36946 Alpha virt. eigenvalues -- 0.37896 0.39427 0.40842 0.41543 0.43041 Alpha virt. eigenvalues -- 0.44023 0.44401 0.45480 0.45950 0.50714 Alpha virt. eigenvalues -- 0.53301 0.53539 0.56362 0.58321 0.58657 Alpha virt. eigenvalues -- 0.61291 0.63311 0.65515 0.68038 0.70152 Alpha virt. eigenvalues -- 0.72647 0.74829 0.80095 0.81942 0.86085 Alpha virt. eigenvalues -- 0.88806 0.95053 0.97602 0.99091 1.01963 Alpha virt. eigenvalues -- 1.04079 1.05208 1.11068 1.13721 1.15836 Alpha virt. eigenvalues -- 1.17737 1.18486 1.23974 1.28694 1.49159 Alpha virt. eigenvalues -- 1.54101 1.59381 1.62031 1.63461 1.65841 Alpha virt. eigenvalues -- 1.67896 1.71452 1.73343 1.74754 1.77007 Alpha virt. eigenvalues -- 1.79520 1.80273 1.82712 1.86829 1.89860 Alpha virt. eigenvalues -- 1.95130 1.97946 1.99076 2.02814 2.06577 Alpha virt. eigenvalues -- 2.12033 2.15508 2.19784 2.23651 2.26048 Alpha virt. eigenvalues -- 2.33425 2.41247 2.47946 2.48280 2.51099 Alpha virt. eigenvalues -- 2.55265 2.61565 2.63812 2.67288 2.72073 Alpha virt. eigenvalues -- 2.78661 2.80018 2.85458 2.89824 2.98933 Alpha virt. eigenvalues -- 3.02203 3.09038 3.15831 3.18192 3.19317 Alpha virt. eigenvalues -- 3.21375 3.25956 3.29091 3.30014 3.31083 Alpha virt. eigenvalues -- 3.35377 3.36760 3.41517 3.43151 3.45114 Alpha virt. eigenvalues -- 3.51578 3.55753 3.58332 3.61495 3.72818 Alpha virt. eigenvalues -- 3.97503 4.07645 4.49125 6.01633 6.02992 Alpha virt. eigenvalues -- 6.08190 6.10458 6.16287 6.60418 7.38453 Alpha virt. eigenvalues -- 7.39888 7.54715 7.77884 17.11265 17.40422 Alpha virt. eigenvalues -- 17.44899 23.39557 23.45762 23.54525 23.81949 Alpha virt. eigenvalues -- 47.82535 188.94010 289.58551 289.60060 289.79407 Alpha virt. eigenvalues -- 1020.64118 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237849 0.023812 -0.034846 -0.023419 0.125298 -0.016855 2 S 0.023812 15.528622 0.286347 0.022000 0.064286 0.005772 3 C -0.034846 0.286347 4.994377 0.334809 0.023122 0.004485 4 C -0.023419 0.022000 0.334809 5.008729 0.372603 -0.020812 5 C 0.125298 0.064286 0.023122 0.372603 5.193748 0.377196 6 H -0.016855 0.005772 0.004485 -0.020812 0.377196 0.451655 7 H 0.000646 0.010687 -0.034033 0.390065 -0.018925 -0.000812 8 H 0.006792 -0.035106 0.390607 -0.024663 0.005164 -0.000051 9 H 0.429979 -0.051542 0.011275 0.000384 -0.046162 -0.001426 10 Br 0.220209 0.003944 0.010627 0.015751 0.006729 -0.002064 7 8 9 10 1 C 0.000646 0.006792 0.429979 0.220209 2 S 0.010687 -0.035106 -0.051542 0.003944 3 C -0.034033 0.390607 0.011275 0.010627 4 C 0.390065 -0.024663 0.000384 0.015751 5 C -0.018925 0.005164 -0.046162 0.006729 6 H -0.000812 -0.000051 -0.001426 -0.002064 7 H 0.478306 -0.003209 -0.000069 -0.001237 8 H -0.003209 0.452425 -0.000171 -0.000411 9 H -0.000069 -0.000171 0.460944 -0.032073 10 Br -0.001237 -0.000411 -0.032073 34.603941 Mulliken charges: 1 1 C 0.030536 2 S 0.141177 3 C 0.013232 4 C -0.075446 5 C -0.103057 6 H 0.202913 7 H 0.178580 8 H 0.208624 9 H 0.228860 10 Br 0.174583 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.259396 2 S 0.141177 3 C 0.221855 4 C 0.103133 5 C 0.099856 10 Br 0.174583 Electronic spatial extent (au): = 1068.5150 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2853 Y= 1.9454 Z= 0.5107 Tot= 5.6550 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4663 YY= -44.8461 ZZ= -46.9703 XY= -2.0599 XZ= 4.9650 YZ= 1.0784 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.6279 YY= -3.7519 ZZ= -5.8760 XY= -2.0599 XZ= 4.9650 YZ= 1.0784 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.8282 YYY= 11.9672 ZZZ= -1.0070 XYY= 4.8689 XXY= 0.2636 XXZ= -26.8558 XZZ= 11.7988 YZZ= 1.4445 YYZ= -0.4162 XYZ= 0.0774 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -692.8494 YYYY= -252.5099 ZZZZ= -104.4024 XXXY= 6.0242 XXXZ= 42.7847 YYYX= -11.4899 YYYZ= 5.7883 ZZZX= 2.8745 ZZZY= 1.1774 XXYY= -171.9831 XXZZ= -142.7007 YYZZ= -61.7457 XXYZ= -2.3759 YYXZ= 5.8414 ZZXY= -0.5043 N-N= 4.597068284889D+02 E-N=-8.361779646811D+03 KE= 3.122374781675D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.068941187 -0.020115842 -0.000572320 2 16 -0.005713206 -0.000617909 0.058182166 3 6 -0.063955830 0.029404596 -0.006848704 4 6 -0.017062057 0.022688487 -0.110020923 5 6 0.023512725 -0.017167022 0.060370340 6 1 -0.001050137 0.013713615 -0.000220657 7 1 -0.004790186 -0.019777775 -0.004677550 8 1 -0.009296804 -0.019241292 -0.001456564 9 1 0.006727823 0.011285893 0.005037160 10 35 0.002686485 -0.000172751 0.000207052 ------------------------------------------------------------------- Cartesian Forces: Max 0.110020923 RMS 0.032797270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103141865 RMS 0.024169147 Search for a local minimum. Step number 1 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00284 0.00473 0.01504 0.01774 0.02627 Eigenvalues --- 0.07008 0.08820 0.10206 0.14001 0.14763 Eigenvalues --- 0.14942 0.15650 0.15973 0.22227 0.23110 Eigenvalues --- 0.25325 0.26719 0.26979 0.27223 0.32239 Eigenvalues --- 0.33427 0.33482 0.34671 0.54553 RFO step: Lambda=-8.08728680D-02 EMin= 2.83894202D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.658 Iteration 1 RMS(Cart)= 0.06933753 RMS(Int)= 0.00207965 Iteration 2 RMS(Cart)= 0.00181991 RMS(Int)= 0.00095014 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00095014 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37480 0.01669 0.00000 0.02926 0.02928 3.40408 R2 2.97857 -0.03732 0.00000 -0.07440 -0.07528 2.90330 R3 2.10409 -0.01406 0.00000 -0.02294 -0.02294 2.08115 R4 3.68674 -0.00138 0.00000 -0.00376 -0.00376 3.68298 R5 3.37669 -0.03935 0.00000 -0.07277 -0.07186 3.30483 R6 2.53637 0.05004 0.00000 0.05194 0.05235 2.58873 R7 2.08213 -0.01146 0.00000 -0.01814 -0.01814 2.06399 R8 2.93889 -0.10314 0.00000 -0.19134 -0.19191 2.74697 R9 2.08308 -0.01173 0.00000 -0.01859 -0.01859 2.06450 R10 2.06212 -0.00405 0.00000 -0.00623 -0.00623 2.05590 A1 1.73622 0.04718 0.00000 0.09538 0.09483 1.83105 A2 1.95584 -0.01267 0.00000 -0.01760 -0.01752 1.93832 A3 1.95015 -0.01285 0.00000 -0.02144 -0.02129 1.92886 A4 1.95575 -0.01145 0.00000 -0.02102 -0.02121 1.93454 A5 1.95032 -0.01360 0.00000 -0.02684 -0.02704 1.92328 A6 1.91117 0.00508 0.00000 -0.00323 -0.00412 1.90705 A7 1.78436 -0.06115 0.00000 -0.12978 -0.12751 1.65686 A8 1.90217 0.03100 0.00000 0.07360 0.07302 1.97520 A9 2.12510 -0.02018 0.00000 -0.03867 -0.04224 2.08285 A10 2.15262 -0.00182 0.00000 0.01578 0.01312 2.16574 A11 1.98841 -0.00484 0.00000 -0.00786 -0.00809 1.98033 A12 2.12047 0.00664 0.00000 0.02482 0.02430 2.14477 A13 2.09733 0.00104 0.00000 0.00486 0.00415 2.10148 A14 2.01240 -0.01208 0.00000 -0.03068 -0.03175 1.98066 A15 2.11664 0.00401 0.00000 0.01253 0.01307 2.12971 A16 2.11373 0.00835 0.00000 0.02236 0.02281 2.13654 D1 0.00770 0.00112 0.00000 0.00698 0.00663 0.01432 D2 2.07739 0.00876 0.00000 0.02818 0.02793 2.10532 D3 -2.05342 -0.00361 0.00000 -0.00516 -0.00496 -2.05838 D4 -0.03235 -0.00039 0.00000 0.00035 0.00073 -0.03161 D5 2.81077 0.00190 0.00000 0.01898 0.01929 2.83006 D6 -2.10210 -0.00712 0.00000 -0.02338 -0.02302 -2.12512 D7 0.74102 -0.00482 0.00000 -0.00476 -0.00447 0.73655 D8 2.02865 0.00490 0.00000 0.01654 0.01620 2.04485 D9 -1.41142 0.00720 0.00000 0.03516 0.03475 -1.37667 D10 0.02102 -0.00286 0.00000 -0.01530 -0.01471 0.00631 D11 2.70361 0.01682 0.00000 0.09732 0.09581 2.79942 D12 -0.04285 0.00215 0.00000 0.01515 0.01595 -0.02690 D13 2.68747 0.00938 0.00000 0.07098 0.07240 2.75987 D14 -2.71667 -0.01225 0.00000 -0.08263 -0.08417 -2.80084 D15 0.01366 -0.00502 0.00000 -0.02681 -0.02772 -0.01406 D16 0.05293 -0.00295 0.00000 -0.01421 -0.01406 0.03887 D17 -2.79072 -0.00444 0.00000 -0.03099 -0.03083 -2.82156 D18 -2.68337 -0.01155 0.00000 -0.07443 -0.07428 -2.75764 D19 0.75616 -0.01304 0.00000 -0.09122 -0.09105 0.66511 Item Value Threshold Converged? Maximum Force 0.103142 0.000450 NO RMS Force 0.024169 0.000300 NO Maximum Displacement 0.162860 0.001800 NO RMS Displacement 0.069777 0.001200 NO Predicted change in Energy=-4.097750D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067320 -0.006701 0.055449 2 16 0 -0.048858 0.003362 1.853030 3 6 0 1.679934 0.034558 2.115224 4 6 0 2.401557 0.046989 0.950871 5 6 0 1.574342 -0.004309 -0.243341 6 1 0 1.970250 -0.291576 -1.215109 7 1 0 3.431410 0.407280 0.895079 8 1 0 2.068959 0.367172 3.080090 9 1 0 -0.414502 -0.902281 -0.367208 10 35 0 -0.769334 1.586943 -0.692015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.801360 0.000000 3 C 2.616276 1.748840 0.000000 4 C 2.500665 2.611576 1.369895 0.000000 5 C 1.536358 2.651341 2.361248 1.453636 0.000000 6 H 2.305778 3.684734 3.358834 2.234306 1.087933 7 H 3.491914 3.632229 2.166875 1.092484 2.216779 8 H 3.646203 2.474507 1.092218 2.178695 3.380509 9 H 1.101297 2.425561 3.380355 3.250944 2.185680 10 Br 1.948947 3.082867 4.036013 3.889098 2.868136 6 7 8 9 10 6 H 0.000000 7 H 2.660129 0.000000 8 H 4.346542 2.575297 0.000000 9 H 2.603640 4.254335 4.434293 0.000000 10 Br 3.362705 4.642922 4.875708 2.535279 0.000000 Stoichiometry C4H4BrS(1+) Framework group C1[X(C4H4BrS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082324 0.082111 0.755805 2 16 0 -1.166809 -1.228562 0.163415 3 6 0 -2.392889 -0.143143 -0.450614 4 6 0 -2.082282 1.178706 -0.269363 5 6 0 -0.821619 1.387299 0.423654 6 1 0 -0.567477 2.331632 0.900357 7 1 0 -2.523196 1.979150 -0.868033 8 1 0 -3.108453 -0.507908 -1.190787 9 1 0 0.089181 -0.006026 1.840090 10 35 0 1.630102 0.023723 -0.172947 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2232979 1.2089330 1.0226034 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 220 symmetry adapted basis functions of A symmetry. 220 basis functions, 356 primitive gaussians, 234 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 465.1548190842 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 220 RedAO= T EigKep= 2.38D-05 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126950/Gau-72343.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999957 -0.005215 0.003506 0.006790 Ang= -1.06 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3126.89979876 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041317574 -0.017427734 -0.007949652 2 16 0.017550010 -0.000930973 0.025157326 3 6 -0.045473497 0.025347795 0.001316644 4 6 -0.016155522 0.019696386 -0.071283665 5 6 0.009686887 -0.018041782 0.053178315 6 1 -0.002607468 0.014182842 -0.002189621 7 1 -0.000405192 -0.016757337 0.001099622 8 1 -0.003282447 -0.014863306 0.000450062 9 1 0.000091771 0.006504755 0.002468741 10 35 -0.000722116 0.002289353 -0.002247773 ------------------------------------------------------------------- Cartesian Forces: Max 0.071283665 RMS 0.022724103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061266724 RMS 0.013411896 Search for a local minimum. Step number 2 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.17D-02 DEPred=-4.10D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 5.0454D-01 1.0830D+00 Trust test= 1.02D+00 RLast= 3.61D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00278 0.00456 0.01559 0.01678 0.02473 Eigenvalues --- 0.06668 0.08586 0.10705 0.14281 0.15111 Eigenvalues --- 0.15422 0.15888 0.16452 0.19471 0.22275 Eigenvalues --- 0.25531 0.25879 0.27054 0.31703 0.32849 Eigenvalues --- 0.33444 0.33947 0.34668 0.53629 RFO step: Lambda=-1.57971797D-02 EMin= 2.78159999D-03 Quartic linear search produced a step of 0.91988. Iteration 1 RMS(Cart)= 0.07803977 RMS(Int)= 0.01951605 Iteration 2 RMS(Cart)= 0.01751984 RMS(Int)= 0.00408130 Iteration 3 RMS(Cart)= 0.00020328 RMS(Int)= 0.00407576 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00407576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40408 0.00856 0.02693 0.00730 0.03211 3.43619 R2 2.90330 -0.02696 -0.06925 -0.06265 -0.13366 2.76963 R3 2.08115 -0.00628 -0.02110 0.00097 -0.02013 2.06102 R4 3.68298 0.00304 -0.00346 0.03957 0.03610 3.71908 R5 3.30483 -0.03291 -0.06610 -0.09494 -0.15983 3.14499 R6 2.58873 0.02578 0.04816 0.01138 0.06197 2.65069 R7 2.06399 -0.00530 -0.01669 -0.00031 -0.01699 2.04700 R8 2.74697 -0.06127 -0.17654 -0.08555 -0.26130 2.48567 R9 2.06450 -0.00596 -0.01710 -0.00320 -0.02030 2.04420 R10 2.05590 -0.00274 -0.00573 -0.00459 -0.01032 2.04558 A1 1.83105 0.01453 0.08724 -0.06199 0.02431 1.85537 A2 1.93832 -0.00368 -0.01612 0.01832 0.00041 1.93872 A3 1.92886 -0.00406 -0.01959 0.00067 -0.01782 1.91104 A4 1.93454 -0.00110 -0.01951 0.05592 0.03564 1.97018 A5 1.92328 -0.00515 -0.02488 -0.00155 -0.02619 1.89709 A6 1.90705 -0.00026 -0.00379 -0.01207 -0.01648 1.89057 A7 1.65686 -0.02277 -0.11729 0.04197 -0.07173 1.58512 A8 1.97520 0.01022 0.06717 -0.03402 0.03015 2.00534 A9 2.08285 -0.00690 -0.03886 0.04165 -0.01104 2.07182 A10 2.16574 0.00127 0.01207 0.03146 0.03091 2.19665 A11 1.98033 -0.00235 -0.00744 -0.00011 -0.00641 1.97392 A12 2.14477 0.00030 0.02235 -0.01737 -0.00450 2.14027 A13 2.10148 0.00448 0.00382 0.05803 0.05402 2.15550 A14 1.98066 0.00042 -0.02920 0.05512 0.02434 2.00500 A15 2.12971 -0.00343 0.01202 -0.03660 -0.03073 2.09897 A16 2.13654 0.00375 0.02098 0.02027 0.03627 2.17281 D1 0.01432 -0.00003 0.00609 -0.02537 -0.01918 -0.00485 D2 2.10532 0.00537 0.02569 0.01412 0.03936 2.14467 D3 -2.05838 -0.00020 -0.00456 0.01164 0.00718 -2.05120 D4 -0.03161 0.00059 0.00067 0.03189 0.03358 0.00197 D5 2.83006 0.00407 0.01774 0.18244 0.19751 3.02757 D6 -2.12512 -0.00305 -0.02118 0.01735 -0.00257 -2.12769 D7 0.73655 0.00042 -0.00411 0.16790 0.16136 0.89791 D8 2.04485 0.00143 0.01490 -0.00331 0.01274 2.05759 D9 -1.37667 0.00491 0.03197 0.14724 0.17667 -1.20000 D10 0.00631 -0.00109 -0.01353 0.01287 0.00051 0.00682 D11 2.79942 0.01229 0.08813 0.12867 0.21088 3.01030 D12 -0.02690 0.00162 0.01467 0.00533 0.01987 -0.00704 D13 2.75987 0.00984 0.06660 0.13997 0.20442 