Entering Gaussian System, Link 0=/usr/software/gaussian16/g16.revA03_sse4_2/g16/g16 Initial command: /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe "/scr/kathy/72710/Gau-64747.inp" -scrdir="/scr/kathy/72710/" Entering Link 1 = /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe PID= 64748. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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 A.03, 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, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 29-Aug-2020 ****************************************** %nproc=1 Will use up to 1 processors via shared memory. %mem=7GB %chk=gts.chk ----------------------------------------------- # opt=qst2 freq b3lyp/lanl2dz geom=connectivity ----------------------------------------------- 1/5=1,18=20,26=3,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=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; 1/5=1,18=20,26=3,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=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; 1/5=1,18=20,26=3,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 H 0. 1.04241 -1.00077 H 0.90275 -0.5212 -1.00077 H -0.90275 -0.5212 -1.00077 C 0. 0. -1.30202 Cl 0. 0. -3.26941 Br 0. 0. 1.89698 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 H 0. 1.06079 -0.73874 H 0.91867 -0.5304 -0.73874 H -0.91867 -0.5304 -0.73874 C 0. 0. -0.53172 Cl 0. 0. -3.26647 Br 0. 0. 1.74104 Iteration 1 RMS(Cart)= 0.03785247 RMS(Int)= 0.55962690 Iteration 2 RMS(Cart)= 0.03926481 RMS(Int)= 0.56029029 Iteration 3 RMS(Cart)= 0.04300779 RMS(Int)= 0.56007595 Iteration 4 RMS(Cart)= 0.03788549 RMS(Int)= 0.56202722 Iteration 5 RMS(Cart)= 0.01363529 RMS(Int)= 0.56490012 Iteration 6 RMS(Cart)= 0.00156918 RMS(Int)= 0.56672151 Iteration 7 RMS(Cart)= 0.00092353 RMS(Int)= 0.56779818 Iteration 8 RMS(Cart)= 0.00054620 RMS(Int)= 0.56843663 Iteration 9 RMS(Cart)= 0.00032399 RMS(Int)= 0.56881591 Iteration 10 RMS(Cart)= 0.00019251 RMS(Int)= 0.56904149 Iteration 11 RMS(Cart)= 0.00011451 RMS(Int)= 0.56917573 Iteration 12 RMS(Cart)= 0.00006815 RMS(Int)= 0.56925565 Iteration 13 RMS(Cart)= 0.00004057 RMS(Int)= 0.56930325 Iteration 14 RMS(Cart)= 0.00002416 RMS(Int)= 0.56933159 Iteration 15 RMS(Cart)= 0.00001439 RMS(Int)= 0.56934848 Iteration 16 RMS(Cart)= 0.00000857 RMS(Int)= 0.56935853 Iteration 17 RMS(Cart)= 0.00000511 RMS(Int)= 0.56936452 Iteration 18 RMS(Cart)= 0.00000304 RMS(Int)= 0.56936809 Iteration 19 RMS(Cart)= 0.00000181 RMS(Int)= 0.56937022 Iteration 20 RMS(Cart)= 0.00000108 RMS(Int)= 0.56937148 Iteration 21 RMS(Cart)= 0.00000064 RMS(Int)= 0.56937224 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.56937269 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.56937295 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.56937311 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.56937321 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.56937326 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.56937330 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.56937332 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.56937333 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.56937334 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.0505 2.0464 -0.0040 -0.0040 2 2.0505 2.0464 -0.0040 -0.0040 3 2.0505 2.0464 -0.0040 -0.0040 4 3.7178 4.4429 0.7250 0.7250 1.0000 5 6.0452 5.1701 -0.8752 -0.8752 1.0000 6 1.9653 2.0349 0.0333 0.0696 2.0890 7 1.9653 2.0556 0.0333 0.0903 2.7104 8 1.8521 1.7365 -0.2370 -0.1156 0.4878 9 1.2895 1.4051 0.2370 0.1156 0.4878 10 1.9653 2.0556 0.0333 0.0903 2.7104 11 1.8521 1.7365 -0.2370 -0.1156 0.4878 12 1.2895 1.4051 0.2370 0.1156 0.4878 13 1.8521 1.7320 -0.2370 -0.1201 0.5067 14 1.2895 1.4096 0.2370 0.1201 0.5067 15 3.1416 3.1416 0.0000 -0.0000 16 3.1416 3.1416 0.0000 -0.0000 17 -2.2451 -2.5853 2.3730 -0.3402 -0.1434 18 2.0944 2.0807 -0.0000 -0.0137 19 -2.0944 -2.1012 0.0000 -0.0068 20 2.0944 2.1012 0.0000 0.0068 21 -2.0944 -2.0807 0.0000 0.0137 22 2.0944 2.1012 -0.0000 0.0068 23 -2.0944 -2.1012 -0.0000 -0.0068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0829 1.0851 1.0808 estimate D2E/DX2 ! ! R2 R(2,4) 1.0829 1.0851 1.0808 estimate D2E/DX2 ! ! R3 R(3,4) 1.0829 1.0851 1.0808 estimate D2E/DX2 ! ! R4 R(4,5) 2.3511 1.9674 2.7347 estimate D2E/DX2 ! ! R5 R(4,6) 2.7359 3.199 2.2728 estimate D2E/DX2 ! ! A1 A(1,4,2) 116.5909 112.6053 116.4212 estimate D2E/DX2 ! ! A2 A(1,4,3) 117.7767 112.6053 116.4212 estimate D2E/DX2 ! ! A3 A(1,4,5) 99.4947 106.1189 78.9571 estimate D2E/DX2 ! ! A4 A(1,4,6) 80.5053 73.8811 101.0429 estimate D2E/DX2 ! ! A5 A(2,4,3) 117.7767 112.6053 116.4212 estimate D2E/DX2 ! ! A6 A(2,4,5) 99.4947 106.1189 78.9571 estimate D2E/DX2 ! ! A7 A(2,4,6) 80.5053 73.8811 101.0429 estimate D2E/DX2 ! ! A8 A(3,4,5) 99.2378 106.1189 78.9571 estimate D2E/DX2 ! ! A9 A(3,4,6) 80.7622 73.8811 101.0429 estimate D2E/DX2 ! ! A10 L(5,4,6,1,-1) 180.0 180.0 180.0 estimate D2E/DX2 ! ! A11 L(5,4,6,1,-2) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D1 D(1,4,3,2) -148.1287 -128.6367 143.2921 estimate D2E/DX2 ! ! D2 D(1,4,5,2) 119.2165 120.0 120.0 estimate D2E/DX2 ! ! D3 D(1,4,5,3) -120.3918 -120.0 -120.0 estimate D2E/DX2 ! ! D4 D(2,4,5,3) 120.3918 120.0 120.0 estimate D2E/DX2 ! ! D5 D(1,4,6,2) -119.2165 -120.0 -120.0 estimate D2E/DX2 ! ! D6 D(1,4,6,3) 120.3918 120.0 120.0 estimate D2E/DX2 ! ! D7 D(2,4,6,3) -120.3918 -120.0 -120.0 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= 33 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.005605 1.067093 -0.920386 2 1 0 0.926932 -0.528692 -0.920386 3 1 0 -0.927384 -0.535426 -0.924459 4 6 0 -0.001767 -0.001020 -1.098782 5 17 0 -0.002674 -0.001544 -3.449849 6 35 0 -0.000711 -0.000411 1.637100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.842654 0.000000 3 H 1.854333 1.854333 0.000000 4 C 1.082934 1.082933 1.082933 0.000000 5 Cl 2.745949 2.745949 2.741844 2.351067 0.000000 6 Br 2.771342 2.771342 2.776068 2.735883 5.086950 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 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 1 0 -0.744630 -0.540170 -0.921320 2 1 0 -0.744630 -0.540146 0.921334 3 1 0 -0.749401 1.069091 -0.000014 4 6 0 -0.923261 0.000205 0.000000 5 17 0 -3.274327 0.000234 0.000000 6 35 0 1.812622 0.000172 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.4449617 0.7822833 0.7822482 Standard basis: LANL2DZ (5D, 7F) There are 31 symmetry adapted cartesian basis functions of A symmetry. There are 31 symmetry adapted basis functions of A symmetry. 