2.96430 D14 -2.80084 -0.01074 -0.07743 -0.11825 -0.19824 -2.99908 D15 -0.01406 -0.00252 -0.02550 0.01639 -0.01368 -0.02775 D16 0.03887 -0.00187 -0.01293 -0.02407 -0.03603 0.00284 D17 -2.82156 -0.00406 -0.02836 -0.16500 -0.19561 -3.01717 D18 -2.75764 -0.00898 -0.06833 -0.13842 -0.20914 -2.96678 D19 0.66511 -0.01116 -0.08375 -0.27934 -0.36872 0.29640 Item Value Threshold Converged? Maximum Force 0.061267 0.000450 NO RMS Force 0.013412 0.000300 NO Maximum Displacement 0.276095 0.001800 NO RMS Displacement 0.090285 0.001200 NO Predicted change in Energy=-3.167902D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138050 -0.042495 0.091473 2 16 0 -0.035544 0.046666 1.899321 3 6 0 1.617643 0.114100 2.078721 4 6 0 2.343522 0.085032 0.878810 5 6 0 1.576469 0.000156 -0.186366 6 1 0 1.941833 -0.145473 -1.194855 7 1 0 3.406279 0.282033 0.835116 8 1 0 2.026784 0.304959 3.063380 9 1 0 -0.344197 -0.936649 -0.305297 10 35 0 -0.709761 1.533108 -0.728232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.818351 0.000000 3 C 2.482513 1.664259 0.000000 4 C 2.345265 2.588990 1.402687 0.000000 5 C 1.465627 2.636445 2.268325 1.315361 0.000000 6 H 2.217854 3.677072 3.299815 2.124753 1.082473 7 H 3.367438 3.610273 2.184942 1.081744 2.114493 8 H 3.538400 2.382214 1.083226 2.218341 3.294926 9 H 1.090643 2.433622 3.261354 3.109627 2.140259 10 Br 1.968051 3.093238 3.912721 3.741931 2.805426 6 7 8 9 10 6 H 0.000000 7 H 2.539320 0.000000 8 H 4.282835 2.620819 0.000000 9 H 2.577442 4.105094 4.302456 0.000000 10 Br 3.172747 4.577230 4.834600 2.532235 0.000000 Stoichiometry C4H4BrS(1+) Framework group C1[X(C4H4BrS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135038 0.102066 0.752034 2 16 0 -1.218614 -1.223264 0.139039 3 6 0 -2.293620 -0.101332 -0.457107 4 6 0 -1.924349 1.236512 -0.253782 5 6 0 -0.783208 1.365066 0.387657 6 1 0 -0.379852 2.306325 0.738489 7 1 0 -2.441135 2.062192 -0.724267 8 1 0 -3.121587 -0.445745 -1.064749 9 1 0 0.033518 0.006065 1.825288 10 35 0 1.606405 0.000843 -0.159206 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2692917 1.2638952 1.0563307 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 220 symmetry adapted basis functions of A symmetry. 220 basis functions, 356 primitive gaussians, 234 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 472.5576668727 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 220 RedAO= T EigKep= 1.72D-05 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126950/Gau-72343.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999919 -0.002340 0.003173 0.012113 Ang= -1.46 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3126.92244547 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004133234 -0.003138932 -0.007374222 2 16 -0.002651599 -0.002306426 0.005700431 3 6 -0.008172849 0.010940369 0.010938429 4 6 0.036647280 0.014345303 0.024169257 5 6 -0.018955508 -0.014178489 -0.034710755 6 1 -0.001304351 0.006607138 -0.002332310 7 1 0.002281979 -0.007866277 0.002736525 8 1 0.002148957 -0.005236759 0.001167915 9 1 -0.003682296 0.001112557 0.000897630 10 35 -0.002178378 -0.000278485 -0.001192901 ------------------------------------------------------------------- Cartesian Forces: Max 0.036647280 RMS 0.012262494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046376098 RMS 0.007964532 Search for a local minimum. Step number 3 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.26D-02 DEPred=-3.17D-02 R= 7.15D-01 TightC=F SS= 1.41D+00 RLast= 7.62D-01 DXNew= 8.4853D-01 2.2849D+00 Trust test= 7.15D-01 RLast= 7.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00274 0.00357 0.01415 0.01545 0.02288 Eigenvalues --- 0.06345 0.08676 0.10954 0.15249 0.15805 Eigenvalues --- 0.15937 0.15967 0.16467 0.21602 0.23960 Eigenvalues --- 0.25407 0.26326 0.29432 0.32336 0.33426 Eigenvalues --- 0.33496 0.34664 0.40344 0.52614 RFO step: Lambda=-1.40170949D-02 EMin= 2.74203391D-03 Quartic linear search produced a step of -0.09130. Iteration 1 RMS(Cart)= 0.06789821 RMS(Int)= 0.01283514 Iteration 2 RMS(Cart)= 0.00702574 RMS(Int)= 0.00209771 Iteration 3 RMS(Cart)= 0.00008624 RMS(Int)= 0.00209578 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00209578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43619 0.00895 -0.00293 0.02617 0.02193 3.45812 R2 2.76963 0.00892 0.01220 0.01863 0.03014 2.79977 R3 2.06102 0.00039 0.00184 -0.00053 0.00131 2.06232 R4 3.71908 0.00121 -0.00330 0.00610 0.00280 3.72188 R5 3.14499 0.00433 0.01459 0.00588 0.02076 3.16576 R6 2.65069 0.01264 -0.00566 0.02014 0.01580 2.66649 R7 2.04700 0.00095 0.00155 0.00106 0.00262 2.04961 R8 2.48567 0.04638 0.02386 0.11517 0.13980 2.62547 R9 2.04420 0.00070 0.00185 0.00042 0.00227 2.04647 R10 2.04558 0.00084 0.00094 0.00145 0.00239 2.04797 A1 1.85537 -0.00040 -0.00222 0.00418 0.00190 1.85727 A2 1.93872 -0.00155 -0.00004 -0.00329 -0.00351 1.93522 A3 1.91104 -0.00033 0.00163 -0.00455 -0.00278 1.90826 A4 1.97018 0.00295 -0.00325 0.02353 0.02041 1.99060 A5 1.89709 0.00243 0.00239 0.00586 0.00811 1.90520 A6 1.89057 -0.00300 0.00150 -0.02540 -0.02398 1.86659 A7 1.58512 0.00935 0.00655 0.01368 0.02132 1.60644 A8 2.00534 0.00074 -0.00275 0.01302 0.00838 2.01372 A9 2.07182 0.00133 0.00101 0.01032 0.00415 2.07596 A10 2.19665 -0.00138 -0.00282 0.00539 -0.00457 2.19208 A11 1.97392 -0.00693 0.00059 -0.01964 -0.01854 1.95538 A12 2.14027 0.00100 0.00041 0.01316 0.00801 2.14828 A13 2.15550 0.00650 -0.00493 0.03445 0.02397 2.17948 A14 2.00500 -0.00276 -0.00222 -0.01107 -0.01337 1.99163 A15 2.09897 -0.00036 0.00281 0.00406 0.00362 2.10260 A16 2.17281 0.00327 -0.00331 0.02266 0.01609 2.18889 D1 -0.00485 0.00060 0.00175 0.00016 0.00166 -0.00319 D2 2.14467 0.00303 -0.00359 0.02982 0.02594 2.17062 D3 -2.05120 -0.00188 -0.00066 -0.00670 -0.00752 -2.05871 D4 0.00197 -0.00027 -0.00307 0.01872 0.01549 0.01746 D5 3.02757 0.00126 -0.01803 0.16140 0.14300 -3.11262 D6 -2.12769 0.00014 0.00023 0.00564 0.00587 -2.12182 D7 0.89791 0.00166 -0.01473 0.14832 0.13338 1.03129 D8 2.05759 0.00037 -0.00116 0.01861 0.01742 2.07501 D9 -1.20000 0.00189 -0.01613 0.16129 0.14493 -1.05507 D10 0.00682 -0.00082 -0.00005 -0.01780 -0.01837 -0.01155 D11 3.01030 0.00416 -0.01925 0.19282 0.17393 -3.09896 D12 -0.00704 0.00090 -0.00181 0.03309 0.03117 0.02414 D13 2.96430 0.00506 -0.01866 0.21117 0.19171 -3.12718 D14 -2.99908 -0.00476 0.01810 -0.19549 -0.17670 3.10741 D15 -0.02775 -0.00060 0.00125 -0.01741 -0.01616 -0.04391 D16 0.00284 -0.00036 0.00329 -0.03274 -0.02928 -0.02643 D17 -3.01717 -0.00165 0.01786 -0.18075 -0.16304 3.10298 D18 -2.96678 -0.00392 0.01909 -0.21016 -0.19132 3.12509 D19 0.29640 -0.00522 0.03366 -0.35816 -0.32508 -0.02868 Item Value Threshold Converged? Maximum Force 0.046376 0.000450 NO RMS Force 0.007965 0.000300 NO Maximum Displacement 0.229413 0.001800 NO RMS Displacement 0.070721 0.001200 NO Predicted change in Energy=-9.381176D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125199 -0.055820 0.079442 2 16 0 -0.033060 0.087579 1.896895 3 6 0 1.627306 0.192777 2.093290 4 6 0 2.382840 0.118990 0.903846 5 6 0 1.575008 0.001214 -0.220341 6 1 0 1.926283 -0.037566 -1.244836 7 1 0 3.464856 0.160633 0.887214 8 1 0 2.034119 0.257713 3.096617 9 1 0 -0.368996 -0.958420 -0.284011 10 35 0 -0.772476 1.474338 -0.776047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.829957 0.000000 3 C 2.524621 1.675247 0.000000 4 C 2.409801 2.612222 1.411047 0.000000 5 C 1.481577 2.660080 2.322137 1.389337 0.000000 6 H 2.235610 3.704748 3.359395 2.202223 1.083738 7 H 3.442769 3.641457 2.198236 1.082945 2.196274 8 H 3.584079 2.396144 1.084609 2.224656 3.358390 9 H 1.091335 2.441990 3.310896 3.185029 2.168894 10 Br 1.969534 3.100718 3.954042 3.822960 2.826585 6 7 8 9 10 6 H 0.000000 7 H 2.636689 0.000000 8 H 4.352819 2.633988 0.000000 9 H 2.653198 4.162026 4.322335 0.000000 10 Br 3.128724 4.737851 4.935045 2.514598 0.000000 Stoichiometry C4H4BrS(1+) Framework group C1[X(C4H4BrS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120944 0.113170 0.751448 2 16 0 -1.207852 -1.227110 0.142332 3 6 0 -2.318255 -0.130973 -0.467540 4 6 0 -1.998718 1.228674 -0.266766 5 6 0 -0.782592 1.387428 0.385993 6 1 0 -0.313889 2.336474 0.618626 7 1 0 -2.634287 2.040509 -0.598044 8 1 0 -3.226956 -0.504795 -0.926775 9 1 0 0.071665 0.002448 1.819930 10 35 0 1.621490 0.004838 -0.160281 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2461128 1.2362300 1.0339138 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 220 symmetry adapted basis functions of A symmetry. 220 basis functions, 356 primitive gaussians, 234 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 468.3653144123 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 220 RedAO= T EigKep= 2.11D-05 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126950/Gau-72343.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.003775 -0.002649 -0.003765 Ang= 0.68 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3126.92621422 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007631454 0.004472966 -0.002663979 2 16 0.001059026 -0.000658956 0.004176461 3 6 -0.005993803 -0.007128241 -0.001677833 4 6 -0.012214198 -0.000610757 -0.023366822 5 6 0.011732431 0.001418134 0.023391215 6 1 0.000232557 -0.000911430 0.000779871 7 1 -0.001291863 0.000817596 -0.000208542 8 1 0.000624570 0.002488354 -0.000646738 9 1 -0.000545026 -0.000186302 0.001982649 10 35 -0.001235149 0.000298637 -0.001766281 ------------------------------------------------------------------- Cartesian Forces: Max 0.023391215 RMS 0.007294162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027198491 RMS 0.004449561 Search for a local minimum. Step number 4 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.77D-03 DEPred=-9.38D-03 R= 4.02D-01 Trust test= 4.02D-01 RLast= 5.96D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00308 0.00365 0.01382 0.01866 0.02637 Eigenvalues --- 0.06243 0.08510 0.10905 0.15469 0.15985 Eigenvalues --- 0.15994 0.16065 0.16485 0.21504 0.23989 Eigenvalues --- 0.25326 0.26522 0.29892 0.32429 0.33414 Eigenvalues --- 0.33577 0.34665 0.47217 0.51102 RFO step: Lambda=-7.08792755D-04 EMin= 3.08170490D-03 Quartic linear search produced a step of -0.31540. Iteration 1 RMS(Cart)= 0.02297004 RMS(Int)= 0.00078789 Iteration 2 RMS(Cart)= 0.00049194 RMS(Int)= 0.00062492 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00062492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.45812 0.00082 -0.00692 0.01341 0.00697 3.46509 R2 2.79977 -0.00347 -0.00951 0.00008 -0.00940 2.79038 R3 2.06232 -0.00026 -0.00041 -0.00044 -0.00085 2.06147 R4 3.72188 0.00156 -0.00088 0.01042 0.00953 3.73141 R5 3.16576 -0.00427 -0.00655 -0.00756 -0.01399 3.15177 R6 2.66649 0.00160 -0.00498 0.01256 0.00720 2.67369 R7 2.04961 -0.00022 -0.00082 0.00032 -0.00050 2.04911 R8 2.62547 -0.02720 -0.04409 -0.00863 -0.05316 2.57231 R9 2.04647 -0.00126 -0.00072 -0.00216 -0.00288 2.04359 R10 2.04797 -0.00063 -0.00075 -0.00055 -0.00130 2.04667 A1 1.85727 0.00127 -0.00060 0.00257 0.00152 1.85879 A2 1.93522 -0.00268 0.00111 -0.02560 -0.02436 1.91086 A3 1.90826 0.00155 0.00088 0.01466 0.01559 1.92385 A4 1.99060 0.00039 -0.00644 0.00922 0.00293 1.99352 A5 1.90520 0.00033 -0.00256 0.01358 0.01088 1.91609 A6 1.86659 -0.00074 0.00756 -0.01307 -0.00548 1.86112 A7 1.60644 -0.00717 -0.00672 -0.00800 -0.01485 1.59160 A8 2.01372 0.00223 -0.00264 0.00991 0.00681 2.02053 A9 2.07596 -0.00021 -0.00131 0.00222 0.00209 2.07805 A10 2.19208 -0.00190 0.00144 -0.01068 -0.00804 2.18404 A11 1.95538 0.00118 0.00585 -0.00616 -0.00075 1.95463 A12 2.14828 -0.00042 -0.00253 -0.00305 -0.00352 2.14476 A13 2.17948 -0.00076 -0.00756 0.00981 0.00430 2.18378 A14 1.99163 0.00254 0.00422 0.00313 0.00683 1.99846 A15 2.10260 -0.00087 -0.00114 -0.00509 -0.00486 2.09774 A16 2.18889 -0.00167 -0.00507 0.00128 -0.00242 2.18648 D1 -0.00319 0.00061 -0.00052 0.01005 0.00928 0.00609 D2 2.17062 0.00027 -0.00818 0.00729 -0.00096 2.16966 D3 -2.05871 -0.00128 0.00237 -0.01497 -0.01278 -2.07150 D4 0.01746 -0.00142 -0.00489 -0.04039 -0.04541 -0.02795 D5 -3.11262 -0.00125 -0.04510 0.02078 -0.02431 -3.13693 D6 -2.12182 0.00081 -0.00185 -0.01569 -0.01759 -2.13941 D7 1.03129 0.00098 -0.04207 0.04548 0.00351 1.03480 D8 2.07501 0.00127 -0.00549 -0.01469 -0.02031 2.05470 D9 -1.05507 0.00144 -0.04571 0.04649 0.00079 -1.05428 D10 -0.01155 0.00048 0.00579 0.02193 0.02769 0.01613 D11 -3.09896 -0.00167 -0.05486 -0.00531 -0.06086 3.12337 D12 0.02414 -0.00134 -0.00983 -0.05022 -0.06014 -0.03600 D13 -3.12718 -0.00076 -0.06046 0.01482 -0.04542 3.11058 D14 3.10741 0.00104 0.05573 -0.02037 0.03490 -3.14088 D15 -0.04391 0.00162 0.00510 0.04467 0.04962 0.00571 D16 -0.02643 0.00184 0.00923 0.05797 0.06695 0.04052 D17 3.10298 0.00167 0.05142 -0.00677 0.04460 -3.13560 D18 3.12509 0.00124 0.06034 -0.00837 0.05190 -3.10620 D19 -0.02868 0.00107 0.10253 -0.07311 0.02955 0.00086 Item Value Threshold Converged? Maximum Force 0.027198 0.000450 NO RMS Force 0.004450 0.000300 NO Maximum Displacement 0.078440 0.001800 NO RMS Displacement 0.023009 0.001200 NO Predicted change in Energy=-1.221763D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133383 -0.044992 0.083134 2 16 0 -0.035612 0.072801 1.905174 3 6 0 1.620060 0.156115 2.088261 4 6 0 2.373519 0.126792 0.891074 5 6 0 1.580854 -0.011680 -0.206830 6 1 0 1.932756 -0.064011 -1.229778 7 1 0 3.452180 0.202142 0.874160 8 1 0 2.035304 0.259544 3.084591 9 1 0 -0.373626 -0.943240 -0.271997 10 35 0 -0.757741 1.487966 -0.785718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.833648 0.000000 3 C 2.504233 1.667847 0.000000 4 C 2.387569 2.614426 1.414855 0.000000 5 C 1.476604 2.660951 2.301550 1.361207 0.000000 6 H 2.227520 3.704203 3.340003 2.174556 1.083050 7 H 3.420703 3.639287 2.198368 1.081422 2.171663 8 H 3.566341 2.390520 1.084343 2.223405 3.333697 9 H 1.090884 2.426246 3.279357 3.169307 2.166113 10 Br 1.974579 3.124910 3.960747 3.803842 2.837794 6 7 8 9 10 6 H 0.000000 7 H 2.608839 0.000000 8 H 4.327700 2.626183 0.000000 9 H 2.647600 4.154801 4.303059 0.000000 10 Br 3.137610 4.704463 4.928429 2.514401 0.000000 Stoichiometry C4H4BrS(1+) Framework group C1[X(C4H4BrS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128498 0.105221 0.739869 2 16 0 -1.229578 -1.230036 0.134083 3 6 0 -2.320952 -0.112493 -0.450478 4 6 0 -1.965792 1.245437 -0.272426 5 6 0 -0.789706 1.380859 0.399414 6 1 0 -0.321086 2.322832 0.656475 7 1 0 -2.574777 2.063629 -0.631832 8 1 0 -3.213678 -0.462876 -0.956513 9 1 0 0.057257 -0.031986 1.806029 10 35 0 1.627292 0.002138 -0.157650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2409000 1.2324470 1.0298101 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 220 symmetry adapted basis functions of A symmetry. 