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 40.3845456217 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 779. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 2.05D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 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. Keep R1 ints in memory in canonical form, NReq=986271. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.0989192329 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.3710 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.09869 -0.58408 -0.53499 -0.48354 -0.29255 Alpha occ. eigenvalues -- -0.29023 -0.16026 -0.10522 -0.10518 -0.06407 Alpha occ. eigenvalues -- -0.06185 -0.06181 Alpha virt. eigenvalues -- 0.10249 0.27616 0.34015 0.34263 0.42226 Alpha virt. eigenvalues -- 0.42304 0.57700 0.72543 0.72551 0.76502 Alpha virt. eigenvalues -- 0.90297 0.90299 0.92072 1.01928 1.17614 Alpha virt. eigenvalues -- 1.27209 1.27855 6.14150 18.06717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.437598 -0.020739 -0.019643 0.367571 -0.016807 -0.008116 2 H -0.020739 0.437598 -0.019643 0.367571 -0.016807 -0.008116 3 H -0.019643 -0.019643 0.435892 0.368273 -0.017103 -0.008302 4 C 0.367571 0.367571 0.368273 5.291475 0.127965 0.061503 5 Cl -0.016807 -0.016807 -0.017103 0.127965 7.419604 0.002299 6 Br -0.008116 -0.008116 -0.008302 0.061503 0.002299 7.658023 Mulliken charges: 1 1 H 0.260136 2 H 0.260136 3 H 0.260527 4 C -0.584358 5 Cl -0.499151 6 Br -0.697290 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 C 0.196442 5 Cl -0.499151 6 Br -0.697290 Electronic spatial extent (au): = 499.9826 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3781 Y= -0.0079 Z= 0.0000 Tot= 1.3781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.6421 YY= -37.4089 ZZ= -37.4627 XY= -0.0042 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.8042 YY= 13.4290 ZZ= 13.3752 XY= -0.0042 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 122.8314 YYY= 1.1412 ZZZ= 0.0000 XYY= 16.8107 XXY= 0.0020 XXZ= 0.0000 XZZ= 16.8575 YZZ= -1.1441 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1568.9588 YYYY= -54.0510 ZZZZ= -54.0577 XXXY= -0.0222 XXXZ= -0.0000 YYYX= -0.8272 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -223.2146 XXZZ= -223.2434 YYZZ= -18.0044 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.8243 N-N= 4.038454562170D+01 E-N=-2.338546654701D+02 KE= 4.967188139838D+01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 779. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 1 -0.001008636 -0.000199001 -0.006460364 2 1 -0.000676386 -0.000774153 -0.006460314 3 1 0.000606005 0.000349883 -0.006111739 4 6 0.001016299 0.000587063 -0.003667153 5 17 0.000073728 0.000042566 0.018484595 6 35 -0.000011010 -0.000006359 0.004214975 ------------------------------------------------------------------- Cartesian Forces: Max 0.018484595 RMS 0.005258369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018484631 RMS 0.004425394 Search for a saddle point. Step number 1 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.04530 0.05005 0.05192 0.05433 0.06665 Eigenvalues --- 0.06752 0.06936 0.15998 0.16000 0.35641 Eigenvalues --- 0.35642 0.356421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 D1 A1 D2 D5 1 0.58783 -0.39792 0.32685 0.29814 -0.29814 R4 D3 D6 D7 D4 1 0.22056 0.14907 -0.14907 0.14907 -0.14907 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00293 0.00293 0.00730 0.05433 2 R2 -0.00293 0.00293 0.00000 0.05005 3 R3 -0.00293 0.00293 -0.00193 0.05192 4 R4 0.52883 -0.52883 0.00134 0.04530 5 R5 -0.63832 0.63832 0.00003 0.06665 6 A1 0.07051 -0.07051 -0.00004 0.06752 7 A2 0.07558 -0.07558 -0.00960 0.06936 8 A3 -0.13533 0.13533 -0.00006 0.15998 9 A4 0.13533 -0.13533 0.00000 0.16000 10 A5 0.07558 -0.07558 -0.00123 0.35641 11 A6 -0.13533 0.13533 0.00012 0.35642 12 A7 0.13533 -0.13533 -0.00015 0.35642 13 A8 -0.13615 0.13615 0.000001000.00000 14 A9 0.13615 -0.13615 -0.000001000.00000 15 A10 0.00000 -0.00000 -0.000001000.00000 16 A11 -0.00000 0.00000 0.000001000.00000 17 D1 -0.43140 0.43140 -0.000001000.00000 18 D2 -0.00292 0.00292 0.000001000.00000 19 D3 -0.00146 0.00146 -0.000001000.00000 20 D4 0.00146 -0.00146 0.000001000.00000 21 D5 0.00292 -0.00292 -0.000001000.00000 22 D6 0.00146 -0.00146 0.000001000.00000 23 D7 -0.00146 0.00146 0.000001000.00000 RFO step: Lambda0=5.529607302D-02 Lambda=-1.41561725D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.044 Iteration 1 RMS(Cart)= 0.03317377 RMS(Int)= 0.00328024 Iteration 2 RMS(Cart)= 0.00276200 RMS(Int)= 0.00135250 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00135250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04645 -0.00127 0.00000 -0.00106 -0.00106 2.04539 R2 2.04645 -0.00127 0.00000 -0.00106 -0.00106 2.04539 R3 2.04645 -0.00167 0.00000 -0.00108 -0.00108 2.04536 R4 4.44287 -0.01848 0.00000 0.17193 0.17193 4.61481 R5 5.17007 0.00421 0.00000 -0.21319 -0.21319 4.95688 A1 2.03490 0.00120 0.00000 0.02433 0.02076 2.05565 A2 2.05559 0.00122 0.00000 0.02567 0.02220 2.07780 A3 1.73651 -0.00231 0.00000 -0.04621 -0.04578 1.69073 A4 1.40508 0.00227 0.00000 0.04620 0.04577 1.45085 A5 2.05559 0.00122 0.00000 0.02567 0.02220 2.07780 A6 1.73651 -0.00231 0.00000 -0.04621 -0.04578 1.69073 A7 1.40508 0.00227 0.00000 0.04620 0.04577 1.45085 A8 1.73203 -0.00208 0.00000 -0.04645 -0.04605 1.68598 A9 1.40957 0.00216 0.00000 0.04647 0.04607 1.45564 A10 3.14159 -0.00004 0.00000 -0.00001 -0.00001 3.14158 A11 3.14159 0.00006 0.00000 0.00002 0.00002 3.14161 D1 -2.58533 -0.00711 0.00000 -0.14736 -0.14939 -2.73472 D2 2.08072 -0.00005 0.00000 -0.00073 -0.00084 2.07988 D3 -2.10123 -0.00002 0.00000 -0.00036 -0.00042 -2.10166 D4 2.10123 0.00002 0.00000 0.00036 0.00042 2.10166 D5 -2.08072 0.00003 0.00000 0.00072 0.00084 -2.07988 D6 2.10123 0.00001 0.00000 0.00036 0.00042 2.10165 D7 -2.10123 -0.00001 0.00000 -0.00036 -0.00042 -2.10165 Item Value Threshold Converged? Maximum Force 0.018485 0.000450 NO RMS Force 0.004425 0.000300 NO Maximum Displacement 0.110713 0.001800 NO RMS Displacement 0.034821 0.001200 NO Predicted change in Energy= 5.284588D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.005946 1.073498 -0.910944 2 1 0 0.932649 -0.531600 -0.910945 3 1 0 -0.932998 -0.538666 -0.915304 4 6 0 -0.001908 -0.001101 -1.040195 5 17 0 -0.002884 -0.001665 -3.482245 6 35 0 -0.000806 -0.000465 1.582872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.853408 0.000000 3 H 1.865666 1.865665 0.000000 4 C 1.082373 1.082373 1.082360 0.000000 5 Cl 2.787049 2.787048 2.782565 2.442050 0.000000 6 Br 2.715247 2.715247 2.720207 2.623068 5.065118 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 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 1 0 -0.701250 -0.543808 -0.926697 2 1 0 -0.701250 -0.543782 0.926711 3 1 0 -0.706359 1.075433 -0.000015 4 6 0 -0.830753 0.000246 -0.000000 5 17 0 -3.272803 0.000243 0.000000 6 35 0 1.792315 0.000187 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 144.6972038 0.7923044 0.7922663 Standard basis: LANL2DZ (5D, 7F) There are 31 symmetry adapted cartesian basis functions of A symmetry. There are 31 symmetry adapted basis functions of A symmetry. 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 40.4262319072 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 779. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 2.12D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gts.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=986271. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.0966890927 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.3707 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 779. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 1 -0.001058276 -0.001041507 -0.007500464 2 1 -0.001430784 -0.000395920 -0.007500421 3 1 0.001323513 0.000764136 -0.007176184 4 6 0.001134335 0.000655273 -0.000387445 5 17 0.000063587 0.000036712 0.016084589 6 35 -0.000032376 -0.000018695 0.006479926 ------------------------------------------------------------------- Cartesian Forces: Max 0.016084589 RMS 0.005127982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016084621 RMS 0.004297894 Search for a saddle point. Step number 2 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00217 0.04117 0.05182 0.05228 0.06570 Eigenvalues --- 0.06812 0.06870 0.15999 0.16000 0.35615 Eigenvalues --- 0.35642 0.356421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 D1 R4 A6 A3 1 0.58647 0.51481 -0.48592 0.15465 0.15464 A4 A7 A9 A8 A1 1 -0.15464 -0.15464 -0.15444 0.15444 -0.06219 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00270 0.00270 0.00477 -0.00217 2 R2 -0.00270 0.00270 0.00232 0.04117 3 R3 -0.00270 0.00270 -0.00207 0.05182 4 R4 0.48592 -0.48592 0.00000 0.05228 5 R5 -0.58647 0.58647 -0.00935 0.06570 6 A1 0.06219 -0.06219 -0.00003 0.06812 7 A2 0.06182 -0.06182 0.00004 0.06870 8 A3 -0.15464 0.15464 -0.00007 0.15999 9 A4 0.15464 -0.15464 -0.00000 0.16000 10 A5 0.06182 -0.06182 -0.00182 0.35615 11 A6 -0.15465 0.15465 0.00008 0.35642 12 A7 0.15464 -0.15464 0.00014 0.35642 13 A8 -0.15444 0.15444 -0.000001000.00000 14 A9 0.15444 -0.15444 0.000001000.00000 15 A10 -0.00000 0.00000 -0.000001000.00000 16 A11 0.00000 -0.00000 0.000001000.00000 17 D1 -0.51481 0.51481 0.000001000.00000 18 D2 0.00044 -0.00044 0.000001000.00000 19 D3 0.00022 -0.00022 -0.000001000.00000 20 D4 -0.00022 0.00022 -0.000001000.00000 21 D5 -0.00043 0.00043 0.000001000.00000 22 D6 -0.00021 0.00021 -0.000001000.00000 23 D7 0.00021 -0.00021 0.000001000.00000 RFO step: Lambda0=3.805578450D-03 Lambda=-1.51767520D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.467 Iteration 1 RMS(Cart)= 0.03052113 RMS(Int)= 0.00619174 Iteration 2 RMS(Cart)= 0.00324318 RMS(Int)= 0.00302784 Iteration 3 RMS(Cart)= 0.00002326 RMS(Int)= 0.00302766 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00302766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04539 -0.00194 0.00000 -0.00224 -0.00224 2.04315 R2 2.04539 -0.00194 0.00000 -0.00224 -0.00224 2.04315 R3 2.04536 -0.00235 0.00000 -0.00250 -0.00250 2.04286 R4 4.61481 -0.01608 0.00000 0.13542 0.13542 4.75023 R5 4.95688 0.00648 0.00000 -0.19865 -0.19865 4.75823 A1 2.05565 0.00108 0.00000 0.03058 0.02245 2.07810 A2 2.07780 0.00097 0.00000 0.02670 0.01847 2.09626 A3 1.69073 -0.00260 0.00000 -0.06998 -0.06926 1.62147 A4 1.45085 0.00258 0.00000 0.06993 0.06920 1.52005 A5 2.07780 0.00097 0.00000 0.02670 0.01847 2.09626 A6 1.69073 -0.00260 0.00000 -0.06998 -0.06926 1.62147 A7 1.45085 0.00258 0.00000 0.06993 0.06920 1.52005 A8 1.68598 -0.00234 0.00000 -0.06959 -0.06887 1.61711 A9 1.45564 0.00237 0.00000 0.06970 0.06898 1.52461 A10 3.14158 -0.00001 0.00000 -0.00005 -0.00005 3.14153 A11 3.14161 0.00002 0.00000 0.00009 0.00009 3.14170 D1 -2.73472 -0.00838 0.00000 -0.23322 -0.23568 -2.97040 D2 2.07988 0.00004 0.00000 0.00270 0.00260 2.08248 D3 -2.10166 0.00002 0.00000 0.00135 0.00130 -2.10035 D4 2.10166 -0.00002 0.00000 -0.00135 -0.00130 2.10035 D5 -2.07988 -0.00005 0.00000 -0.00272 -0.00261 -2.08249 D6 2.10165 -0.00002 0.00000 -0.00136 -0.00130 2.10035 D7 -2.10165 0.00002 0.00000 0.00136 0.00130 -2.10035 Item Value Threshold Converged? Maximum Force 0.016085 0.000450 NO RMS Force 0.004298 0.000300 NO Maximum Displacement 0.126170 0.001800 NO RMS Displacement 0.031069 0.001200 NO Predicted change in Energy= 4.801018D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.004802 1.078840 -0.918870 2 1 0 0.936704 -0.535261 -0.918870 3 1 0 -0.936835 -0.540882 -0.922967 4 6 0 -0.001651 -0.000953 -0.973429 5 17 0 -0.002484 -0.001434 -3.487142 6 35 0 -0.000535 -0.000309 1.544516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.863804 0.000000 3 H 1.873552 1.873552 0.000000 4 C 1.081191 1.081190 1.081036 0.000000 5 Cl 2.786229 2.786228 2.781908 2.513713 0.000000 6 Br 2.689398 2.689398 2.693947 2.517945 5.031659 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 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 1 0 -0.691995 -0.545152 -0.931894 2 1 0 -0.691995 -0.545124 0.931910 3 1 0 -0.696812 1.080203 -0.000016 4 6 0 -0.746796 0.000323 -0.000000 5 17 0 -3.260509 0.000172 0.000000 6 35 0 1.771150 0.000149 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 143.3517329 0.8053380 0.8053066 Standard basis: LANL2DZ (5D, 7F) There are 31 symmetry adapted cartesian basis functions of A symmetry. There are 31 symmetry adapted basis functions of A symmetry. 