220 basis functions, 356 primitive gaussians, 234 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 468.1204704346 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 220 RedAO= T EigKep= 1.98D-05 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126950/Gau-72343.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999988 -0.003663 0.001250 0.002861 Ang= -0.55 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3126.92747932 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000634424 0.000452376 -0.002956699 2 16 0.000599768 -0.000699763 0.001161737 3 6 -0.001902627 0.002616352 0.001501733 4 6 -0.001051469 -0.002570124 -0.004468783 5 6 0.001418610 0.003325031 0.003759706 6 1 -0.000048114 -0.000213609 -0.000035996 7 1 -0.000071699 -0.000533453 0.000329274 8 1 0.000681764 -0.000790156 -0.000021156 9 1 -0.000579382 -0.000113794 0.000518758 10 35 0.000318725 -0.001472861 0.000211427 ------------------------------------------------------------------- Cartesian Forces: Max 0.004468783 RMS 0.001669569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003471561 RMS 0.000801965 Search for a local minimum. Step number 5 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -1.27D-03 DEPred=-1.22D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 1.4270D+00 5.3881D-01 Trust test= 1.04D+00 RLast= 1.80D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00326 0.00383 0.01567 0.01890 0.02827 Eigenvalues --- 0.06187 0.08187 0.10450 0.15423 0.15858 Eigenvalues --- 0.15991 0.16303 0.16634 0.21341 0.23938 Eigenvalues --- 0.25276 0.25596 0.29212 0.32290 0.33404 Eigenvalues --- 0.33474 0.34666 0.42453 0.50903 RFO step: Lambda=-8.39651734D-04 EMin= 3.26475221D-03 Quartic linear search produced a step of -0.02682. Iteration 1 RMS(Cart)= 0.05670382 RMS(Int)= 0.00234487 Iteration 2 RMS(Cart)= 0.00269000 RMS(Int)= 0.00114551 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00114551 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00114551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46509 0.00137 -0.00019 0.01099 0.01061 3.47570 R2 2.79038 -0.00042 0.00025 -0.00503 -0.00472 2.78566 R3 2.06147 0.00019 0.00002 0.00023 0.00025 2.06172 R4 3.73141 -0.00138 -0.00026 -0.00190 -0.00215 3.72926 R5 3.15177 -0.00063 0.00038 -0.00975 -0.00951 3.14226 R6 2.67369 0.00138 -0.00019 0.00890 0.00884 2.68252 R7 2.04911 0.00017 0.00001 0.00044 0.00046 2.04957 R8 2.57231 -0.00347 0.00143 -0.02765 -0.02597 2.54633 R9 2.04359 -0.00011 0.00008 -0.00178 -0.00170 2.04189 R10 2.04667 0.00003 0.00003 -0.00049 -0.00046 2.04621 A1 1.85879 -0.00054 -0.00004 -0.00239 -0.00321 1.85557 A2 1.91086 -0.00035 0.00065 -0.01871 -0.01761 1.89325 A3 1.92385 0.00045 -0.00042 0.01190 0.01153 1.93539 A4 1.99352 0.00067 -0.00008 0.01141 0.01123 2.00476 A5 1.91609 0.00038 -0.00029 0.00828 0.00836 1.92445 A6 1.86112 -0.00058 0.00015 -0.00992 -0.00986 1.85126 A7 1.59160 -0.00027 0.00040 -0.00532 -0.00646 1.58514 A8 2.02053 -0.00041 -0.00018 0.00273 0.00179 2.02232 A9 2.07805 0.00086 -0.00006 0.00645 0.00658 2.08463 A10 2.18404 -0.00041 0.00022 -0.00820 -0.00780 2.17624 A11 1.95463 0.00039 0.00002 -0.00012 -0.00034 1.95429 A12 2.14476 -0.00049 0.00009 -0.00575 -0.00554 2.13922 A13 2.18378 0.00010 -0.00012 0.00588 0.00589 2.18967 A14 1.99846 0.00087 -0.00018 0.00871 0.00396 2.00242 A15 2.09774 -0.00050 0.00013 -0.00432 -0.00820 2.08954 A16 2.18648 -0.00035 0.00006 0.00069 -0.00335 2.18313 D1 0.00609 -0.00005 -0.00025 -0.08562 -0.08534 -0.07926 D2 2.16966 0.00022 0.00003 -0.08438 -0.08406 2.08560 D3 -2.07150 -0.00043 0.00034 -0.10059 -0.09982 -2.17132 D4 -0.02795 0.00055 0.00122 0.12583 0.12710 0.09915 D5 -3.13693 -0.00034 0.00065 -0.03602 -0.03507 3.11119 D6 -2.13941 0.00095 0.00047 0.14401 0.14464 -1.99477 D7 1.03480 0.00007 -0.00009 -0.01784 -0.01754 1.01727 D8 2.05470 0.00097 0.00054 0.14313 0.14360 2.19830 D9 -1.05428 0.00009 -0.00002 -0.01872 -0.01857 -1.07285 D10 0.01613 -0.00050 -0.00074 0.03247 0.03177 0.04790 D11 3.12337 0.00063 0.00163 0.06198 0.06374 -3.09607 D12 -0.03600 0.00091 0.00161 0.03705 0.03842 0.00242 D13 3.11058 0.00078 0.00122 0.03394 0.03504 -3.13756 D14 -3.14088 -0.00033 -0.00094 0.00516 0.00422 -3.13665 D15 0.00571 -0.00046 -0.00133 0.00205 0.00085 0.00655 D16 0.04052 -0.00091 -0.00180 -0.10876 -0.11054 -0.07002 D17 -3.13560 0.00003 -0.00120 0.06251 0.06154 -3.07407 D18 -3.10620 -0.00077 -0.00139 -0.10560 -0.10708 3.06990 D19 0.00086 0.00016 -0.00079 0.06567 0.06499 0.06585 Item Value Threshold Converged? Maximum Force 0.003472 0.000450 NO RMS Force 0.000802 0.000300 NO Maximum Displacement 0.157416 0.001800 NO RMS Displacement 0.056591 0.001200 NO Predicted change in Energy=-4.754013D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141944 -0.019268 0.083065 2 16 0 -0.034340 0.139310 1.906978 3 6 0 1.618358 0.159062 2.089043 4 6 0 2.374315 0.117559 0.888262 5 6 0 1.585172 0.071621 -0.202974 6 1 0 1.937577 -0.025050 -1.222257 7 1 0 3.454803 0.121818 0.880726 8 1 0 2.044412 0.203775 3.085437 9 1 0 -0.329953 -0.951764 -0.230118 10 35 0 -0.831211 1.424374 -0.846090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.839261 0.000000 3 C 2.497108 1.662813 0.000000 4 C 2.377088 2.615315 1.419531 0.000000 5 C 1.474105 2.660695 2.293924 1.347462 0.000000 6 H 2.219954 3.702375 3.331742 2.159947 1.082808 7 H 3.410455 3.636979 2.198624 1.080523 2.161584 8 H 3.561372 2.390425 1.084584 2.223476 3.322952 9 H 1.091018 2.417645 3.226199 3.115653 2.171580 10 Br 1.973439 3.140983 4.026960 3.871840 2.842964 6 7 8 9 10 6 H 0.000000 7 H 2.597323 0.000000 8 H 4.315090 2.618524 0.000000 9 H 2.642884 4.087901 4.238606 0.000000 10 Br 3.147780 4.800882 5.021551 2.505338 0.000000 Stoichiometry C4H4BrS(1+) Framework group C1[X(C4H4BrS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132815 0.128226 0.693369 2 16 0 -1.225184 -1.232798 0.112661 3 6 0 -2.366080 -0.133727 -0.392656 4 6 0 -2.019291 1.234151 -0.238664 5 6 0 -0.794004 1.385960 0.301039 6 1 0 -0.343614 2.334452 0.565585 7 1 0 -2.680930 2.038045 -0.527658 8 1 0 -3.301648 -0.490153 -0.809784 9 1 0 0.027257 0.009314 1.766009 10 35 0 1.650715 0.004156 -0.142151 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3657400 1.2078522 1.0050967 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 220 symmetry adapted basis functions of A symmetry. 220 basis functions, 356 primitive gaussians, 234 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 466.7722078854 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 220 RedAO= T EigKep= 1.97D-05 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126950/Gau-72343.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004312 -0.000609 -0.002845 Ang= 0.60 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3126.92683908 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002811664 0.010412620 -0.002395758 2 16 -0.000665810 -0.002419213 -0.000271842 3 6 0.001863451 0.000452814 0.001940063 4 6 0.003681870 0.002902805 0.007131125 5 6 -0.004167266 -0.014208048 -0.006680634 6 1 -0.000016479 0.003360882 -0.000748965 7 1 0.000569882 0.001090779 0.000059797 8 1 0.000153922 0.000496748 0.000040775 9 1 0.001406718 -0.001086713 -0.000045865 10 35 -0.000014625 -0.001002672 0.000971304 ------------------------------------------------------------------- Cartesian Forces: Max 0.014208048 RMS 0.004046965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009135590 RMS 0.001872964 Search for a local minimum. Step number 6 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 6 5 DE= 6.40D-04 DEPred=-4.75D-04 R=-1.35D+00 Trust test=-1.35D+00 RLast= 3.54D-01 DXMaxT set to 4.24D-01 ITU= -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00349 0.01186 0.01595 0.02109 0.02747 Eigenvalues --- 0.06473 0.07782 0.10698 0.15375 0.15523 Eigenvalues --- 0.15852 0.16010 0.16854 0.21119 0.23766 Eigenvalues --- 0.25165 0.25292 0.29403 0.32297 0.33390 Eigenvalues --- 0.33497 0.34665 0.45408 0.50132 RFO step: Lambda=-2.14202824D-04 EMin= 3.49380436D-03 Quartic linear search produced a step of -0.71517. Iteration 1 RMS(Cart)= 0.03604905 RMS(Int)= 0.00113585 Iteration 2 RMS(Cart)= 0.00136025 RMS(Int)= 0.00032358 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00032358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47570 0.00101 -0.00759 0.00604 -0.00169 3.47401 R2 2.78566 0.00016 0.00338 -0.00247 0.00120 2.78686 R3 2.06172 0.00033 -0.00018 0.00087 0.00069 2.06242 R4 3.72926 -0.00118 0.00154 -0.00997 -0.00843 3.72083 R5 3.14226 0.00165 0.00680 -0.00059 0.00586 3.14813 R6 2.68252 0.00010 -0.00632 0.00282 -0.00353 2.67900 R7 2.04957 0.00012 -0.00033 0.00058 0.00025 2.04982 R8 2.54633 0.00914 0.01858 -0.00914 0.00977 2.55610 R9 2.04189 0.00057 0.00121 -0.00006 0.00115 2.04305 R10 2.04621 0.00040 0.00033 0.00031 0.00063 2.04684 A1 1.85557 -0.00032 0.00230 -0.00286 0.00009 1.85567 A2 1.89325 -0.00010 0.01259 -0.01040 0.00188 1.89513 A3 1.93539 0.00005 -0.00825 0.00806 -0.00032 1.93506 A4 2.00476 -0.00247 -0.00803 -0.00303 -0.01108 1.99367 A5 1.92445 0.00250 -0.00598 0.01009 0.00389 1.92834 A6 1.85126 0.00033 0.00705 -0.00160 0.00552 1.85678 A7 1.58514 0.00246 0.00462 0.00062 0.00495 1.59009 A8 2.02232 -0.00122 -0.00128 -0.00238 -0.00347 2.01885 A9 2.08463 0.00074 -0.00470 0.00587 0.00123 2.08586 A10 2.17624 0.00049 0.00558 -0.00342 0.00222 2.17846 A11 1.95429 0.00004 0.00025 0.00178 0.00264 1.95693 A12 2.13922 -0.00013 0.00396 -0.00280 0.00064 2.13986 A13 2.18967 0.00009 -0.00421 0.00107 -0.00366 2.18601 A14 2.00242 -0.00063 -0.00283 0.00293 0.00062 2.00303 A15 2.08954 0.00046 0.00586 0.00026 0.00506 2.09460 A16 2.18313 0.00058 0.00240 0.00091 0.00225 2.18538 D1 -0.07926 0.00244 0.06104 0.01363 0.07446 -0.00479 D2 2.08560 -0.00078 0.06012 0.00225 0.06228 2.14788 D3 -2.17132 -0.00041 0.07139 -0.00129 0.06989 -2.10143 D4 0.09915 -0.00322 -0.09090 0.00794 -0.08299 0.01616 D5 3.11119 0.00011 0.02508 0.04058 0.06565 -3.10635 D6 -1.99477 -0.00137 -0.10344 0.02486 -0.07876 -2.07353 D7 1.01727 0.00195 0.01254 0.05751 0.06988 1.08714 D8 2.19830 -0.00197 -0.10270 0.02151 -0.08116 2.11714 D9 -1.07285 0.00136 0.01328 0.05415 0.06748 -1.00537 D10 0.04790 -0.00157 -0.02272 -0.03198 -0.05480 -0.00689 D11 -3.09607 -0.00143 -0.04559 -0.00077 -0.04652 3.14059 D12 0.00242 -0.00002 -0.02747 0.04291 0.01554 0.01795 D13 -3.13756 -0.00021 -0.02506 0.01048 -0.01454 3.13108 D14 -3.13665 -0.00017 -0.00302 0.00984 0.00677 -3.12988 D15 0.00655 -0.00035 -0.00061 -0.02259 -0.02331 -0.01675 D16 -0.07002 0.00219 0.07905 -0.03086 0.04824 -0.02178 D17 -3.07407 -0.00133 -0.04401 -0.06547 -0.10952 3.09960 D18 3.06990 0.00239 0.07658 0.00269 0.07928 -3.13401 D19 0.06585 -0.00113 -0.04648 -0.03192 -0.07849 -0.01263 Item Value Threshold Converged? Maximum Force 0.009136 0.000450 NO RMS Force 0.001873 0.000300 NO Maximum Displacement 0.117039 0.001800 NO RMS Displacement 0.036082 0.001200 NO Predicted change in Energy=-2.327136D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136483 -0.034057 0.080786 2 16 0 -0.035213 0.089304 1.906957 3 6 0 1.618812 0.167715 2.089520 4 6 0 2.372752 0.103249 0.890692 5 6 0 1.582924 0.009687 -0.203394 6 1 0 1.934836 -0.014997 -1.227477 7 1 0 3.452632 0.153758 0.878203 8 1 0 2.043018 0.256306 3.083911 9 1 0 -0.358355 -0.947325 -0.254168 10 35 0 -0.786811 1.457796 -0.812960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.838369 0.000000 3 C 2.504601 1.665916 0.000000 4 C 2.382373 2.613673 1.417663 0.000000 5 C 1.474741 2.660505 2.298633 1.352630 0.000000 6 H 2.223959 3.703600 3.337024 2.166194 1.083143 7 H 3.415845 3.636971 2.197813 1.081133 2.164814 8 H 3.569026 2.394192 1.084718 2.223142 3.328495 9 H 1.091383 2.418571 3.262726 3.142190 2.164951 10 Br 1.968979 3.136179 3.984435 3.836674 2.843279 6 7 8 9 10 6 H 0.000000 7 H 2.601168 0.000000 8 H 4.321271 2.619671 0.000000 9 H 2.659943 4.125321 4.284635 0.000000 10 Br 3.122228 4.746939 4.963579 2.506079 0.000000 Stoichiometry C4H4BrS(1+) Framework group C1[X(C4H4BrS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126068 0.115543 0.716220 2 16 0 -1.231873 -1.231052 0.130151 3 6 0 -2.334267 -0.120714 -0.441824 4 6 0 -1.992371 1.241089 -0.245944 5 6 0 -0.793918 1.382627 0.365026 6 1 0 -0.312024 2.327738 0.583528 7 1 0 -2.621603 2.053766 -0.581314 8 1 0 -3.243283 -0.468316 -0.920860 9 1 0 0.047817 -0.017758 1.785384 10 35 0 1.637680 0.002575 -0.151715 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2913456 1.2209336 1.0186852 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 220 symmetry adapted basis functions of A symmetry. 220 basis functions, 356 primitive gaussians, 234 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 467.5551611629 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 220 RedAO= T EigKep= 1.95D-05 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/126950/Gau-72343.