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 40.6011798301 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 779. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 2.15D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gts.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000001 Ang= 0.00 deg. ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=986271. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.0963843130 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.3701 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 779. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 1 -0.000848508 -0.001838804 -0.006762461 2 1 -0.002016402 0.000184401 -0.006762443 3 1 0.001815540 0.001048205 -0.006507360 4 6 0.001054695 0.000609274 0.001399960 5 17 0.000046206 0.000026678 0.011319632 6 35 -0.000051531 -0.000029753 0.007312672 ------------------------------------------------------------------- Cartesian Forces: Max 0.011319632 RMS 0.004291221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011319652 RMS 0.003533297 Search for a saddle point. Step number 3 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00290 0.04158 0.05402 0.05442 0.06021 Eigenvalues --- 0.06939 0.06986 0.16000 0.16000 0.35614 Eigenvalues --- 0.35642 0.356421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 R5 R4 A4 A7 1 0.59676 0.51834 -0.44070 -0.17292 -0.17292 A6 A3 A8 A9 A1 1 0.17290 0.17290 0.17141 -0.17137 -0.03349 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00192 0.00192 0.00181 -0.00290 2 R2 -0.00192 0.00192 0.00377 0.04158 3 R3 -0.00182 0.00182 -0.00189 0.05402 4 R4 0.44070 -0.44070 0.00000 0.05442 5 R5 -0.51834 0.51834 -0.00702 0.06021 6 A1 0.03349 -0.03349 -0.00000 0.06939 7 A2 0.02717 -0.02717 -0.00004 0.06986 8 A3 -0.17290 0.17290 0.00016 0.16000 9 A4 0.17292 -0.17292 0.00000 0.16000 10 A5 0.02717 -0.02717 -0.00198 0.35614 11 A6 -0.17290 0.17290 0.00006 0.35642 12 A7 0.17292 -0.17292 0.00006 0.35642 13 A8 -0.17141 0.17141 -0.000001000.00000 14 A9 0.17137 -0.17137 0.000001000.00000 15 A10 0.00002 -0.00002 0.000001000.00000 16 A11 -0.00004 0.00004 0.000001000.00000 17 D1 -0.59676 0.59676 0.000001000.00000 18 D2 0.00369 -0.00369 -0.000001000.00000 19 D3 0.00185 -0.00185 0.000001000.00000 20 D4 -0.00185 0.00185 0.000001000.00000 21 D5 -0.00365 0.00365 -0.000001000.00000 22 D6 -0.00183 0.00183 -0.000001000.00000 23 D7 0.00182 -0.00182 0.000001000.00000 RFO step: Lambda0=8.706451810D-04 Lambda=-1.20903476D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.872 Iteration 1 RMS(Cart)= 0.02704901 RMS(Int)= 0.02103289 Iteration 2 RMS(Cart)= 0.01211080 RMS(Int)= 0.00534927 Iteration 3 RMS(Cart)= 0.00022036 RMS(Int)= 0.00534258 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00534258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04315 -0.00218 0.00000 -0.00331 -0.00331 2.03985 R2 2.04315 -0.00218 0.00000 -0.00331 -0.00331 2.03985 R3 2.04286 -0.00240 0.00000 -0.00352 -0.00352 2.03935 R4 4.75023 -0.01132 0.00000 0.11552 0.11552 4.86575 R5 4.75823 0.00731 0.00000 -0.15221 -0.15221 4.60602 A1 2.07810 0.00061 0.00000 0.02105 0.00632 2.08442 A2 2.09626 0.00026 0.00000 0.01310 -0.00168 2.09458 A3 1.62147 -0.00231 0.00000 -0.09313 -0.09258 1.52889 A4 1.52005 0.00232 0.00000 0.09317 0.09263 1.61269 A5 2.09626 0.00026 0.00000 0.01310 -0.00168 2.09458 A6 1.62147 -0.00231 0.00000 -0.09312 -0.09258 1.52889 A7 1.52005 0.00232 0.00000 0.09317 0.09263 1.61269 A8 1.61711 -0.00206 0.00000 -0.09204 -0.09149 1.52562 A9 1.52461 0.00204 0.00000 0.09195 0.09140 1.61601 A10 3.14153 0.00001 0.00000 0.00005 0.00005 3.14158 A11 3.14170 -0.00002 0.00000 -0.00008 -0.00008 3.14162 D1 -2.97040 -0.00773 0.00000 -0.32138 -0.32042 2.99236 D2 2.08248 0.00021 0.00000 0.00501 0.00496 2.08743 D3 -2.10035 0.00010 0.00000 0.00251 0.00248 -2.09788 D4 2.10035 -0.00010 0.00000 -0.00251 -0.00248 2.09788 D5 -2.08249 -0.00021 0.00000 -0.00498 -0.00494 -2.08743 D6 2.10035 -0.00010 0.00000 -0.00249 -0.00247 2.09788 D7 -2.10035 0.00010 0.00000 0.00249 0.00247 -2.09788 Item Value Threshold Converged? Maximum Force 0.011320 0.000450 NO RMS Force 0.003533 0.000300 NO Maximum Displacement 0.138721 0.001800 NO RMS Displacement 0.034500 0.001200 NO Predicted change in Energy=-9.346244D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.002744 1.077904 -0.945421 2 1 0 0.934864 -0.536575 -0.945421 3 1 0 -0.934650 -0.539620 -0.948412 4 6 0 -0.000996 -0.000575 -0.900021 5 17 0 -0.001719 -0.000993 -3.474864 6 35 0 -0.000243 -0.000140 1.537378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.864240 0.000000 3 H 1.869519 1.869519 0.000000 4 C 1.079441 1.079441 1.079175 0.000000 5 Cl 2.749931 2.749931 2.746532 2.574843 0.000000 6 Br 2.706747 2.706747 2.709854 2.437399 5.012242 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 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 1 0 -0.723864 -0.542361 -0.932111 2 1 0 -0.723864 -0.542327 0.932130 3 1 0 -0.727401 1.078224 -0.000019 4 6 0 -0.678647 0.000150 0.000000 5 17 0 -3.253490 0.000118 -0.000000 6 35 0 1.758752 0.000102 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 143.7436305 0.8132172 0.8131999 Standard basis: LANL2DZ (5D, 7F) There are 31 symmetry adapted cartesian basis functions of A symmetry. There are 31 symmetry adapted basis functions of A symmetry. 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 40.7451749642 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 778. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 2.12D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gts.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000006 Ang= 0.00 deg. ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=986271. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.0974842299 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.3695 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 778. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 1 -0.000472234 -0.001300025 -0.003658293 2 1 -0.001361736 0.000240908 -0.003658299 3 1 0.001119034 0.000646072 -0.003520922 4 6 0.000733389 0.000423706 0.001468157 5 17 0.000028725 0.000016582 0.005659132 6 35 -0.000047178 -0.000027243 0.003710225 ------------------------------------------------------------------- Cartesian Forces: Max 0.005659132 RMS 0.002277020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005659144 RMS 0.001842322 Search for a saddle point. Step number 4 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00366 0.04315 0.05446 0.05450 0.05746 Eigenvalues --- 0.06954 0.06984 0.16000 0.16000 0.35617 Eigenvalues --- 0.35642 0.356421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 R5 R4 A4 A7 1 0.57337 0.53012 -0.46996 -0.16707 -0.16707 A6 A3 A8 A9 A5 1 0.16670 0.16670 0.16580 -0.16506 0.03370 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00139 0.00197 0.00087 -0.00366 2 R2 0.00139 0.00197 0.00383 0.04315 3 R3 0.00183 0.00100 0.00065 0.05446 4 R4 0.43267 -0.46996 -0.00000 0.05450 5 R5 -0.47451 0.53012 -0.00762 0.05746 6 A1 -0.01996 0.00673 -0.00001 0.06954 7 A2 -0.03028 0.03370 -0.00008 0.06984 8 A3 -0.18173 0.16670 -0.00000 0.16000 9 A4 0.18174 -0.16707 -0.00016 0.16000 10 A5 -0.03028 0.03370 -0.00204 0.35617 11 A6 -0.18173 0.16670 0.00000 0.35642 12 A7 0.18174 -0.16707 0.00000 0.35642 13 A8 -0.17878 0.16580 0.000001000.00000 14 A9 0.17875 -0.16506 0.000001000.00000 15 A10 0.00001 -0.00037 0.000001000.00000 16 A11 -0.00003 0.00064 -0.000001000.00000 17 D1 -0.62391 0.57337 0.000001000.00000 18 D2 0.00616 -0.01727 0.000001000.00000 19 D3 0.00308 -0.00864 -0.000001000.00000 20 D4 -0.00308 0.00864 -0.000001000.00000 21 D5 -0.00615 0.01731 0.000001000.00000 22 D6 -0.00307 0.00866 -0.000001000.00000 23 D7 0.00307 -0.00866 -0.000001000.00000 RFO step: Lambda0=1.972606244D-04 Lambda=-1.33590818D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02638133 RMS(Int)= 0.00452695 Iteration 2 RMS(Cart)= 0.00254241 RMS(Int)= 0.00259750 Iteration 3 RMS(Cart)= 0.00001227 RMS(Int)= 0.00259743 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00259743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03985 -0.00115 0.00000 -0.00316 -0.00316 2.03669 R2 2.03985 -0.00115 0.00000 -0.00316 -0.00316 2.03669 R3 2.03935 -0.00113 0.00000 -0.00287 -0.00287 2.03648 R4 4.86575 -0.00566 0.00000 0.02313 0.02313 4.88888 R5 4.60602 0.00371 0.00000 -0.04708 -0.04708 4.55894 A1 2.08442 0.00011 0.00000 -0.00100 -0.00825 2.07617 A2 2.09458 -0.00033 0.00000 -0.01366 -0.02050 2.07409 A3 1.52889 -0.00130 0.00000 -0.06391 -0.06426 1.46463 A4 1.61269 0.00131 0.00000 0.06417 0.06452 1.67720 A5 2.09458 -0.00033 0.00000 -0.01366 -0.02050 2.07409 A6 1.52889 -0.00130 0.00000 -0.06391 -0.06426 1.46463 A7 1.61269 0.00131 0.00000 0.06417 0.06452 1.67720 A8 1.52562 -0.00116 0.00000 -0.06288 -0.06321 1.46241 A9 1.61601 0.00113 0.00000 0.06237 0.06270 1.67871 A10 3.14158 0.00002 0.00000 0.00026 0.00025 3.14183 A11 3.14162 -0.00003 0.00000 -0.00044 -0.00044 3.14118 D1 2.99236 -0.00429 0.00000 -0.21890 -0.21599 2.77637 D2 2.08743 0.00030 0.00000 0.00820 0.00811 2.09554 D3 -2.09788 0.00015 0.00000 0.00410 0.00405 -2.09382 D4 2.09788 -0.00015 0.00000 -0.00410 -0.00405 2.09382 D5 -2.08743 -0.00030 0.00000 -0.00824 -0.00820 -2.09563 D6 2.09788 -0.00015 0.00000 -0.00412 -0.00410 2.09378 D7 -2.09788 0.00015 0.00000 0.00412 0.00410 -2.09378 Item Value Threshold Converged? Maximum Force 0.005659 0.000450 NO RMS Force 0.001842 0.000300 NO Maximum Displacement 0.076523 0.001800 NO RMS Displacement 0.028459 0.001200 NO Predicted change in Energy=-5.420342D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000360 1.071848 -0.973975 2 1 0 0.928067 -0.536235 -0.973975 3 1 0 -0.927547 -0.535519 -0.975634 4 6 0 0.000299 0.000173 -0.859527 5 17 0 -0.000685 -0.000397 -3.446612 6 35 0 0.000227 0.000130 1.552960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.856855 0.000000 3 H 1.855615 1.855616 0.000000 4 C 1.077769 1.077769 1.077657 0.000000 5 Cl 2.695115 2.695114 2.692798 2.587085 0.000000 6 Br 2.744810 2.744809 2.746174 2.412487 4.999572 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 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 1 0 -0.771904 0.928407 -0.535843 2 1 0 -0.771904 -0.928448 -0.535769 3 1 0 -0.773896 0.000044 1.070845 4 6 0 -0.657567 0.000001 -0.000515 5 17 0 -3.244652 -0.000000 0.000085 6 35 0 1.754920 -0.000000 0.000069 --------------------------------------------------------------------- Rotational constants (GHZ): 145.5668283 0.8174756 0.8174715 Standard basis: LANL2DZ (5D, 7F) There are 31 symmetry adapted cartesian basis functions of A symmetry. There are 31 symmetry adapted basis functions of A symmetry. 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 40.8559149602 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 782. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 2.06D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gts.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.707115 -0.707099 -0.000004 0.000004 Ang= -90.00 deg. ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=986271. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.0980430360 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.3691 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 782. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 1 0.000094706 0.000607769 0.000030362 2 1 0.000573647 -0.000221849 0.000030346 3 1 -0.000634675 -0.000366441 0.000123164 4 6 -0.000031816 -0.000018449 -0.000708803 5 17 0.000017688 0.000010229 0.001497209 6 35 -0.000019550 -0.000011259 -0.000972278 ------------------------------------------------------------------- Cartesian Forces: Max 0.001497209 RMS 0.000527172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001497218 RMS 0.000441513 Search for a saddle point. Step number 5 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00335 0.04671 0.05155 0.05272 0.05587 Eigenvalues --- 0.06847 0.06891 0.15999 0.16000 0.35638 Eigenvalues --- 0.35642 0.356431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 D1 R4 A4 A7 1 0.60743 0.54430 -0.39788 -0.16581 -0.16581 A6 A3 A8 A9 A5 1 0.16544 0.16544 0.16406 -0.16331 0.07111 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00806 -0.00319 0.00013 -0.00335 2 R2 0.00805 -0.00319 -0.00140 0.04671 3 R3 0.00837 -0.00509 -0.00100 0.05155 4 R4 0.52548 -0.39788 -0.00000 0.05272 5 R5 -0.52468 0.60743 -0.00051 0.05587 6 A1 -0.05981 0.03767 -0.00001 0.06847 7 A2 -0.05740 0.07111 0.00000 0.06891 8 A3 -0.16122 0.16544 0.00013 0.15999 9 A4 0.16086 -0.16581 0.00000 0.16000 10 A5 -0.05740 0.07111 0.00103 0.35638 11 A6 -0.16123 0.16544 -0.00002 0.35642 12 A7 0.16086 -0.16581 0.00039 0.35643 13 A8 -0.15794 0.16406 0.000001000.00000 14 A9 0.15867 -0.16331 0.000001000.00000 15 A10 -0.00036 -0.00037 -0.000001000.00000 16 A11 0.00063 0.00066 0.000001000.00000 17 D1 -0.53324 0.54430 0.000001000.00000 18 D2 -0.00156 -0.02264 -0.000001000.00000 19 D3 -0.00078 -0.01132 0.000001000.00000 20 D4 0.00078 0.01132 0.000001000.00000 21 D5 0.00156 0.02292 0.000001000.00000 22 D6 0.00078 0.01146 -0.000001000.00000 23 D7 -0.00078 -0.01146 0.000001000.00000 RFO step: Lambda0=5.280533017D-06 Lambda=-6.96549777D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00928170 RMS(Int)= 0.00002559 Iteration 2 RMS(Cart)= 0.00001353 RMS(Int)= 0.00002084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03669 0.00060 0.00000 0.00188 0.00188 2.03857 R2 2.03669 0.00060 0.00000 0.00188 0.00188 2.03857 R3 2.03648 0.00072 0.00000 0.00227 0.00227 2.03875 R4 4.88888 -0.00150 0.00000 -0.01303 -0.01303 4.87586 R5 4.55894 -0.00097 0.00000 -0.04678 -0.04678 4.51216 A1 2.07617 -0.00004 0.00000 -0.00197 -0.00203 2.07414 A2 2.07409 0.00005 0.00000 -0.00214 -0.00219 2.07190 A3 1.46463 0.00001 0.00000 -0.00595 -0.00595 1.45868 A4 1.67720 -0.00001 0.00000 0.00597 0.00597 1.68318 A5 2.07409 0.00005 0.00000 -0.00214 -0.00219 2.07190 A6 1.46463 0.00001 0.00000 -0.00595 -0.00595 1.45868 A7 1.67720 -0.00001 0.00000 0.00597 0.00597 1.68318 A8 1.46241 0.00012 0.00000 -0.00529 -0.00530 1.45711 A9 1.67871 -0.00012 0.00000 0.00525 0.00525 1.68396 A10 3.14183 0.00000 0.00000 0.00002 0.00002 3.14185 A11 3.14118 -0.00000 0.00000 -0.00004 -0.00004 3.14114 D1 2.77637 0.00015 0.00000 -0.01904 -0.01902 2.75736 D2 2.09554 -0.00005 0.00000 0.00018 0.00018 2.09573 D3 -2.09382 -0.00002 0.00000 0.00009 0.00009 -2.09373 D4 2.09382 0.00002 0.00000 -0.00009 -0.00009 2.09373 D5 -2.09563 0.00005 0.00000 -0.00020 -0.00020 -2.09583 D6 2.09378 0.00002 0.00000 -0.00010 -0.00010 2.09368 D7 -2.09378 -0.00002 0.00000 0.00010 0.00010 -2.09368 Item Value Threshold Converged? Maximum Force 0.001497 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.035236 0.001800 NO RMS Displacement 0.009281 0.001200 NO Predicted change in Energy=-3.224959D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000378 1.072184 -0.974336 2 1 0 0.928349 -0.536419 -0.974336 3 1 0 -0.927955 -0.535755 -0.975373 4 6 0 0.000377 0.000218 -0.853420 5 17 0 -0.000532 -0.000308 -3.433611 6 35 0 0.000140 0.000080 1.534314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.857454 0.000000 3 H 1.856305 1.856305 0.000000 4 C 1.078764 1.078764 1.078861 0.000000 5 Cl 2.682960 2.682959 2.681372 2.580192 0.000000 6 Br 2.728136 2.728136 2.728920 2.387733 4.967925 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 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 1 0 -0.765813 0.928733 -0.535905 2 1 0 -0.765813 -0.928721 -0.535925 3 1 0 -0.767092 -0.000011 1.071360 4 6 0 -0.644977 0.000000 -0.000568 5 17 0 -3.225169 -0.000000 0.000094 6 35 0 1.742756 -0.000000 0.000065 --------------------------------------------------------------------- Rotational constants (GHZ): 145.4634105 0.8281460 0.8281421 Standard basis: LANL2DZ (5D, 7F) There are 31 symmetry adapted cartesian basis functions of A symmetry. There are 31 symmetry adapted basis functions of A symmetry. 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 41.0417295963 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 782. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 2.05D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gts.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000025 -0.000002 0.000000 Ang= -0.00 deg. ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=986271. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.0980547248 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.3689 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 782. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 1 0.000099882 -0.000209129 -0.000091330 2 1 -0.000131148 0.000191050 -0.000091332 3 1 0.000208798 0.000120548 -0.000014431 4 6 -0.000183313 -0.000105820 -0.000756984 5 17 0.000014444 0.000008346 0.000006454 6 35 -0.000008664 -0.000004995 0.000947621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947621 RMS 0.000307197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000947622 RMS 0.000215032 Search for a saddle point. Step number 6 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00009 0.04926 0.05250 0.05420 0.06110 Eigenvalues --- 0.06831 0.06881 0.16000 0.16002 0.35642 Eigenvalues --- 0.35642 0.357871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 R5 R4 A3 A6 1 0.62325 0.45792 -0.41405 0.19127 0.19127 A7 A4 A9 A8 A5 1 -0.19079 -0.19079 -0.18503 0.18408 0.07802 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00577 0.00243 0.00033 0.00009 2 R2 0.00577 0.00243 -0.00019 0.04926 3 R3 0.00547 0.00169 0.00000 0.05250 4 R4 0.57556 -0.41405 0.00009 0.05420 5 R5 -0.47339 0.45792 0.00086 0.06110 6 A1 -0.06309 0.06053 0.00003 0.06831 7 A2 -0.05999 0.07802 -0.00002 0.06881 8 A3 -0.16049 0.19127 0.00000 0.16000 9 A4 0.16006 -0.19079 0.00009 0.16002 10 A5 -0.05999 0.07802 0.00000 0.35642 11 A6 -0.16049 0.19127 -0.00000 0.35642 12 A7 0.16006 -0.19079 -0.00039 0.35787 13 A8 -0.15800 0.18408 0.000001000.00000 14 A9 0.15887 -0.18503 0.000001000.00000 