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.001698 -0.000299 -0.000952 Ang= 0.23 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999995 -0.002608 0.000311 0.001893 Ang= -0.37 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3126.92759886 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001006179 0.001399926 -0.001562127 2 16 0.000255618 0.000939605 0.000541937 3 6 -0.000334583 -0.002314190 0.001155680 4 6 0.002355181 0.002477359 0.002247735 5 6 -0.001656940 -0.000373523 -0.002889351 6 1 -0.000004004 -0.001061649 -0.000044517 7 1 0.000169031 -0.000102184 0.000146481 8 1 -0.000008764 0.000046078 -0.000092080 9 1 0.000258103 -0.000449351 -0.000020360 10 35 -0.000027465 -0.000562071 0.000516602 ------------------------------------------------------------------- Cartesian Forces: Max 0.002889351 RMS 0.001203881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003798379 RMS 0.000709681 Search for a local minimum. Step number 7 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 6 5 7 DE= -1.20D-04 DEPred=-2.33D-04 R= 5.14D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 7.1352D-01 5.2723D-01 Trust test= 5.14D-01 RLast= 1.76D-01 DXMaxT set to 5.27D-01 ITU= 1 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00443 0.01659 0.01842 0.02194 0.03123 Eigenvalues --- 0.04745 0.07727 0.10841 0.14866 0.15549 Eigenvalues --- 0.15992 0.16163 0.16775 0.21201 0.23455 Eigenvalues --- 0.24931 0.25519 0.29895 0.32298 0.33402 Eigenvalues --- 0.33567 0.34666 0.48165 0.52670 RFO step: Lambda=-1.33261164D-04 EMin= 4.43077561D-03 Quartic linear search produced a step of -0.32211. Iteration 1 RMS(Cart)= 0.01285863 RMS(Int)= 0.00019013 Iteration 2 RMS(Cart)= 0.00019654 RMS(Int)= 0.00007288 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47401 0.00096 -0.00287 0.00942 0.00652 3.48053 R2 2.78686 0.00052 0.00113 -0.00166 -0.00049 2.78637 R3 2.06242 0.00026 -0.00030 0.00085 0.00055 2.06297 R4 3.72083 -0.00065 0.00341 -0.00741 -0.00400 3.71683 R5 3.14813 -0.00003 0.00117 -0.00346 -0.00233 3.14579 R6 2.67900 0.00062 -0.00171 0.00575 0.00404 2.68304 R7 2.04982 -0.00008 -0.00023 0.00024 0.00001 2.04983 R8 2.55610 0.00380 0.00522 -0.00090 0.00437 2.56047 R9 2.04305 0.00016 0.00018 -0.00032 -0.00014 2.04290 R10 2.04684 0.00006 -0.00006 0.00018 0.00012 2.04696 A1 1.85567 -0.00028 0.00100 -0.00195 -0.00087 1.85479 A2 1.89513 -0.00006 0.00507 -0.01384 -0.00881 1.88632 A3 1.93506 -0.00012 -0.00361 0.00859 0.00494 1.94001 A4 1.99367 -0.00022 -0.00005 -0.00214 -0.00218 1.99149 A5 1.92834 0.00068 -0.00395 0.01290 0.00891 1.93726 A6 1.85678 -0.00001 0.00140 -0.00347 -0.00206 1.85472 A7 1.59009 0.00096 0.00049 0.00017 0.00062 1.59070 A8 2.01885 -0.00014 0.00054 0.00003 0.00069 2.01953 A9 2.08586 0.00010 -0.00252 0.00443 0.00198 2.08784 A10 2.17846 0.00004 0.00180 -0.00452 -0.00265 2.17581 A11 1.95693 -0.00025 -0.00074 -0.00016 -0.00092 1.95601 A12 2.13986 -0.00000 0.00158 -0.00306 -0.00170 2.13816 A13 2.18601 0.00027 -0.00072 0.00391 0.00298 2.18899 A14 2.00303 -0.00027 -0.00147 0.00206 0.00065 2.00369 A15 2.09460 0.00005 0.00101 -0.00233 -0.00149 2.09311 A16 2.18538 0.00022 0.00035 0.00081 0.00099 2.18637 D1 -0.00479 -0.00018 0.00350 -0.00431 -0.00084 -0.00564 D2 2.14788 -0.00065 0.00702 -0.01594 -0.00895 2.13893 D3 -2.10143 -0.00077 0.00964 -0.02350 -0.01390 -2.11532 D4 0.01616 -0.00030 -0.01421 -0.00097 -0.01519 0.00097 D5 -3.10635 -0.00044 -0.00985 -0.03029 -0.04014 3.13670 D6 -2.07353 0.00010 -0.02122 0.01890 -0.00235 -2.07588 D7 1.08714 -0.00003 -0.01686 -0.01042 -0.02730 1.05984 D8 2.11714 -0.00023 -0.02011 0.01540 -0.00471 2.11243 D9 -1.00537 -0.00037 -0.01575 -0.01392 -0.02966 -1.03504 D10 -0.00689 0.00060 0.00742 0.00874 0.01611 0.00922 D11 3.14059 0.00004 -0.00555 0.01743 0.01176 -3.13083 D12 0.01795 -0.00090 -0.01738 -0.01101 -0.02836 -0.01041 D13 3.13108 -0.00015 -0.00660 0.01446 0.00781 3.13889 D14 -3.12988 -0.00031 -0.00354 -0.02019 -0.02375 3.12956 D15 -0.01675 0.00044 0.00724 0.00528 0.01243 -0.00433 D16 -0.02178 0.00073 0.02007 0.00715 0.02723 0.00545 D17 3.09960 0.00087 0.01546 0.03818 0.05368 -3.12991 D18 -3.13401 -0.00003 0.00896 -0.01899 -0.01011 3.13907 D19 -0.01263 0.00011 0.00435 0.01204 0.01634 0.00371 Item Value Threshold Converged? Maximum Force 0.003798 0.000450 NO RMS Force 0.000710 0.000300 NO Maximum Displacement 0.052585 0.001800 NO RMS Displacement 0.012848 0.001200 NO Predicted change in Energy=-1.023684D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137087 -0.023942 0.077651 2 16 0 -0.034337 0.092661 1.907763 3 6 0 1.618661 0.163583 2.091425 4 6 0 2.374242 0.121673 0.890102 5 6 0 1.583622 0.016386 -0.205209 6 1 0 1.936169 -0.042823 -1.227727 7 1 0 3.454471 0.163047 0.881443 8 1 0 2.045039 0.235214 3.086259 9 1 0 -0.356074 -0.940727 -0.251059 10 35 0 -0.797802 1.456367 -0.818575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.841818 0.000000 3 C 2.507093 1.664682 0.000000 4 C 2.384563 2.614905 1.419802 0.000000 5 C 1.474482 2.662379 2.301614 1.354944 0.000000 6 H 2.222850 3.705745 3.340687 2.168909 1.083207 7 H 3.418492 3.637316 2.198694 1.081056 2.168502 8 H 3.571997 2.394363 1.084722 2.223595 3.330849 9 H 1.091674 2.414937 3.256734 3.144132 2.163466 10 Br 1.966864 3.142530 3.997335 3.842245 2.849726 6 7 8 9 10 6 H 0.000000 7 H 2.606957 0.000000 8 H 4.324307 2.617809 0.000000 9 H 2.648488 4.125668 4.276198 0.000000 10 Br 3.144769 4.758631 4.982036 2.502650 0.000000 Stoichiometry C4H4BrS(1+) Framework group C1[X(C4H4BrS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123602 0.118689 0.708059 2 16 0 -1.234711 -1.231219 0.128852 3 6 0 -2.343376 -0.123270 -0.431931 4 6 0 -1.993332 1.241431 -0.256152 5 6 0 -0.796556 1.384413 0.362845 6 1 0 -0.330292 2.329827 0.612097 7 1 0 -2.631095 2.051371 -0.581632 8 1 0 -3.261524 -0.470146 -0.893778 9 1 0 0.046870 -0.018330 1.777600 10 35 0 1.642075 0.002263 -0.150653 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2978002 1.2155284 1.0141503 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 220 symmetry adapted basis functions of A symmetry. 220 basis functions, 356 primitive gaussians, 234 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 467.0271726445 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 220 RedAO= T EigKep= 1.95D-05 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126950/Gau-72343.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000425 -0.000050 -0.000071 Ang= 0.05 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3126.92768272 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001256564 0.000503384 -0.000256407 2 16 -0.000163017 0.000750556 -0.000111672 3 6 0.000858086 -0.000425581 -0.000399501 4 6 0.000081173 -0.000260723 0.001752892 5 6 -0.000313051 -0.000582780 -0.001144397 6 1 0.000091527 0.000426003 -0.000026387 7 1 0.000152048 0.000232176 -0.000137154 8 1 -0.000147924 0.000112395 -0.000019342 9 1 0.000460378 -0.000433094 -0.000110439 10 35 0.000237344 -0.000322337 0.000452406 ------------------------------------------------------------------- Cartesian Forces: Max 0.001752892 RMS 0.000564797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001230434 RMS 0.000304226 Search for a local minimum. Step number 8 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 6 5 7 8 DE= -8.39D-05 DEPred=-1.02D-04 R= 8.19D-01 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 8.8670D-01 3.0092D-01 Trust test= 8.19D-01 RLast= 1.00D-01 DXMaxT set to 5.27D-01 ITU= 1 1 -1 1 0 1 1 0 Eigenvalues --- 0.00453 0.01642 0.02127 0.02206 0.03148 Eigenvalues --- 0.05191 0.08027 0.11321 0.14486 0.15632 Eigenvalues --- 0.16001 0.16287 0.16765 0.21367 0.23693 Eigenvalues --- 0.24811 0.25617 0.30024 0.32298 0.33409 Eigenvalues --- 0.33589 0.34666 0.48877 0.50668 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-6.04902527D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61152 0.38848 Iteration 1 RMS(Cart)= 0.01331181 RMS(Int)= 0.00012422 Iteration 2 RMS(Cart)= 0.00012152 RMS(Int)= 0.00003023 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.48053 0.00002 -0.00253 0.00463 0.00209 3.48262 R2 2.78637 0.00040 0.00019 0.00112 0.00130 2.78767 R3 2.06297 0.00019 -0.00021 0.00109 0.00087 2.06384 R4 3.71683 -0.00056 0.00155 -0.00799 -0.00644 3.71039 R5 3.14579 0.00033 0.00091 0.00028 0.00119 3.14698 R6 2.68304 -0.00066 -0.00157 0.00098 -0.00058 2.68246 R7 2.04983 -0.00007 -0.00000 -0.00008 -0.00008 2.04975 R8 2.56047 0.00123 -0.00170 0.00290 0.00120 2.56167 R9 2.04290 0.00016 0.00006 0.00038 0.00044 2.04334 R10 2.04696 0.00003 -0.00005 0.00023 0.00019 2.04715 A1 1.85479 -0.00018 0.00034 -0.00121 -0.00093 1.85386 A2 1.88632 0.00042 0.00342 -0.00526 -0.00182 1.88450 A3 1.94001 -0.00033 -0.00192 0.00252 0.00063 1.94063 A4 1.99149 -0.00038 0.00085 -0.00642 -0.00556 1.98593 A5 1.93726 0.00017 -0.00346 0.00805 0.00461 1.94187 A6 1.85472 0.00029 0.00080 0.00210 0.00290 1.85762 A7 1.59070 0.00029 -0.00024 0.00066 0.00037 1.59107 A8 2.01953 -0.00001 -0.00027 -0.00029 -0.00062 2.01892 A9 2.08784 -0.00012 -0.00077 0.00164 0.00083 2.08868 A10 2.17581 0.00014 0.00103 -0.00132 -0.00032 2.17548 A11 1.95601 0.00006 0.00036 0.00042 0.00083 1.95684 A12 2.13816 0.00010 0.00066 -0.00056 0.00019 2.13835 A13 2.18899 -0.00015 -0.00116 0.00007 -0.00100 2.18799 A14 2.00369 -0.00016 -0.00025 0.00014 -0.00015 2.00354 A15 2.09311 0.00018 0.00058 0.00031 0.00093 2.09404 A16 2.18637 -0.00003 -0.00039 -0.00043 -0.00078 2.18559 D1 -0.00564 -0.00019 0.00033 -0.02160 -0.02128 -0.02692 D2 2.13893 -0.00051 0.00347 -0.03289 -0.02943 2.10950 D3 -2.11532 -0.00009 0.00540 -0.03207 -0.02666 -2.14199 D4 0.00097 0.00020 0.00590 0.01343 0.01933 0.02031 D5 3.13670 0.00034 0.01559 0.01558 0.03118 -3.11531 D6 -2.07588 0.00003 0.00091 0.02450 0.02542 -2.05046 D7 1.05984 0.00017 0.01061 0.02665 0.03726 1.09710 D8 2.11243 -0.00021 0.00183 0.02033 0.02215 2.13458 D9 -1.03504 -0.00007 0.01152 0.02248 0.03400 -1.00104 D10 0.00922 0.00015 -0.00626 0.02602 0.01977 0.02899 D11 -3.13083 -0.00007 -0.00457 0.00771 0.00315 -3.12769 D12 -0.01041 -0.00005 0.01102 -0.02296 -0.01194 -0.02235 D13 3.13889 -0.00027 -0.00303 -0.01304 -0.01605 3.12284 D14 3.12956 0.00018 0.00923 -0.00360 0.00561 3.13517 D15 -0.00433 -0.00004 -0.00483 0.00632 0.00150 -0.00283 D16 0.00545 -0.00011 -0.01058 0.00419 -0.00639 -0.00094 D17 -3.12991 -0.00026 -0.02085 0.00191 -0.01895 3.13432 D18 3.13907 0.00012 0.00393 -0.00608 -0.00213 3.13693 D19 0.00371 -0.00003 -0.00635 -0.00836 -0.01470 -0.01099 Item Value Threshold Converged? Maximum Force 0.001230 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.043940 0.001800 NO RMS Displacement 0.013306 0.001200 NO Predicted change in Energy=-3.050354D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136182 -0.019584 0.077412 2 16 0 -0.034657 0.115913 1.907391 3 6 0 1.619803 0.156352 2.092847 4 6 0 2.374562 0.114844 0.891356 5 6 0 1.583442 0.020411 -0.205369 6 1 0 1.936337 -0.019575 -1.228803 7 1 0 3.455161 0.152298 0.882137 8 1 0 2.047116 0.225159 3.087431 9 1 0 -0.348962 -0.945577 -0.238711 10 35 0 -0.807906 1.441195 -0.833620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.842924 0.000000 3 C 2.508797 1.665312 0.000000 4 C 2.385564 2.614701 1.419494 0.000000 5 C 1.475170 2.662915 2.302520 1.355578 0.000000 6 H 2.224130 3.706600 3.341333 2.169144 1.083306 7 H 3.419465 3.637485 2.198721 1.081287 2.168731 8 H 3.573763 2.395455 1.084679 2.223091 3.331583 9 H 1.092136 2.414808 3.244448 3.133548 2.160655 10 Br 1.963456 3.141246 4.013578 3.855237 2.851644 6 7 8 9 10 6 H 0.000000 7 H 2.606230 0.000000 8 H 4.324586 2.617484 0.000000 9 H 2.657133 4.114970 4.263218 0.000000 10 Br 3.133830 4.772716 5.000454 2.502244 0.000000 Stoichiometry C4H4BrS(1+) Framework group C1[X(C4H4BrS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121998 0.122934 0.699034 2 16 0 -1.230402 -1.231650 0.122048 3 6 0 -2.357201 -0.127972 -0.412262 4 6 0 -2.005173 1.237654 -0.250686 5 6 0 -0.798297 1.386200 0.348459 6 1 0 -0.322452 2.334171 0.568633 7 1 0 -2.646805 2.045554 -0.574397 8 1 0 -3.280290 -0.477805 -0.861763 9 1 0 0.039482 -0.007414 1.771272 10 35 0 1.645500 0.002829 -0.147537 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3256191 1.2116340 1.0098615 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 220 symmetry adapted basis functions of A symmetry. 220 basis functions, 356 primitive gaussians, 234 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 466.8754143533 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 220 RedAO= T EigKep= 1.96D-05 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126950/Gau-72343.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001026 -0.000307 -0.000714 Ang= 0.15 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3126.92769100 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000451643 0.000954375 0.000005325 2 16 0.000102559 -0.000811975 -0.000078729 3 6 0.000360480 0.001040465 -0.000703135 4 6 0.000078621 -0.000710968 0.001135127 5 6 -0.000189415 0.000141578 -0.000610494 6 1 0.000029478 -0.000351398 0.000062299 7 1 0.000018122 0.000103114 -0.000090632 8 1 -0.000191965 -0.000133496 0.000054501 9 1 0.000249023 -0.000326621 0.000074929 10 35 -0.000005261 0.000094926 0.000150809 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135127 RMS 0.000452317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000597591 RMS 0.000224720 Search for a local minimum. Step number 9 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 6 5 7 8 9 DE= -8.28D-06 DEPred=-3.05D-05 R= 2.71D-01 Trust test= 2.71D-01 RLast= 9.29D-02 DXMaxT set to 5.27D-01 ITU= 0 1 1 -1 1 0 1 1 0 Eigenvalues --- 0.00691 0.01597 0.02057 0.02276 0.03788 Eigenvalues --- 0.04982 0.08051 0.11132 0.14494 0.15559 Eigenvalues --- 0.16002 0.16107 0.16818 0.21264 0.23794 Eigenvalues --- 0.24825 0.25925 0.29900 0.32298 0.33411 Eigenvalues --- 0.33571 0.34670 0.47612 0.51466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-3.07569697D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61089 0.35626 0.03285 Iteration 1 RMS(Cart)= 0.00543202 RMS(Int)= 0.00002183 Iteration 2 RMS(Cart)= 0.00002155 RMS(Int)= 0.00000426 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.48262 -0.00025 -0.00103 0.00012 -0.00091 3.48171 R2 2.78767 0.00014 -0.00049 0.00110 0.00061 2.78828 R3 2.06384 0.00014 -0.00036 0.00059 0.00023 2.06407 R4 3.71039 0.00000 0.00264 -0.00202 0.00061 3.71101 R5 3.14698 -0.00004 -0.00039 0.00025 -0.00013 3.14685 R6 2.68246 -0.00053 0.00009 -0.00100 -0.00091 2.68155 R7 2.04975 -0.00003 0.00003 -0.00013 -0.00010 2.04965 R8 2.56167 0.00060 -0.00061 0.00211 0.00150 2.56317 R9 2.04334 0.00002 -0.00017 0.00024 0.00008 2.04341 R10 2.04715 -0.00004 -0.00008 -0.00001 -0.00009 2.04707 A1 1.85386 -0.00002 0.00039 -0.00042 -0.00002 1.85384 A2 1.88450 -0.00008 0.00100 -0.00088 0.00013 1.88462 A3 1.94063 -0.00005 -0.00041 -0.00036 -0.00077 1.93987 A4 1.98593 -0.00041 0.00223 -0.00393 -0.00169 1.98424 A5 1.94187 0.00030 -0.00209 0.00238 0.00029 1.94216 A6 1.85762 0.00024 -0.00106 0.00305 0.00198 1.85960 A7 1.59107 0.00008 -0.00016 0.00057 0.00042 1.59149 A8 2.01892 0.00015 0.00022 0.00021 0.00043 2.01935 A9 2.08868 -0.00027 -0.00039 -0.00082 -0.00121 2.08747 A10 2.17548 0.00013 0.00021 0.00065 0.00087 2.17635 A11 1.95684 -0.00006 -0.00029 -0.00002 -0.00030 1.95654 A12 2.13835 0.00012 -0.00002 0.00063 0.00061 2.13897 A13 2.18799 -0.00005 0.00029 -0.00060 -0.00030 2.18768 A14 2.00354 -0.00013 0.00004 -0.00023 -0.00019 2.00335 A15 2.09404 0.00009 -0.00031 0.00058 0.00026 2.09430 A16 2.18559 0.00004 0.00027 -0.00033 -0.00006 2.18553 D1 -0.02692 0.00041 0.00831 0.00190 0.01021 -0.01671 D2 2.10950 -0.00014 0.01175 -0.00348 0.00826 2.11776 D3 -2.14199 0.00008 0.01083 -0.00053 0.01030 -2.13168 D4 0.02031 -0.00024 -0.00702 0.00017 -0.00685 0.01346 D5 -3.11531 -0.00031 -0.01081 -0.00233 -0.01314 -3.12845 D6 -2.05046 0.00011 -0.00981 0.00378 -0.00603 -2.05649 D7 1.09710 0.00004 -0.01360 0.00128 -0.01232 1.08479 D8 2.13458 -0.00014 -0.00847 0.00084 -0.00763 2.12696 D9 -1.00104 -0.00021 -0.01225 -0.00166 -0.01391 -1.01495 D10 0.02899 -0.00049 -0.00822 -0.00358 -0.01181 0.01718 D11 -3.12769 -0.00003 -0.00161 -0.00067 -0.00229 -3.12997 D12 -0.02235 0.00045 0.00558 0.00439 0.00997 -0.01238 D13 3.12284 0.00028 0.00599 -0.00037 0.00562 3.12846 D14 3.13517 -0.00004 -0.00140 0.00133 -0.00008 3.13509 D15 -0.00283 -0.00021 -0.00099 -0.00343 -0.00443 -0.00725 D16 -0.00094 -0.00010 0.00159 -0.00271 -0.00111 -0.00205 D17 3.13432 -0.00002 0.00561 -0.00006 0.00556 3.13988 D18 3.13693 0.00008 0.00116 0.00222 0.00338 3.14032 D19 -0.01099 0.00016 0.00518 0.00487 0.01005 -0.00094 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.017537 0.001800 NO RMS Displacement 0.005433 0.001200 NO Predicted change in Energy=-1.539961D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135839 -0.019930 0.076795 2 16 0 -0.034582 0.106633 1.906969 3 6 0 1.619481 0.160288 2.091971 4 6 0 2.374751 0.115034 0.891505 5 6 0 1.583466 0.019004 -0.205942 6 1 0 1.936945 -0.028732 -1.228795 7 1 0 3.455299 0.155001 0.882041 8 1 0 2.045322 0.230786 3.087012 9 1 0 -0.349200 -0.944562 -0.243868 10 35 0 -0.806242 1.447915 -0.825616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.842443 0.000000 3 C 2.508905 1.665242 0.000000 4 C 2.386356 2.614598 1.419013 0.000000 5 C 1.475494 2.662734 2.302534 1.356371 0.000000 6 H 2.224551 3.706516 3.341257 2.169796 1.083261 7 H 3.420210 3.637593 2.198678 1.081328 2.169322 8 H 3.573569 2.394560 1.084628 2.223101 3.331923 9 H 1.092259 2.414559 3.248468 3.135558 2.159883 10 Br 1.963780 3.140305 4.006798 3.852764 2.852453 6 7 8 9 10 6 H 0.000000 7 H 2.606680 0.000000 8 H 4.324961 2.618335 0.000000 9 H 2.652411 4.117149 4.267311 0.000000 10 Br 3.141356 4.769533 4.992142 2.504249 0.000000 Stoichiometry C4H4BrS(1+) Framework group C1[X(C4H4BrS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121762 0.122841 0.701789 2 16 0 -1.230180 -1.231543 0.125899 3 6 0 -2.351176 -0.128355 -0.421252 4 6 0 -2.004103 1.237119 -0.252083 5 6 0 -0.799403 1.386277 0.353057 6 1 0 -0.329387 2.334547 0.583975 7 1 0 -2.644675 2.044994 -0.578085 8 1 0 -3.271061 -0.479808 -0.875906 9 1 0 0.040025 -0.006868 1.774184 10 35 0 1.644190 0.002987 -0.148789 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3153381 1.2130661 1.0114974 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 220 symmetry adapted basis functions of A symmetry. 220 basis functions, 356 primitive gaussians, 234 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 466.9372281929 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 220 RedAO= T EigKep= 1.96D-05 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126950/Gau-72343.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000064 0.000110 -0.000105 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3126.92770809 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000212313 0.000297851 -0.000006609 2 16 0.000005946 -0.000006224 -0.000038336 3 6 0.000243994 0.000055109 -0.000360161 4 6 -0.000244567 -0.000052234 0.000258134 5 6 0.000093285 -0.000091717 0.000044784 6 1 0.000014817 -0.000016301 0.000014868 7 1 -0.000012783 0.000008386 -0.000066373 8 1 -0.000093770 -0.000002302 0.000039005 9 1 0.000151391 -0.000128233 -0.000026566 10 35 0.000054001 -0.000064335 0.000141254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360161 RMS 0.000136467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290199 RMS 0.000077610 Search for a local minimum. Step number 10 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 6 5 7 8 9 10 DE= -1.71D-05 DEPred=-1.54D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-02 DXNew= 8.8670D-01 1.1198D-01 Trust test= 1.11D+00 RLast= 3.73D-02 DXMaxT set to 5.27D-01 ITU= 1 0 1 1 -1 1 0 1 1 0 Eigenvalues --- 0.00737 0.01667 0.02125 0.02293 0.03822 Eigenvalues --- 0.04938 0.07799 0.09812 0.14523 0.15316 Eigenvalues --- 0.15776 0.16007 0.16739 0.21366 0.23737 Eigenvalues --- 0.24878 0.25800 0.29838 0.32293 0.33408 Eigenvalues --- 0.33584 0.34671 0.47710 0.53321 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-2.10105360D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30482 -0.18218 -0.10401 -0.01863 Iteration 1 RMS(Cart)= 0.00094479 RMS(Int)= 0.00000286 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.48171 -0.00011 0.00010 -0.00043 -0.00033 3.48138 R2 2.78828 0.00000 0.00034 -0.00005 0.00028 2.78856 R3 2.06407 0.00005 0.00019 0.00012 0.00030 2.06438 R4 3.71101 -0.00014 -0.00068 -0.00095 -0.00163 3.70938 R5 3.14685 -0.00001 0.00006 -0.00003 0.00003 3.14688 R6 2.68155 -0.00029 -0.00027 -0.00058 -0.00085 2.68070 R7 2.04965 -0.00000 -0.00004 0.00005 0.00002 2.04967 R8 2.56317 -0.00011 0.00069 -0.00087 -0.00018 2.56299 R9 2.04341 -0.00001 0.00007 -0.00006 0.00001 2.04343 R10 2.04707 -0.00001 -0.00000 -0.00001 -0.00001 2.04705 A1 1.85384 -0.00001 -0.00014 -0.00014 -0.00028 1.85356 A2 1.88462 0.00006 -0.00035 0.00054 0.00019 1.88481 A3 1.93987 -0.00009 -0.00006 -0.00060 -0.00066 1.93920 A4 1.98424 -0.00017 -0.00124 -0.00119 -0.00243 1.98181 A5 1.94216 0.00010 0.00082 0.00041 0.00123 1.94339 A6 1.85960 0.00010 0.00092 0.00094 0.00187 1.86147 A7 1.59149 -0.00005 0.00019 -0.00004 0.00014 1.59163 A8 2.01935 0.00005 0.00007 -0.00008 -0.00002 2.01933 A9 2.08747 -0.00013 -0.00023 -0.00051 -0.00074 2.08673 A10 2.17635 0.00008 0.00017 0.00059 0.00076 2.17711 A11 1.95654 0.00003 -0.00001 0.00016 0.00015 1.95668 A12 2.13897 0.00005 0.00018 0.00032 0.00049 2.13946 A13 2.18768 -0.00008 -0.00016 -0.00048 -0.00064 2.18704 A14 2.00335 -0.00002 -0.00006 0.00010 0.00004 2.00339 A15 2.09430 0.00003 0.00017 0.00002 0.00018 2.09449 A16 2.18553 -0.00001 -0.00010 -0.00012 -0.00022 2.18531 D1 -0.01671 0.00004 0.00049 0.00026 0.00075 -0.01596 D2 2.11776 -0.00013 -0.00126 -0.00093 -0.00218 2.11558 D3 -2.13168 -0.00002 -0.00039 0.00020 -0.00019 -2.13187 D4 0.01346 -0.00002 -0.00000 -0.00035 -0.00035 0.01311 D5 -3.12845 -0.00001 -0.00093 0.00019 -0.00074 -3.12919 D6 -2.05649 0.00000 0.00124 -0.00025 0.00098 -2.05551 D7 1.08479 0.00002 0.00031 0.00029 0.00059 1.08538 D8 2.12696 -0.00008 0.00030 -0.00094 -0.00063 2.12633 D9 -1.01495 -0.00007 -0.00062 -0.00040 -0.00102 -1.01597 D10 0.01718 -0.00005 -0.00087 -0.00014 -0.00101 0.01617 D11 -3.12997 -0.00001 -0.00009 0.00007 -0.00003 -3.13000 D12 -0.01238 0.00005 0.00105 -0.00005 0.00100 -0.01139 D13 3.12846 0.00002 -0.00011 0.00077 0.00066 3.12912 D14 3.13509 0.00001 0.00022 -0.00026 -0.00004 3.13505 D15 -0.00725 -0.00002 -0.00093 0.00056 -0.00038 -0.00763 D16 -0.00205 -0.00001 -0.00062 0.00027 -0.00034 -0.00239 D17 3.13988 -0.00003 0.00037 -0.00030 0.00007 3.13995 D18 3.14032 0.00002 0.00058 -0.00057 0.00001 3.14032 D19 -0.00094 0.00000 0.00157 -0.00114 0.00042 -0.00052 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.003465 0.001800 NO RMS Displacement 0.000945 0.001200 YES Predicted change in Energy=-1.047696D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135610 -0.019231 0.076518 2 16 0 -0.034585 0.106914 1.906564 3 6 0 1.619482 0.160842 2.091597 4 6 0 2.374543 0.114704 0.891565 5 6 0 1.583464 0.018996 -0.205939 6 1 0 1.937338 -0.029321 -1.228621 7 1 0 3.455114 0.154116 0.881601 8 1 0 2.044563 0.231239 3.086979 9 1 0 -0.347366 -0.945092 -0.244259 10 35 0 -0.807085 1.448271 -0.823934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.842267 0.000000 3 C 2.508953 1.665258 0.000000 4 C 2.386433 2.614227 1.418564 0.000000 5 C 1.475643 2.662421 2.302192 1.356275 0.000000 6 H 2.224796 3.706269 3.340815 2.169581 1.083255 7 H 3.420133 3.637414 2.198563 1.081335 2.168888 8 H 3.573473 2.394096 1.084636 2.223131 3.331812 9 H 1.092421 2.414662 3.247739 3.134016 2.158481 10 Br 1.962919 3.138728 4.005749 3.852803 2.852975 6 7 8 9 10 6 H 0.000000 7 H 2.605827 0.000000 8 H 4.324789 2.619025 0.000000 9 H 2.650939 4.115177 4.266407 0.000000 10 Br 3.143073 4.769699 4.990822 2.505105 0.000000 Stoichiometry C4H4BrS(1+) Framework group C1[X(C4H4BrS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121287 0.123786 0.701512 2 16 0 -1.228733 -1.231512 0.126465 3 6 0 -2.350459 -0.129517 -0.421641 4 6 0 -2.005030 1.235889 -0.252321 5 6 0 -0.800504 1.386497 0.352588 6 1 0 -0.331875 2.335446 0.583505 7 1 0 -2.646093 2.043450 -0.578161 8 1 0 -3.269800 -0.482721 -0.876057 9 1 0 0.038785 -0.003652 1.774600 10 35 0 1.643783 0.003192 -0.148804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3161256 1.2136247 1.0119408 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 220 symmetry adapted basis functions of A symmetry. 220 basis functions, 356 primitive gaussians, 234 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 467.0192896871 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 220 RedAO= T EigKep= 1.96D-05 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126950/Gau-72343.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000272 -0.000002 -0.000214 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3126.92770926 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014967 -0.000003294 0.000033718 2 16 -0.000028008 0.000007779 0.000026690 3 6 0.000028798 -0.000038787 -0.000054825 4 6 0.000018401 -0.000009722 0.000046829 5 6 0.000015395 0.000010098 -0.000029807 6 1 -0.000005627 -0.000004525 -0.000001949 7 1 -0.000009552 0.000002834 -0.000015387 8 1 -0.000031897 0.000022940 0.000005842 9 1 0.000018976 0.000000295 -0.000001603 10 35 -0.000021452 0.000012380 -0.000009506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054825 RMS 0.000022479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047393 RMS 0.000014240 Search for a local minimum. Step number 11 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 6 5 7 8 9 10 11 DE= -1.17D-06 DEPred=-1.05D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.36D-03 DXNew= 8.8670D-01 1.6073D-02 Trust test= 1.12D+00 RLast= 5.36D-03 DXMaxT set to 5.27D-01 ITU= 1 1 0 1 1 -1 1 0 1 1 0 Eigenvalues --- 0.00732 0.01671 0.02120 0.02303 0.03824 Eigenvalues --- 0.05072 0.07761 0.09262 0.14625 0.14977 Eigenvalues --- 0.15723 0.16016 0.16784 0.21494 0.23697 Eigenvalues --- 0.24863 0.25774 0.29791 0.32365 0.33419 Eigenvalues --- 0.33591 0.34674 0.47925 0.52144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-9.43597094D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91654 0.18569 -0.05009 -0.04590 -0.00624 Iteration 1 RMS(Cart)= 0.00025976 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.48138 -0.00000 0.00008 -0.00009 -0.00001 3.48137 R2 2.78856 0.00001 0.00010 -0.00006 0.00004 2.78860 R3 2.06438 -0.00001 0.00005 -0.00005 0.00000 2.06438 R4 3.70938 0.00002 -0.00016 0.00017 0.00001 3.70939 R5 3.14688 0.00001 0.00003 -0.00002 0.00001 3.14689 R6 2.68070 -0.00001 -0.00003 -0.00003 -0.00005 2.68064 R7 2.04967 -0.00001 -0.00002 0.00000 -0.00001 2.04965 R8 2.56299 0.00001 0.00026 -0.00020 0.00005 2.56304 R9 2.04343 -0.00001 0.00003 -0.00005 -0.00002 2.04341 R10 2.04705 0.00000 0.00000 -0.00000 0.00000 2.04706 A1 1.85356 0.00002 -0.00003 0.00010 0.00007 1.85363 A2 1.88481 -0.00000 -0.00015 0.00010 -0.00006 1.88475 A3 1.93920 -0.00001 0.00004 -0.00005 -0.00001 1.93920 A4 1.98181 -0.00002 -0.00027 -0.00008 -0.00035 1.98146 A5 1.94339 0.00001 0.00022 0.00002 0.00025 1.94364 A6 1.86147 0.00000 0.00019 -0.00009 0.00009 1.86156 A7 1.59163 -0.00003 0.00005 -0.00013 -0.00008 1.59155 A8 2.01933 0.00003 0.00002 0.00009 0.00010 2.01944 A9 2.08673 -0.00005 -0.00001 -0.00025 -0.00026 2.08647 A10 2.17711 0.00002 -0.00001 0.00016 0.00015 2.17726 A11 1.95668 -0.00001 -0.00001 -0.00003 -0.00004 1.95664 A12 2.13946 0.00002 0.00002 0.00011 0.00013 2.13959 A13 2.18704 -0.00001 -0.00001 -0.00008 -0.00009 2.18695 A14 2.00339 -0.00002 -0.00003 -0.00002 -0.00005 2.00334 A15 2.09449 0.00000 0.00005 -0.00006 -0.00001 2.09448 A16 2.18531 0.00001 -0.00002 0.00008 0.00006 2.18537 D1 -0.01596 0.00000 -0.00013 -0.00009 -0.00022 -0.01618 D2 2.11558 -0.00001 -0.00056 -0.00007 -0.00063 2.11495 D3 -2.13187 -0.00002 -0.00041 -0.00015 -0.00056 -2.13243 D4 0.01311 0.00000 0.00024 0.00012 0.00036 0.01347 D5 -3.12919 -0.00000 0.00009 -0.00006 0.00004 -3.12916 D6 -2.05551 -0.00000 0.00061 -0.00002 0.00059 -2.05491 D7 1.08538 -0.00000 0.00046 -0.00020 0.00027 1.08564 D8 2.12633 0.00001 0.00040 0.00014 0.00054 2.12687 D9 -1.01597 0.00000 0.00025 -0.00004 0.00021 -1.01576 D10 0.01617 -0.00000 0.00001 0.00004 0.00005 0.01622 D11 -3.13000 -0.00001 0.00001 -0.00040 -0.00040 -3.13040 D12 -0.01139 0.00000 0.00014 0.00003 0.00016 -0.01122 D13 3.12912 -0.00000 -0.00027 0.00010 -0.00017 3.12895 D14 3.13505 0.00002 0.00014 0.00050 0.00064 3.13569 D15 -0.00763 0.00001 -0.00026 0.00057 0.00031 -0.00732 D16 -0.00239 -0.00000 -0.00025 -0.00010 -0.00035 -0.00274 D17 3.13995 -0.00000 -0.00009 0.00009 -0.00000 3.13995 D18 3.14032 0.00000 0.00017 -0.00018 -0.00001 3.14031 D19 -0.00052 0.00001 0.00033 0.00001 0.00034 -0.00018 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000829 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-4.631754D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8423 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4756 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0924 -DE/DX = 0.0 ! ! R4 R(1,10) 1.9629 -DE/DX = 0.0 ! ! R5 R(2,3) 1.6653 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4186 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0846 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3563 -DE/DX = 0.0 ! ! R9 R(4,7) 1.0813 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.2013 -DE/DX = 0.0 ! ! A2 A(2,1,9) 107.9917 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.1082 -DE/DX = 0.0 ! ! A4 A(5,1,9) 113.5494 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.3481 -DE/DX = 0.0 ! ! A6 A(9,1,10) 106.6543 -DE/DX = 0.0 ! ! A7 A(1,2,3) 91.1936 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.6991 -DE/DX = 0.0 ! ! A9 A(2,3,8) 119.561 -DE/DX = 0.0 ! ! A10 A(4,3,8) 124.7393 -DE/DX = 0.0 ! ! A11 A(3,4,5) 112.1097 -DE/DX = 0.0 ! ! A12 A(3,4,7) 122.5819 -DE/DX = 0.0 ! ! A13 A(5,4,7) 125.3084 -DE/DX = 0.0 ! ! A14 A(1,5,4) 114.7857 -DE/DX = 0.0 ! ! A15 A(1,5,6) 120.0052 -DE/DX = 0.0 ! ! A16 A(4,5,6) 125.2091 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.9143 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 121.2138 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -122.147 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) 0.7509 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -179.2894 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) -117.772 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 62.1877 -DE/DX = 0.0 ! ! D8 D(10,1,5,4) 121.8295 -DE/DX = 0.0 ! ! D9 D(10,1,5,6) -58.2109 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 0.9265 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -179.3358 -DE/DX = 0.0 ! ! D12 D(2,3,4,5) -0.6525 -DE/DX = 0.0 ! ! D13 D(2,3,4,7) 179.2851 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 179.6252 -DE/DX = 0.0 ! ! D15 D(8,3,4,7) -0.4372 -DE/DX = 0.0 ! ! D16 D(3,4,5,1) -0.1371 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 179.9057 -DE/DX = 0.0 ! ! D18 D(7,4,5,1) 179.9273 -DE/DX = 0.0 ! ! D19 D(7,4,5,6) -0.0299 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135610 -0.019231 0.076518 2 16 0 -0.034585 0.106914 1.906564 3 6 0 1.619482 0.160842 2.091597 4 6 0 2.374543 0.114704 0.891565 5 6 0 1.583464 0.018996 -0.205939 6 1 0 1.937338 -0.029321 -1.228621 7 1 0 3.455114 0.154116 0.881601 8 1 0 2.044563 0.231239 3.086979 9 1 0 -0.347366 -0.945092 -0.244259 10 35 0 -0.807085 1.448271 -0.823934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.842267 0.000000 3 C 2.508953 1.665258 0.000000 4 C 2.386433 2.614227 1.418564 0.000000 5 C 1.475643 2.662421 2.302192 1.356275 0.000000 6 H 2.224796 3.706269 3.340815 2.169581 1.083255 7 H 3.420133 3.637414 2.198563 1.081335 2.168888 8 H 3.573473 2.394096 1.084636 2.223131 3.331812 9 H 1.092421 2.414662 3.247739 3.134016 2.158481 10 Br 1.962919 3.138728 4.005749 3.852803 2.852975 6 7 8 9 10 6 H 0.000000 7 H 2.605827 0.000000 8 H 4.324789 2.619025 0.000000 9 H 2.650939 4.115177 4.266407 0.000000 10 Br 3.143073 4.769699 4.990822 2.505105 0.000000 Stoichiometry C4H4BrS(1+) Framework group C1[X(C4H4BrS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121287 0.123786 0.701512 2 16 0 -1.228733 -1.231512 0.126465 3 6 0 -2.350459 -0.129517 -0.421641 4 6 0 -2.005030 1.235889 -0.252321 5 6 0 -0.800504 1.386497 0.352588 6 1 0 -0.331875 2.335446 0.583505 7 1 0 -2.646093 2.043450 -0.578161 8 1 0 -3.269800 -0.482721 -0.876057 9 1 0 0.038785 -0.003652 1.774600 10 35 0 1.643783 0.003192 -0.148804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3161256 1.2136247 1.0119408 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.00328 -89.11768 -62.65710 -56.47786 -56.47260 Alpha occ. eigenvalues -- -56.47253 -10.47070 -10.46811 -10.43061 -10.40738 Alpha occ. eigenvalues -- -8.87539 -8.20220 -6.70914 -6.69244 -6.69217 Alpha occ. eigenvalues -- -6.16463 -6.16085 -6.15929 -2.81874 -2.81413 Alpha occ. eigenvalues -- -2.81393 -2.80068 -2.80067 -1.12114 -1.00470 Alpha occ. eigenvalues -- -0.98159 -0.91515 -0.80345 -0.78340 -0.73810 Alpha occ. eigenvalues -- -0.66475 -0.63750 -0.61913 -0.61096 -0.57680 Alpha occ. eigenvalues -- -0.55621 -0.49960 -0.46586 -0.46191 Alpha virt. eigenvalues -- -0.32943 -0.21896 -0.20321 -0.17892 -0.14181 Alpha virt. eigenvalues -- -0.13653 -0.12104 -0.11017 -0.10121 -0.09792 Alpha virt. eigenvalues -- -0.08467 -0.07062 -0.06345 -0.05793 -0.04056 Alpha virt. eigenvalues -- -0.03757 -0.03409 -0.03198 -0.02713 -0.01638 Alpha virt. eigenvalues -- -0.01226 -0.00327 0.00670 0.01413 0.01786 Alpha virt. eigenvalues -- 0.03145 0.03415 0.05260 0.06107 0.06447 Alpha virt. eigenvalues -- 0.06994 0.07493 0.08202 0.09399 0.13154 Alpha virt. eigenvalues -- 0.13821 0.14549 0.15348 0.15787 0.17688 Alpha virt. eigenvalues -- 0.19616 0.20350 0.21098 0.22054 0.22839 Alpha virt. eigenvalues -- 0.24737 0.26611 0.27101 0.28628 0.30214 Alpha virt. eigenvalues -- 0.31229 0.32803 0.33243 0.35932 0.37262 Alpha virt. eigenvalues -- 0.39258 0.40879 0.42084 0.42925 0.45077 Alpha virt. eigenvalues -- 0.45559 0.47045 0.47378 0.48684 0.51550 Alpha virt. eigenvalues -- 0.53322 0.55079 0.58224 0.58830 0.60940 Alpha virt. eigenvalues -- 0.61434 0.64587 0.68484 0.70041 0.73342 Alpha virt. eigenvalues -- 0.74792 0.76418 0.78466 0.82950 0.87021 Alpha virt. eigenvalues -- 0.91282 0.96544 0.98778 1.00805 1.03676 Alpha virt. eigenvalues -- 1.06460 1.09628 1.12762 1.17465 1.20901 Alpha virt. eigenvalues -- 1.22806 1.23280 1.27666 1.32437 1.46455 Alpha virt. eigenvalues -- 1.48108 1.60403 1.63455 1.66520 1.66918 Alpha virt. eigenvalues -- 1.69436 1.72651 1.74892 1.77791 1.79694 Alpha virt. eigenvalues -- 1.80308 1.84915 1.87591 1.88163 1.90901 Alpha virt. eigenvalues -- 1.96705 2.00888 2.03079 2.05976 2.09067 Alpha virt. eigenvalues -- 2.14847 2.19855 2.20749 2.23925 2.37108 Alpha virt. eigenvalues -- 2.39546 2.48243 2.48540 2.53216 2.56592 Alpha virt. eigenvalues -- 2.58128 2.63881 2.70583 2.75884 2.77644 Alpha virt. eigenvalues -- 2.84707 2.87916 2.91899 2.96212 2.97258 Alpha virt. eigenvalues -- 2.99540 3.12532 3.12885 3.13792 3.16390 Alpha virt. eigenvalues -- 3.20802 3.27415 3.30108 3.32989 3.34609 Alpha virt. eigenvalues -- 3.37779 3.39977 3.42463 3.46076 3.52439 Alpha virt. eigenvalues -- 3.58779 3.59943 3.64795 3.69924 3.78347 Alpha virt. eigenvalues -- 4.15844 4.27229 4.67851 6.03076 6.04299 Alpha virt. eigenvalues -- 6.10063 6.12739 6.17196 6.62355 7.39495 Alpha virt. eigenvalues -- 7.41221 7.55445 7.83342 17.08882 17.39200 Alpha virt. eigenvalues -- 17.47092 23.41515 23.61033 23.64457 23.88284 Alpha virt. eigenvalues -- 47.84072 188.99261 289.59728 289.61506 289.79915 Alpha virt. eigenvalues -- 1020.65740 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.243196 0.002525 -0.104160 0.002853 0.155481 -0.034710 2 S 0.002525 15.408718 0.377040 0.028375 0.073668 0.005752 3 C -0.104160 0.377040 4.801406 0.379374 0.046483 0.014769 4 C 0.002853 0.028375 0.379374 5.003224 0.365024 -0.039380 5 C 0.155481 0.073668 0.046483 0.365024 5.160300 0.411839 6 H -0.034710 0.005752 0.014769 -0.039380 0.411839 0.462586 7 H 0.010324 0.006036 -0.036743 0.411383 -0.034727 -0.002411 8 H 0.008011 -0.051150 0.398655 -0.028514 0.011109 0.000021 9 H 0.432759 -0.030527 -0.005878 0.007538 -0.052290 -0.002960 10 Br 0.218947 0.005778 0.010550 0.015146 -0.002966 -0.002498 7 8 9 10 1 C 0.010324 0.008011 0.432759 0.218947 2 S 0.006036 -0.051150 -0.030527 0.005778 3 C -0.036743 0.398655 -0.005878 0.010550 4 C 0.411383 -0.028514 0.007538 0.015146 5 C -0.034727 0.011109 -0.052290 -0.002966 6 H -0.002411 0.000021 -0.002960 -0.002498 7 H 0.476578 -0.002933 -0.000096 -0.000739 8 H -0.002933 0.470126 -0.000269 -0.000462 9 H -0.000096 -0.000269 0.465086 -0.037842 10 Br -0.000739 -0.000462 -0.037842 34.652404 Mulliken charges: 1 1 C 0.064773 2 S 0.173785 3 C 0.118502 4 C -0.145024 5 C -0.133921 6 H 0.186991 7 H 0.173329 8 H 0.195405 9 H 0.224479 10 Br 0.141682 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.289252 2 S 0.173785 3 C 0.313907 4 C 0.028305 5 C 0.053070 10 Br 0.141682 Electronic spatial extent (au): = 1032.4202 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9450 Y= 1.2287 Z= 0.6734 Tot= 6.1079 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.3442 YY= -42.6658 ZZ= -48.8679 XY= -1.1547 XZ= 3.4007 YZ= 0.5480 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.6151 YY= -1.7065 ZZ= -7.9086 XY= -1.1547 XZ= 3.4007 YZ= 0.5480 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8627 YYY= 9.5391 ZZZ= 1.1563 XYY= 2.0703 XXY= 0.6105 XXZ= -20.1296 XZZ= 13.9256 YZZ= -1.2667 YYZ= -0.4026 XYZ= 0.8485 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -626.1327 YYYY= -258.0264 ZZZZ= -93.8580 XXXY= -1.8645 XXXZ= 28.1462 YYYX= -10.5470 YYYZ= 2.1778 ZZZX= -3.4792 ZZZY= -0.0184 XXYY= -159.4767 XXZZ= -144.5463 YYZZ= -66.7686 XXYZ= -1.6934 YYXZ= 4.9818 ZZXY= 2.0178 N-N= 4.670192896871D+02 E-N=-8.376965077491D+03 KE= 3.122889486835D+03 B after Tr= -0.031852 0.106055 -0.049242 Rot= 0.999191 -0.039521 -0.004246 0.006149 Ang= -4.61 deg. Final structure in terms of initial Z-matrix: C S,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,4,B6,5,A5,1,D4,0 H,3,B7,2,A6,1,D5,0 H,1,B8,2,A7,3,D6,0 Br,1,B9,2,A8,3,D7,0 Variables: B1=1.84226704 B2=1.66525789 B3=1.41856371 B4=1.47564328 B5=1.08325481 B6=1.08133526 B7=1.08463622 B8=1.09242068 B9=1.96291917 A1=91.19360006 A2=115.69912255 A3=106.20133416 A4=120.00524312 A5=125.30839491 A6=119.56098138 A7=107.9917424 A8=111.10815287 D1=0.92654542 D2=-0.91429621 D3=-179.28944423 D4=179.92732145 D5=-179.33578445 D6=121.21376139 D7=-122.14697932 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-311+G(2d,p)\C4H4Br1S1(1+)\BESSELMAN \03-Apr-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C4H 4SBr(+1) 2-position bromonium arenium thiophene\\1,1\C,0.135610341,-0. 0192314933,0.0765182463\S,-0.034585482,0.1069140368,1.9065642982\C,1.6 194818011,0.1608418266,2.0915969018\C,2.3745431681,0.1147040543,0.8915 649683\C,1.5834637913,0.0189963007,-0.2059390472\H,1.9373383606,-0.029 3214684,-1.2286213867\H,3.455114007,0.1541164161,0.8816014303\H,2.0445 631099,0.2312386866,3.0869791865\H,-0.3473662385,-0.9450923472,-0.2442 593031\Br,-0.8070847553,1.4482706961,-0.8239343884\\Version=ES64L-G16R evC.01\State=1-A\HF=-3126.9277093\RMSD=7.041e-09\RMSF=2.248e-05\Dipole =1.7223253,-1.155181,1.2139723\Quadrupole=3.0214741,-5.7142137,2.69273 96,-2.5079035,4.1891422,-1.6072072\PG=C01 [X(C4H4Br1S1)]\\@ The archive entry for this job was punched. IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) Job cpu time: 0 days 0 hours 23 minutes 43.1 seconds. Elapsed time: 0 days 0 hours 24 minutes 29.5 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 07:54:24 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/126950/Gau-72343.chk" -------------------------------------------------- C4H4SBr(+1) 2-position bromonium arenium thiophene -------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.135610341,-0.0192314933,0.0765182463 S,0,-0.034585482,0.1069140368,1.9065642982 C,0,1.6194818011,0.1608418266,2.0915969018 C,0,2.3745431681,0.1147040543,0.8915649683 C,0,1.5834637913,0.0189963007,-0.2059390472 H,0,1.9373383606,-0.0293214684,-1.2286213867 H,0,3.455114007,0.1541164161,0.8816014303 H,0,2.0445631099,0.2312386866,3.0869791865 H,0,-0.3473662385,-0.9450923472,-0.2442593031 Br,0,-0.8070847553,1.4482706961,-0.8239343884 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8423 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4756 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0924 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.9629 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.6653 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4186 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0846 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3563 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.0813 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 106.2013 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 107.9917 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 111.1082 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 113.5494 calculate D2E/DX2 analytically ! ! A5 A(5,1,10) 111.3481 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 106.6543 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 91.1936 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 115.6991 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 119.561 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 124.7393 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 112.1097 calculate D2E/DX2 analytically ! ! A12 A(3,4,7) 122.5819 calculate D2E/DX2 analytically ! ! A13 A(5,4,7) 125.3084 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 114.7857 calculate D2E/DX2 analytically ! ! A15 A(1,5,6) 120.0052 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 125.2091 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -0.9143 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) 121.2138 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -122.147 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,4) 0.7509 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -179.2894 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,4) -117.772 calculate D2E/DX2 analytically ! ! D7 D(9,1,5,6) 62.1877 calculate D2E/DX2 analytically ! ! D8 D(10,1,5,4) 121.8295 calculate D2E/DX2 analytically ! ! D9 D(10,1,5,6) -58.2109 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 0.9265 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -179.3358 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,5) -0.6525 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,7) 179.2851 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) 179.6252 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,7) -0.4372 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,1) -0.1371 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 179.9057 calculate D2E/DX2 analytically ! ! D18 D(7,4,5,1) 179.9273 calculate D2E/DX2 analytically ! ! D19 D(7,4,5,6) -0.0299 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135610 -0.019231 0.076518 2 16 0 -0.034585 0.106914 1.906564 3 6 0 1.619482 0.160842 2.091597 4 6 0 2.374543 0.114704 0.891565 5 6 0 1.583464 0.018996 -0.205939 6 1 0 1.937338 -0.029321 -1.228621 7 1 0 3.455114 0.154116 0.881601 8 1 0 2.044563 0.231239 3.086979 9 1 0 -0.347366 -0.945092 -0.244259 10 35 0 -0.807085 1.448271 -0.823934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.842267 0.000000 3 C 2.508953 1.665258 0.000000 4 C 2.386433 2.614227 1.418564 0.000000 5 C 1.475643 2.662421 2.302192 1.356275 0.000000 6 H 2.224796 3.706269 3.340815 2.169581 1.083255 7 H 3.420133 3.637414 2.198563 1.081335 2.168888 8 H 3.573473 2.394096 1.084636 2.223131 3.331812 9 H 1.092421 2.414662 3.247739 3.134016 2.158481 10 Br 1.962919 3.138728 4.005749 3.852803 2.852975 6 7 8 9 10 6 H 0.000000 7 H 2.605827 0.000000 8 H 4.324789 2.619025 0.000000 9 H 2.650939 4.115177 4.266407 0.000000 10 Br 3.143073 4.769699 4.990822 2.505105 0.000000 Stoichiometry C4H4BrS(1+) Framework group C1[X(C4H4BrS)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121287 0.123786 0.701512 2 16 0 -1.228733 -1.231512 0.126465 3 6 0 -2.350459 -0.129517 -0.421641 4 6 0 -2.005030 1.235889 -0.252321 5 6 0 -0.800504 1.386497 0.352588 6 1 0 -0.331875 2.335446 0.583505 7 1 0 -2.646093 2.043450 -0.578161 8 1 0 -3.269800 -0.482721 -0.876057 9 1 0 0.038785 -0.003652 1.774600 10 35 0 1.643783 0.003192 -0.148804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3161256 1.2136247 1.0119408 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 234 symmetry adapted cartesian basis functions of A symmetry. There are 220 symmetry adapted basis functions of A symmetry. 220 basis functions, 356 primitive gaussians, 234 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 467.0192896871 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 220 RedAO= T EigKep= 1.96D-05 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126950/Gau-72343.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3126.92770926 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0013 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 220 NBasis= 220 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 220 NOA= 39 NOB= 39 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.66293016D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 2.14D-14 3.03D-09 XBig12= 1.31D+02 7.28D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.14D-14 3.03D-09 XBig12= 3.85D+01 1.17D+00. 30 vectors produced by pass 2 Test12= 2.14D-14 3.03D-09 XBig12= 9.99D-01 1.66D-01. 30 vectors produced by pass 3 Test12= 2.14D-14 3.03D-09 XBig12= 2.84D-02 2.48D-02. 30 vectors produced by pass 4 Test12= 2.14D-14 3.03D-09 XBig12= 1.33D-04 2.16D-03. 29 vectors produced by pass 5 Test12= 2.14D-14 3.03D-09 XBig12= 2.80D-07 6.22D-05. 13 vectors produced by pass 6 Test12= 2.14D-14 3.03D-09 XBig12= 3.93D-10 2.31D-06. 3 vectors produced by pass 7 Test12= 2.14D-14 3.03D-09 XBig12= 8.27D-13 1.44D-07. 1 vectors produced by pass 8 Test12= 2.14D-14 3.03D-09 XBig12= 2.08D-15 6.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 196 with 33 vectors. Isotropic polarizability for W= 0.000000 77.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.00328 -89.11768 -62.65710 -56.47786 -56.47260 Alpha occ. eigenvalues -- -56.47253 -10.47070 -10.46811 -10.43061 -10.40738 Alpha occ. eigenvalues -- -8.87539 -8.20220 -6.70914 -6.69244 -6.69217 Alpha occ. eigenvalues -- -6.16463 -6.16085 -6.15929 -2.81874 -2.81413 Alpha occ. eigenvalues -- -2.81393 -2.80068 -2.80067 -1.12114 -1.00470 Alpha occ. eigenvalues -- -0.98159 -0.91515 -0.80345 -0.78340 -0.73810 Alpha occ. eigenvalues -- -0.66475 -0.63750 -0.61913 -0.61096 -0.57680 Alpha occ. eigenvalues -- -0.55621 -0.49960 -0.46586 -0.46191 Alpha virt. eigenvalues -- -0.32943 -0.21896 -0.20321 -0.17892 -0.14181 Alpha virt. eigenvalues -- -0.13653 -0.12104 -0.11017 -0.10121 -0.09792 Alpha virt. eigenvalues -- -0.08467 -0.07062 -0.06345 -0.05793 -0.04056 Alpha virt. eigenvalues -- -0.03757 -0.03409 -0.03198 -0.02713 -0.01638 Alpha virt. eigenvalues -- -0.01226 -0.00327 0.00670 0.01413 0.01786 Alpha virt. eigenvalues -- 0.03145 0.03415 0.05260 0.06107 0.06447 Alpha virt. eigenvalues -- 0.06994 0.07493 0.08202 0.09399 0.13154 Alpha virt. eigenvalues -- 0.13821 0.14549 0.15348 0.15787 0.17688 Alpha virt. eigenvalues -- 0.19616 0.20350 0.21098 0.22054 0.22839 Alpha virt. eigenvalues -- 0.24737 0.26611 0.27101 0.28628 0.30214 Alpha virt. eigenvalues -- 0.31229 0.32803 0.33243 0.35932 0.37262 Alpha virt. eigenvalues -- 0.39258 0.40879 0.42084 0.42925 0.45077 Alpha virt. eigenvalues -- 0.45559 0.47045 0.47378 0.48684 0.51550 Alpha virt. eigenvalues -- 0.53322 0.55079 0.58224 0.58830 0.60940 Alpha virt. eigenvalues -- 0.61434 0.64587 0.68484 0.70041 0.73342 Alpha virt. eigenvalues -- 0.74792 0.76418 0.78466 0.82950 0.87021 Alpha virt. eigenvalues -- 0.91282 0.96544 0.98778 1.00805 1.03676 Alpha virt. eigenvalues -- 1.06460 1.09628 1.12762 1.17465 1.20901 Alpha virt. eigenvalues -- 1.22806 1.23280 1.27666 1.32437 1.46455 Alpha virt. eigenvalues -- 1.48108 1.60403 1.63455 1.66520 1.66918 Alpha virt. eigenvalues -- 1.69436 1.72651 1.74892 1.77791 1.79694 Alpha virt. eigenvalues -- 1.80308 1.84915 1.87591 1.88163 1.90901 Alpha virt. eigenvalues -- 1.96705 2.00888 2.03079 2.05976 2.09067 Alpha virt. eigenvalues -- 2.14847 2.19855 2.20749 2.23925 2.37108 Alpha virt. eigenvalues -- 2.39546 2.48243 2.48540 2.53216 2.56592 Alpha virt. eigenvalues -- 2.58128 2.63881 2.70583 2.75884 2.77644 Alpha virt. eigenvalues -- 2.84707 2.87916 2.91899 2.96212 2.97258 Alpha virt. eigenvalues -- 2.99540 3.12532 3.12885 3.13792 3.16390 Alpha virt. eigenvalues -- 3.20802 3.27415 3.30108 3.32989 3.34609 Alpha virt. eigenvalues -- 3.37779 3.39977 3.42463 3.46076 3.52439 Alpha virt. eigenvalues -- 3.58779 3.59943 3.64795 3.69924 3.78347 Alpha virt. eigenvalues -- 4.15844 4.27229 4.67851 6.03076 6.04299 Alpha virt. eigenvalues -- 6.10063 6.12739 6.17196 6.62355 7.39495 Alpha virt. eigenvalues -- 7.41221 7.55445 7.83342 17.08882 17.39200 Alpha virt. eigenvalues -- 17.47092 23.41515 23.61033 23.64457 23.88284 Alpha virt. eigenvalues -- 47.84072 188.99261 289.59728 289.61506 289.79915 Alpha virt. eigenvalues -- 1020.65740 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.243196 0.002525 -0.104160 0.002853 0.155481 -0.034710 2 S 0.002525 15.408718 0.377040 0.028375 0.073668 0.005752 3 C -0.104160 0.377040 4.801405 0.379374 0.046483 0.014769 4 C 0.002853 0.028375 0.379374 5.003224 0.365024 -0.039380 5 C 0.155481 0.073668 0.046483 0.365024 5.160301 0.411839 6 H -0.034710 0.005752 0.014769 -0.039380 0.411839 0.462586 7 H 0.010324 0.006036 -0.036743 0.411383 -0.034727 -0.002411 8 H 0.008011 -0.051150 0.398655 -0.028514 0.011109 0.000021 9 H 0.432758 -0.030527 -0.005878 0.007538 -0.052290 -0.002960 10 Br 0.218947 0.005778 0.010550 0.015146 -0.002966 -0.002498 7 8 9 10 1 C 0.010324 0.008011 0.432758 0.218947 2 S 0.006036 -0.051150 -0.030527 0.005778 3 C -0.036743 0.398655 -0.005878 0.010550 4 C 0.411383 -0.028514 0.007538 0.015146 5 C -0.034727 0.011109 -0.052290 -0.002966 6 H -0.002411 0.000021 -0.002960 -0.002498 7 H 0.476578 -0.002933 -0.000096 -0.000739 8 H -0.002933 0.470126 -0.000269 -0.000462 9 H -0.000096 -0.000269 0.465086 -0.037842 10 Br -0.000739 -0.000462 -0.037842 34.652404 Mulliken charges: 1 1 C 0.064773 2 S 0.173785 3 C 0.118503 4 C -0.145024 5 C -0.133922 6 H 0.186991 7 H 0.173329 8 H 0.195405 9 H 0.224479 10 Br 0.141681 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.289252 2 S 0.173785 3 C 0.313908 4 C 0.028305 5 C 0.053069 10 Br 0.141681 APT charges: 1 1 C 0.110725 2 S 0.116076 3 C 0.335347 4 C -0.271092 5 C 0.127656 6 H 0.138194 7 H 0.142875 8 H 0.157841 9 H 0.106673 10 Br 0.035707 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.217397 2 S 0.116076 3 C 0.493187 4 C -0.128217 5 C 0.265849 10 Br 0.035707 Electronic spatial extent (au): = 1032.4202 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9450 Y= 1.2287 Z= 0.6734 Tot= 6.1079 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.3442 YY= -42.6658 ZZ= -48.8679 XY= -1.1547 XZ= 3.4008 YZ= 0.5480 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.6151 YY= -1.7065 ZZ= -7.9086 XY= -1.1547 XZ= 3.4008 YZ= 0.5480 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8627 YYY= 9.5391 ZZZ= 1.1563 XYY= 2.0703 XXY= 0.6105 XXZ= -20.1297 XZZ= 13.9256 YZZ= -1.2667 YYZ= -0.4026 XYZ= 0.8485 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -626.1326 YYYY= -258.0265 ZZZZ= -93.8580 XXXY= -1.8645 XXXZ= 28.1462 YYYX= -10.5470 YYYZ= 2.1778 ZZZX= -3.4792 ZZZY= -0.0184 XXYY= -159.4767 XXZZ= -144.5463 YYZZ= -66.7686 XXYZ= -1.6934 YYXZ= 4.9818 ZZXY= 2.0178 N-N= 4.670192896871D+02 E-N=-8.376965073617D+03 KE= 3.122889484177D+03 Exact polarizability: 99.440 -0.286 78.305 6.136 0.309 54.469 Approx polarizability: 169.692 0.983 150.510 13.193 2.009 95.583 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.9447 -1.8514 -0.0072 -0.0030 0.0083 1.7105 Low frequencies --- 104.2018 175.8200 305.8899 Diagonal vibrational polarizability: 15.1195780 3.3157139 2.6336077 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 104.2018 175.8199 305.8899 Red. masses -- 5.2350 8.4304 5.7776 Frc consts -- 0.0335 0.1535 0.3185 IR Inten -- 5.1629 0.3409 1.3617 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.07 -0.23 -0.01 0.27 0.05 -0.06 0.05 0.04 2 16 -0.03 0.03 -0.10 0.30 0.14 -0.06 -0.14 0.03 0.11 3 6 -0.22 -0.02 0.22 0.12 -0.07 -0.07 -0.01 -0.02 -0.25 4 6 -0.23 -0.01 0.13 -0.18 -0.01 0.11 -0.16 -0.02 0.01 5 6 -0.08 0.04 -0.18 -0.19 0.19 0.08 -0.25 0.02 0.20 6 1 -0.05 0.06 -0.32 -0.37 0.26 0.13 -0.45 0.06 0.45 7 1 -0.34 -0.03 0.30 -0.35 -0.11 0.18 -0.20 -0.03 0.06 8 1 -0.34 -0.05 0.47 0.26 -0.22 -0.23 0.14 -0.06 -0.52 9 1 -0.11 0.12 -0.20 -0.00 0.31 0.06 0.10 0.03 0.00 10 35 0.10 -0.02 0.05 -0.08 -0.12 -0.00 0.13 -0.02 -0.04 4 5 6 A A A Frequencies -- 474.5389 575.1031 595.8682 Red. masses -- 3.0370 6.3560 4.0706 Frc consts -- 0.4029 1.2386 0.8515 IR Inten -- 1.8715 3.2760 2.1655 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.10 -0.07 -0.23 0.18 -0.05 0.16 0.40 2 16 -0.04 -0.05 0.05 0.05 0.27 0.02 -0.06 -0.08 -0.09 3 6 0.13 0.01 -0.18 -0.16 -0.05 -0.09 -0.03 -0.03 0.05 4 6 -0.08 0.02 0.25 -0.08 -0.13 0.08 -0.03 -0.02 0.07 5 6 0.11 0.01 -0.15 0.06 -0.30 -0.11 0.03 0.10 -0.07 6 1 0.24 -0.01 -0.35 0.28 -0.32 -0.51 0.15 0.18 -0.63 7 1 -0.20 0.02 0.49 0.13 0.01 0.03 0.06 -0.06 -0.21 8 1 0.27 0.05 -0.50 -0.00 -0.22 -0.28 0.08 0.04 -0.24 9 1 0.01 0.17 -0.07 -0.03 -0.18 0.19 -0.05 0.18 0.40 10 35 -0.02 0.01 0.01 0.01 0.01 -0.01 0.03 -0.00 -0.02 7 8 9 A A A Frequencies -- 668.3058 814.9868 823.7066 Red. masses -- 7.2667 1.3121 5.9458 Frc consts -- 1.9122 0.5135 2.3769 IR Inten -- 3.8914 60.4085 16.0045 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.23 -0.03 -0.04 0.01 0.09 0.43 -0.02 0.13 2 16 -0.14 0.11 -0.06 0.00 -0.00 -0.00 0.03 -0.06 0.00 3 6 -0.10 -0.22 -0.06 0.00 0.01 -0.04 -0.04 0.18 -0.00 4 6 0.18 -0.30 0.03 0.03 -0.00 -0.05 -0.21 0.22 -0.12 5 6 0.10 0.01 0.08 0.05 -0.03 -0.09 -0.16 -0.24 -0.07 6 1 -0.37 0.23 0.13 -0.22 -0.04 0.49 -0.26 -0.20 -0.04 7 1 0.11 -0.29 0.21 -0.28 0.03 0.64 -0.02 0.42 -0.03 8 1 -0.19 -0.14 0.06 -0.16 0.02 0.28 0.03 0.01 -0.03 9 1 0.30 0.02 -0.03 -0.18 0.20 0.13 0.43 0.24 0.16 10 35 -0.04 0.00 0.02 0.00 0.00 -0.01 -0.02 -0.00 0.01 10 11 12 A A A Frequencies -- 906.8261 939.7553 994.6067 Red. masses -- 3.6222 1.3621 1.3735 Frc consts -- 1.7550 0.7088 0.8005 IR Inten -- 14.5116 7.8154 0.7279 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.10 0.04 0.02 -0.01 0.02 0.01 -0.03 -0.00 2 16 -0.10 0.08 -0.04 0.01 -0.01 0.02 0.01 -0.00 0.00 3 6 0.37 -0.04 0.14 0.01 0.00 -0.15 -0.05 -0.01 0.06 4 6 -0.06 0.01 -0.04 -0.01 0.01 -0.00 0.05 0.01 -0.12 5 6 -0.08 0.00 -0.05 -0.03 0.04 0.06 -0.03 0.05 0.06 6 1 -0.02 -0.01 -0.11 0.18 0.07 -0.47 0.17 0.06 -0.38 7 1 -0.43 -0.29 -0.05 -0.06 0.03 0.13 -0.35 -0.00 0.63 8 1 0.37 -0.36 0.44 -0.40 0.03 0.66 0.18 -0.02 -0.39 9 1 -0.05 -0.22 0.04 -0.05 -0.30 0.01 0.19 -0.21 -0.06 10 35 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 13 14 15 A A A Frequencies -- 1029.6825 1077.3277 1094.7763 Red. masses -- 2.3359 1.5242 1.0885 Frc consts -- 1.4592 1.0423 0.7686 IR Inten -- 3.5690 29.9896 2.9044 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.18 0.06 0.01 -0.03 0.00 -0.07 -0.00 0.02 2 16 0.02 -0.00 0.02 0.02 0.00 0.01 -0.00 0.00 -0.01 3 6 -0.09 -0.03 -0.03 0.04 0.14 0.02 0.01 0.01 -0.02 4 6 -0.07 0.04 0.02 0.01 -0.14 0.00 -0.01 -0.01 0.01 5 6 0.07 0.21 -0.11 -0.04 -0.02 -0.02 0.02 0.01 -0.02 6 1 -0.30 0.29 0.38 -0.30 0.14 -0.15 0.06 -0.04 0.08 7 1 -0.15 -0.12 -0.23 -0.19 -0.35 -0.07 -0.08 -0.09 -0.04 8 1 -0.01 -0.09 -0.15 -0.14 0.79 -0.10 -0.08 0.03 0.15 9 1 0.08 -0.66 0.00 -0.04 -0.03 0.01 0.95 0.15 -0.14 10 35 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 16 17 18 A A A Frequencies -- 1145.7229 1208.7989 1331.8666 Red. masses -- 1.1580 1.4761 1.7801 Frc consts -- 0.8956 1.2708 1.8605 IR Inten -- 3.7804 12.3282 5.6982 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 0.02 -0.17 -0.01 0.03 -0.06 0.01 2 16 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.00 3 6 -0.04 -0.01 -0.02 -0.02 0.01 -0.01 0.05 -0.20 0.03 4 6 -0.05 0.00 -0.03 0.04 -0.01 0.01 0.01 0.05 0.00 5 6 0.04 0.04 0.05 -0.02 0.08 0.04 -0.10 0.06 -0.05 6 1 0.59 -0.26 0.21 -0.27 0.28 -0.24 0.21 -0.14 0.10 7 1 -0.44 -0.37 -0.22 0.11 0.05 0.04 0.31 0.35 0.15 8 1 -0.08 0.10 -0.02 0.02 -0.23 0.09 -0.25 0.73 -0.10 9 1 -0.15 0.33 0.09 -0.03 0.81 0.12 0.04 0.13 0.04 10 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1407.4613 1551.0214 3078.8905 Red. masses -- 2.1166 4.6218 1.0835 Frc consts -- 2.4704 6.5509 6.0518 IR Inten -- 52.1374 61.2537 32.5612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.01 -0.03 0.01 -0.03 -0.01 0.01 -0.08 2 16 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 3 6 -0.02 -0.15 -0.01 0.08 -0.08 0.04 -0.00 -0.00 -0.00 4 6 0.09 0.22 0.04 -0.35 -0.05 -0.17 0.00 0.00 0.00 5 6 0.06 -0.12 0.03 0.35 -0.03 0.18 0.00 0.00 -0.00 6 1 -0.51 0.22 -0.26 -0.25 0.41 -0.14 -0.01 -0.02 -0.00 7 1 -0.51 -0.36 -0.26 0.12 0.49 0.05 0.00 -0.00 -0.00 8 1 -0.15 0.20 -0.07 -0.05 0.38 -0.03 0.01 0.00 0.00 9 1 0.00 0.05 -0.02 -0.04 0.12 -0.01 0.17 -0.12 0.97 10 35 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 23 24 A A A Frequencies -- 3197.1501 3205.7199 3225.7238 Red. masses -- 1.0926 1.0926 1.1014 Frc consts -- 6.5803 6.6152 6.7523 IR Inten -- 14.9063 22.4660 21.0123 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 16 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 -0.07 -0.03 -0.04 -0.01 -0.01 -0.01 0.01 0.01 0.01 4 6 0.01 -0.01 0.01 -0.01 0.02 -0.01 0.05 -0.06 0.03 5 6 0.00 0.01 0.00 -0.04 -0.07 -0.02 -0.02 -0.03 -0.01 6 1 -0.05 -0.11 -0.03 0.40 0.81 0.20 0.15 0.30 0.07 7 1 -0.13 0.16 -0.07 0.18 -0.24 0.09 -0.55 0.69 -0.28 8 1 0.82 0.31 0.40 0.16 0.06 0.08 -0.13 -0.06 -0.07 9 1 -0.00 0.00 -0.01 0.00 -0.00 0.02 0.00 -0.00 0.01 10 35 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 35 and mass 78.91834 Molecular mass: 162.92171 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 418.139180 1487.067005 1783.445516 X 0.999728 -0.017042 0.015944 Y 0.016935 0.999834 0.006790 Z -0.016057 -0.006518 0.999850 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20714 0.05824 0.04857 Rotational constants (GHZ): 4.31613 1.21362 1.01194 Zero-point vibrational energy 179043.6 (Joules/Mol) 42.79245 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 149.92 252.97 440.11 682.76 827.45 (Kelvin) 857.32 961.54 1172.58 1185.13 1304.72 1352.10 1431.02 1481.48 1550.03 1575.14 1648.44 1739.19 1916.26 2025.02 2231.57 4429.84 4599.99 4612.32 4641.10 Zero-point correction= 0.068194 (Hartree/Particle) Thermal correction to Energy= 0.073898 Thermal correction to Enthalpy= 0.074842 Thermal correction to Gibbs Free Energy= 0.036872 Sum of electronic and zero-point Energies= -3126.859515 Sum of electronic and thermal Energies= -3126.853811 Sum of electronic and thermal Enthalpies= -3126.852867 Sum of electronic and thermal Free Energies= -3126.890837 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.372 19.998 79.915 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.173 Rotational 0.889 2.981 28.496 Vibrational 44.594 14.036 10.246 Vibration 1 0.605 1.946 3.374 Vibration 2 0.628 1.872 2.372 Vibration 3 0.696 1.663 1.384 Vibration 4 0.831 1.307 0.725 Vibration 5 0.931 1.085 0.495 Vibration 6 0.954 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.109647D-16 -16.960005 -39.051855 Total V=0 0.255315D+15 14.407077 33.173520 Vib (Bot) 0.355854D-30 -30.448729 -70.110789 Vib (Bot) 1 0.196789D+01 0.294000 0.676960 Vib (Bot) 2 0.114399D+01 0.058424 0.134526 Vib (Bot) 3 0.619639D+00 -0.207861 -0.478618 Vib (Bot) 4 0.354086D+00 -0.450891 -1.038215 Vib (Bot) 5 0.266263D+00 -0.574690 -1.323272 Vib (Bot) 6 0.251656D+00 -0.599193 -1.379693 Vib (V=0) 0.828616D+01 0.918353 2.114586 Vib (V=0) 1 0.253041D+01 0.403191 0.928383 Vib (V=0) 2 0.174849D+01 0.242663 0.558752 Vib (V=0) 3 0.129621D+01 0.112676 0.259446 Vib (V=0) 4 0.111268D+01 0.046370 0.106772 Vib (V=0) 5 0.106648D+01 0.027951 0.064360 Vib (V=0) 6 0.105976D+01 0.025207 0.058042 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.817377D+08 7.912422 18.219026 Rotational 0.376965D+06 5.576301 12.839908 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014915 -0.000003252 0.000033790 2 16 -0.000027826 0.000007776 0.000026680 3 6 0.000028750 -0.000038774 -0.000054762 4 6 0.000018319 -0.000009727 0.000046950 5 6 0.000015412 0.000010089 -0.000029791 6 1 -0.000005594 -0.000004529 -0.000002038 7 1 -0.000009531 0.000002833 -0.000015401 8 1 -0.000031948 0.000022934 0.000005728 9 1 0.000018961 0.000000260 -0.000001629 10 35 -0.000021458 0.000012389 -0.000009527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054762 RMS 0.000022472 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047395 RMS 0.000014239 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00698 0.01566 0.01843 0.02460 0.03858 Eigenvalues --- 0.04724 0.05838 0.08171 0.09229 0.10129 Eigenvalues --- 0.11163 0.11287 0.13448 0.17984 0.20820 Eigenvalues --- 0.24867 0.26175 0.31514 0.33871 0.35978 Eigenvalues --- 0.36170 0.36476 0.38273 0.51479 Angle between quadratic step and forces= 57.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033846 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.48138 -0.00000 0.00000 -0.00009 -0.00009 3.48129 R2 2.78856 0.00001 0.00000 0.00002 0.00002 2.78858 R3 2.06438 -0.00001 0.00000 0.00000 0.00000 2.06438 R4 3.70938 0.00002 0.00000 0.00007 0.00007 3.70945 R5 3.14688 0.00001 0.00000 0.00004 0.00004 3.14692 R6 2.68070 -0.00001 0.00000 -0.00007 -0.00007 2.68063 R7 2.04967 -0.00001 0.00000 -0.00001 -0.00001 2.04965 R8 2.56299 0.00001 0.00000 0.00005 0.00005 2.56304 R9 2.04343 -0.00001 0.00000 -0.00003 -0.00003 2.04340 R10 2.04705 0.00000 0.00000 -0.00000 -0.00000 2.04705 A1 1.85356 0.00002 0.00000 0.00010 0.00010 1.85367 A2 1.88481 -0.00000 0.00000 -0.00001 -0.00001 1.88481 A3 1.93920 -0.00001 0.00000 -0.00000 -0.00000 1.93920 A4 1.98181 -0.00002 0.00000 -0.00040 -0.00040 1.98141 A5 1.94339 0.00001 0.00000 0.00035 0.00035 1.94374 A6 1.86147 0.00000 0.00000 -0.00005 -0.00005 1.86142 A7 1.59163 -0.00003 0.00000 -0.00010 -0.00010 1.59153 A8 2.01933 0.00003 0.00000 0.00012 0.00012 2.01945 A9 2.08673 -0.00005 0.00000 -0.00035 -0.00035 2.08638 A10 2.17711 0.00002 0.00000 0.00023 0.00023 2.17734 A11 1.95668 -0.00001 0.00000 -0.00006 -0.00006 1.95662 A12 2.13946 0.00002 0.00000 0.00017 0.00017 2.13963 A13 2.18704 -0.00001 0.00000 -0.00012 -0.00012 2.18693 A14 2.00339 -0.00002 0.00000 -0.00006 -0.00006 2.00332 A15 2.09449 0.00000 0.00000 -0.00004 -0.00004 2.09445 A16 2.18531 0.00001 0.00000 0.00010 0.00010 2.18541 D1 -0.01596 0.00000 0.00000 -0.00026 -0.00026 -0.01622 D2 2.11558 -0.00001 0.00000 -0.00068 -0.00068 2.11490 D3 -2.13187 -0.00002 0.00000 -0.00074 -0.00074 -2.13261 D4 0.01311 0.00000 0.00000 0.00041 0.00041 0.01352 D5 -3.12919 -0.00000 0.00000 0.00007 0.00007 -3.12912 D6 -2.05551 -0.00000 0.00000 0.00058 0.00058 -2.05493 D7 1.08538 -0.00000 0.00000 0.00024 0.00024 1.08562 D8 2.12633 0.00001 0.00000 0.00067 0.00067 2.12700 D9 -1.01597 0.00000 0.00000 0.00033 0.00033 -1.01564 D10 0.01617 -0.00000 0.00000 0.00007 0.00007 0.01624 D11 -3.13000 -0.00001 0.00000 -0.00040 -0.00040 -3.13040 D12 -0.01139 0.00000 0.00000 0.00016 0.00016 -0.01123 D13 3.12912 -0.00000 0.00000 -0.00003 -0.00003 3.12909 D14 3.13505 0.00002 0.00000 0.00067 0.00067 3.13572 D15 -0.00763 0.00001 0.00000 0.00048 0.00048 -0.00716 D16 -0.00239 -0.00000 0.00000 -0.00038 -0.00038 -0.00277 D17 3.13995 -0.00000 0.00000 -0.00002 -0.00002 3.13993 D18 3.14032 0.00000 0.00000 -0.00018 -0.00018 3.14014 D19 -0.00052 0.00001 0.00000 0.00018 0.00018 -0.00034 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001164 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-5.108139D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8423 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4756 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0924 -DE/DX = 0.0 ! ! R4 R(1,10) 1.9629 -DE/DX = 0.0 ! ! R5 R(2,3) 1.6653 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4186 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0846 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3563 -DE/DX = 0.0 ! ! R9 R(4,7) 1.0813 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.2013 -DE/DX = 0.0 ! ! A2 A(2,1,9) 107.9917 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.1082 -DE/DX = 0.0 ! ! A4 A(5,1,9) 113.5494 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.3481 -DE/DX = 0.0 ! ! A6 A(9,1,10) 106.6543 -DE/DX = 0.0 ! ! A7 A(1,2,3) 91.1936 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.6991 -DE/DX = 0.0 ! ! A9 A(2,3,8) 119.561 -DE/DX = 0.0 ! ! A10 A(4,3,8) 124.7393 -DE/DX = 0.0 ! ! A11 A(3,4,5) 112.1097 -DE/DX = 0.0 ! ! A12 A(3,4,7) 122.5819 -DE/DX = 0.0 ! ! A13 A(5,4,7) 125.3084 -DE/DX = 0.0 ! ! A14 A(1,5,4) 114.7857 -DE/DX = 0.0 ! ! A15 A(1,5,6) 120.0052 -DE/DX = 0.0 ! ! A16 A(4,5,6) 125.2091 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.9143 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 121.2138 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -122.147 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) 0.7509 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -179.2894 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) -117.772 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 62.1877 -DE/DX = 0.0 ! ! D8 D(10,1,5,4) 121.8295 -DE/DX = 0.0 ! ! D9 D(10,1,5,6) -58.2109 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 0.9265 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -179.3358 -DE/DX = 0.0 ! ! D12 D(2,3,4,5) -0.6525 -DE/DX = 0.0 ! ! D13 D(2,3,4,7) 179.2851 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 179.6252 -DE/DX = 0.0 ! ! D15 D(8,3,4,7) -0.4372 -DE/DX = 0.0 ! ! D16 D(3,4,5,1) -0.1371 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 179.9057 -DE/DX = 0.0 ! ! D18 D(7,4,5,1) 179.9273 -DE/DX = 0.0 ! ! D19 D(7,4,5,6) -0.0299 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.240304D+01 0.610791D+01 0.203738D+02 x 0.172233D+01 0.437771D+01 0.146025D+02 y -0.115518D+01 -0.293618D+01 -0.979403D+01 z 0.121398D+01 0.308562D+01 0.102925D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.774047D+02 0.114702D+02 0.127623D+02 aniso 0.403989D+02 0.598651D+01 0.666089D+01 xx 0.866943D+02 0.128468D+02 0.142940D+02 yx -0.841307D+01 -0.124669D+01 -0.138713D+01 yy 0.568185D+02 0.841963D+01 0.936810D+01 zx 0.935934D+01 0.138691D+01 0.154315D+01 zy -0.817296D+01 -0.121111D+01 -0.134754D+01 zz 0.887013D+02 0.131442D+02 0.146249D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.05684914 0.09740882 0.27419275 16 -2.57909485 1.88802629 1.67615429 6 -0.74741829 2.85787190 4.04411178 6 1.79786299 2.02054771 3.96307284 6 2.25822028 0.52826077 1.93081819 1 4.06296049 -0.32498220 1.47769235 1 3.17348668 2.54195982 5.38130581 1 -1.53599801 4.05858313 5.50615242 1 -0.51038271 -1.88391904 0.15487906 35 0.73777960 1.21905353 -3.19535249 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.240304D+01 0.610791D+01 0.203738D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.240304D+01 0.610791D+01 0.203738D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.774047D+02 0.114702D+02 0.127623D+02 aniso 0.403989D+02 0.598651D+01 0.666089D+01 xx 0.774671D+02 0.114794D+02 0.127726D+02 yx -0.612478D+01 -0.907599D+00 -0.100984D+01 yy 0.578998D+02 0.857986D+01 0.954639D+01 zx -0.160987D+01 -0.238559D+00 -0.265432D+00 zy 0.111666D+02 0.165472D+01 0.184113D+01 zz 0.968471D+02 0.143513D+02 0.159679D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-311+G(2d,p)\C4H4Br1S1(1+)\BESSELMAN \03-Apr-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-311+G(2d,p) Freq\\C4H4SBr(+1) 2-position bromonium arenium thiophen e\\1,1\C,0.135610341,-0.0192314933,0.0765182463\S,-0.034585482,0.10691 40368,1.9065642982\C,1.6194818011,0.1608418266,2.0915969018\C,2.374543 1681,0.1147040543,0.8915649683\C,1.5834637913,0.0189963007,-0.20593904 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The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 0 hours 14 minutes 14.4 seconds. Elapsed time: 0 days 0 hours 14 minutes 18.2 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 08:08:42 2024.