15 A10 -0.00043 0.00048 -0.000001000.00000 16 A11 0.00075 -0.00082 -0.000001000.00000 17 D1 -0.52952 0.62325 0.000001000.00000 18 D2 -0.00198 -0.01267 0.000001000.00000 19 D3 -0.00099 -0.00633 0.000001000.00000 20 D4 0.00099 0.00633 0.000001000.00000 21 D5 0.00200 0.01265 0.000001000.00000 22 D6 0.00100 0.00633 0.000001000.00000 23 D7 -0.00100 -0.00633 -0.000001000.00000 RFO step: Lambda0=3.834548469D-04 Lambda=-1.36138087D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00300801 RMS(Int)= 0.00001372 Iteration 2 RMS(Cart)= 0.00000706 RMS(Int)= 0.00001175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03857 -0.00020 0.00000 -0.00044 -0.00044 2.03813 R2 2.03857 -0.00020 0.00000 -0.00044 -0.00044 2.03813 R3 2.03875 -0.00024 0.00000 -0.00051 -0.00051 2.03824 R4 4.87586 -0.00001 0.00000 0.00791 0.00791 4.88376 R5 4.51216 0.00095 0.00000 0.00618 0.00618 4.51834 A1 2.07414 -0.00006 0.00000 -0.00234 -0.00237 2.07177 A2 2.07190 0.00001 0.00000 -0.00133 -0.00136 2.07054 A3 1.45868 -0.00005 0.00000 -0.00453 -0.00453 1.45414 A4 1.68318 0.00005 0.00000 0.00446 0.00446 1.68764 A5 2.07190 0.00001 0.00000 -0.00133 -0.00136 2.07054 A6 1.45868 -0.00005 0.00000 -0.00453 -0.00453 1.45414 A7 1.68318 0.00005 0.00000 0.00446 0.00446 1.68764 A8 1.45711 0.00002 0.00000 -0.00402 -0.00402 1.45308 A9 1.68396 -0.00001 0.00000 0.00416 0.00417 1.68813 A10 3.14185 -0.00001 0.00000 -0.00007 -0.00007 3.14178 A11 3.14114 0.00001 0.00000 0.00012 0.00012 3.14126 D1 2.75736 -0.00011 0.00000 -0.01460 -0.01459 2.74277 D2 2.09573 -0.00004 0.00000 -0.00063 -0.00063 2.09510 D3 -2.09373 -0.00002 0.00000 -0.00031 -0.00031 -2.09404 D4 2.09373 0.00002 0.00000 0.00031 0.00031 2.09404 D5 -2.09583 0.00004 0.00000 0.00065 0.00065 -2.09518 D6 2.09368 0.00002 0.00000 0.00033 0.00033 2.09401 D7 -2.09368 -0.00002 0.00000 -0.00033 -0.00033 -2.09401 Item Value Threshold Converged? Maximum Force 0.000948 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.010859 0.001800 NO RMS Displacement 0.003009 0.001200 NO Predicted change in Energy=-1.847829D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000170 1.071321 -0.976637 2 1 0 0.927707 -0.535808 -0.976637 3 1 0 -0.927416 -0.535444 -0.977285 4 6 0 0.000240 0.000139 -0.850944 5 17 0 -0.000448 -0.000259 -3.435318 6 35 0 0.000087 0.000050 1.540060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.855753 0.000000 3 H 1.855123 1.855123 0.000000 4 C 1.078532 1.078532 1.078590 0.000000 5 Cl 2.682051 2.682050 2.680974 2.584375 0.000000 6 Br 2.735213 2.735213 2.735698 2.391004 4.975379 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 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 1 0 -0.771090 0.927883 -0.535650 2 1 0 -0.771090 -0.927869 -0.535674 3 1 0 -0.771928 -0.000014 1.070739 4 6 0 -0.645460 0.000000 -0.000411 5 17 0 -3.229834 -0.000000 0.000076 6 35 0 1.745544 -0.000000 0.000050 --------------------------------------------------------------------- Rotational constants (GHZ): 145.6760273 0.8256538 0.8256517 Standard basis: LANL2DZ (5D, 7F) There are 31 symmetry adapted cartesian basis functions of A symmetry. There are 31 symmetry adapted basis functions of A symmetry. 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 41.0006159331 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 782. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 2.04D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gts.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000002 0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=986271. 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) = -68.0980552552 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.3689 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 782. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 1 0.000053350 0.000110281 0.000252503 2 1 0.000122188 -0.000008942 0.000252508 3 1 -0.000076646 -0.000044252 0.000300310 4 6 -0.000105175 -0.000060719 -0.000913363 5 17 0.000011116 0.000006422 0.000058739 6 35 -0.000004833 -0.000002790 0.000049303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913363 RMS 0.000248396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319961 RMS 0.000093035 Search for a saddle point. Step number 7 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00176 0.04982 0.05233 0.05454 0.06801 Eigenvalues --- 0.06843 0.06875 0.16000 0.16005 0.35642 Eigenvalues --- 0.35644 0.358871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 R5 R4 A3 A6 1 0.58066 0.49181 -0.47117 0.18241 0.18240 A7 A4 A9 A8 A1 1 -0.17872 -0.17871 -0.16681 0.15941 0.08377 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00676 -0.00481 0.00035 -0.00176 2 R2 0.00676 -0.00481 0.00002 0.04982 3 R3 0.00657 -0.00221 -0.00000 0.05233 4 R4 0.57653 -0.47117 0.00012 0.05454 5 R5 -0.49313 0.49181 -0.00012 0.06801 6 A1 -0.06295 0.08377 -0.00015 0.06843 7 A2 -0.06138 0.06201 -0.00007 0.06875 8 A3 -0.15675 0.18241 0.00000 0.16000 9 A4 0.15642 -0.17871 0.00007 0.16005 10 A5 -0.06138 0.06201 0.00000 0.35642 11 A6 -0.15675 0.18240 -0.00003 0.35644 12 A7 0.15642 -0.17872 0.00013 0.35887 13 A8 -0.15503 0.15941 -0.000001000.00000 14 A9 0.15568 -0.16681 0.000001000.00000 15 A10 -0.00033 0.00370 -0.000001000.00000 16 A11 0.00057 -0.00644 0.000001000.00000 17 D1 -0.51620 0.58066 0.000001000.00000 18 D2 -0.00098 0.01194 0.000001000.00000 19 D3 -0.00049 0.00597 0.000001000.00000 20 D4 0.00049 -0.00597 -0.000001000.00000 21 D5 0.00101 -0.01332 0.000001000.00000 22 D6 0.00050 -0.00666 -0.000001000.00000 23 D7 -0.00050 0.00666 0.000001000.00000 RFO step: Lambda0=6.546359192D-05 Lambda=-9.49566288D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01609949 RMS(Int)= 0.00077045 Iteration 2 RMS(Cart)= 0.00039852 RMS(Int)= 0.00065685 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00065685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03813 0.00008 0.00000 0.00109 0.00109 2.03922 R2 2.03813 0.00008 0.00000 0.00109 0.00109 2.03922 R3 2.03824 0.00005 0.00000 0.00052 0.00052 2.03876 R4 4.88376 -0.00006 0.00000 0.09100 0.09100 4.97476 R5 4.51834 0.00005 0.00000 -0.09458 -0.09458 4.42376 A1 2.07177 -0.00000 0.00000 -0.01631 -0.01815 2.05362 A2 2.07054 0.00006 0.00000 -0.01114 -0.01281 2.05773 A3 1.45414 0.00008 0.00000 -0.03403 -0.03411 1.42003 A4 1.68764 -0.00009 0.00000 0.03324 0.03333 1.72097 A5 2.07054 0.00006 0.00000 -0.01114 -0.01281 2.05773 A6 1.45414 0.00008 0.00000 -0.03402 -0.03411 1.42003 A7 1.68764 -0.00009 0.00000 0.03324 0.03333 1.72097 A8 1.45308 0.00014 0.00000 -0.02931 -0.02939 1.42370 A9 1.68813 -0.00013 0.00000 0.03088 0.03095 1.71908 A10 3.14178 -0.00001 0.00000 -0.00079 -0.00078 3.14100 A11 3.14126 0.00001 0.00000 0.00137 0.00136 3.14262 D1 2.74277 0.00032 0.00000 -0.10801 -0.10705 2.63571 D2 2.09510 -0.00004 0.00000 -0.00293 -0.00292 2.09217 D3 -2.09404 -0.00002 0.00000 -0.00147 -0.00146 -2.09551 D4 2.09404 0.00002 0.00000 0.00147 0.00146 2.09551 D5 -2.09518 0.00004 0.00000 0.00323 0.00331 -2.09187 D6 2.09401 0.00002 0.00000 0.00161 0.00166 2.09566 D7 -2.09401 -0.00002 0.00000 -0.00161 -0.00166 -2.09566 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.063859 0.001800 NO RMS Displacement 0.016168 0.001200 NO Predicted change in Energy= 3.268300D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000561 1.066505 -0.978842 2 1 0 0.923901 -0.532768 -0.978842 3 1 0 -0.924859 -0.533968 -0.976050 4 6 0 -0.000725 -0.000419 -0.817151 5 17 0 0.000916 0.000530 -3.449679 6 35 0 0.000205 0.000120 1.523802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.846681 0.000000 3 H 1.848763 1.848763 0.000000 4 C 1.079107 1.079107 1.078864 0.000000 5 Cl 2.690973 2.690975 2.694733 2.632528 0.000000 6 Br 2.720369 2.720370 2.718502 2.340954 4.973481 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 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 1 0 -0.763380 0.533283 0.923338 2 1 0 -0.763380 0.533278 -0.923344 3 1 0 -0.760345 -1.068392 0.000001 4 6 0 -0.601608 -0.001270 -0.000001 5 17 0 -3.234136 0.000227 0.000000 6 35 0 1.739345 0.000160 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8227597 0.8275822 0.8275752 Standard basis: LANL2DZ (5D, 7F) There are 31 symmetry adapted cartesian basis functions of A symmetry. There are 31 symmetry adapted basis functions of A symmetry. 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 41.0506453684 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 782. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 2.02D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gts.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.707112 -0.707101 -0.000010 -0.000010 Ang= -90.00 deg. ExpMin= 1.15D-01 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=986271. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -68.0980253457 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.3686 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 782. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 1 -0.000188863 0.000270163 0.000340777 2 1 0.000139485 -0.000298599 0.000340820 3 1 -0.000315619 -0.000182211 0.000161180 4 6 0.000357451 0.000206339 -0.000190513 5 17 -0.000015943 -0.000009221 -0.000771959 6 35 0.000023489 0.000013529 0.000119695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771959 RMS 0.000281496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000771945 RMS 0.000217521 Search for a saddle point. Step number 8 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00193 0.04890 0.05085 0.05539 0.06714 Eigenvalues --- 0.06785 0.06800 0.15994 0.16000 0.35642 Eigenvalues --- 0.35644 0.358811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D1 R5 A3 A6 1 0.54613 -0.53520 -0.47886 -0.17208 -0.17207 A7 A4 A9 A8 A1 1 0.16826 0.16826 0.16060 -0.15300 -0.09032 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00952 0.00745 0.00004 -0.00193 2 R2 0.00951 0.00745 -0.00046 0.04890 3 R3 0.01092 0.00666 -0.00000 0.05085 4 R4 0.64537 0.54613 0.00078 0.05539 5 R5 -0.45983 -0.47886 -0.00001 0.06714 6 A1 -0.06546 -0.09032 -0.00015 0.06785 7 A2 -0.07809 -0.07905 -0.00011 0.06800 8 A3 -0.14406 -0.17208 0.00016 0.15994 9 A4 0.14589 0.16826 0.00000 0.16000 10 A5 -0.07809 -0.07905 -0.00000 0.35642 11 A6 -0.14405 -0.17207 0.00007 0.35644 12 A7 0.14589 0.16826 0.00046 0.35881 13 A8 -0.15540 -0.15300 0.000001000.00000 14 A9 0.15175 0.16060 -0.000001000.00000 15 A10 0.00183 -0.00382 -0.000001000.00000 16 A11 -0.00317 0.00668 -0.000001000.00000 17 D1 -0.47312 -0.53520 0.000001000.00000 18 D2 0.00721 -0.00405 0.000001000.00000 19 D3 0.00360 -0.00203 -0.000001000.00000 20 D4 -0.00360 0.00203 -0.000001000.00000 21 D5 -0.00786 0.00640 0.000001000.00000 22 D6 -0.00393 0.00320 -0.000001000.00000 23 D7 0.00393 -0.00320 0.000001000.00000 RFO step: Lambda0=7.414284859D-07 Lambda=-1.64013920D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00323919 RMS(Int)= 0.00001978 Iteration 2 RMS(Cart)= 0.00001058 RMS(Int)= 0.00001663 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03922 0.00022 0.00000 0.00036 0.00036 2.03958 R2 2.03922 0.00022 0.00000 0.00036 0.00036 2.03958 R3 2.03876 0.00034 0.00000 0.00072 0.00072 2.03948 R4 4.97476 0.00077 0.00000 0.00317 0.00317 4.97793 R5 4.42376 0.00012 0.00000 0.01251 0.01251 4.43628 A1 2.05362 0.00013 0.00000 0.00441 0.00436 2.05798 A2 2.05773 0.00002 0.00000 0.00176 0.00172 2.05945 A3 1.42003 0.00016 0.00000 0.00568 0.00568 1.42571 A4 1.72097 -0.00016 0.00000 -0.00563 -0.00563 1.71534 A5 2.05773 0.00002 0.00000 0.00176 0.00172 2.05945 A6 1.42003 0.00016 0.00000 0.00568 0.00567 1.42571 A7 1.72097 -0.00016 0.00000 -0.00563 -0.00563 1.71534 A8 1.42370 0.00002 0.00000 0.00452 0.00452 1.42822 A9 1.71908 -0.00002 0.00000 -0.00462 -0.00462 1.71446 A10 3.14100 -0.00000 0.00000 0.00005 0.00005 3.14105 A11 3.14262 0.00001 0.00000 -0.00008 -0.00008 3.14254 D1 2.63571 0.00038 0.00000 0.01753 0.01756 2.65327 D2 2.09217 0.00006 0.00000 0.00163 0.00163 2.09380 D3 -2.09551 0.00003 0.00000 0.00081 0.00081 -2.09469 D4 2.09551 -0.00003 0.00000 -0.00081 -0.00081 2.09469 D5 -2.09187 -0.00005 0.00000 -0.00166 -0.00166 -2.09353 D6 2.09566 -0.00003 0.00000 -0.00083 -0.00083 2.09483 D7 -2.09566 0.00003 0.00000 0.00083 0.00083 -2.09483 Item Value Threshold Converged? Maximum Force 0.000772 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.010028 0.001800 NO RMS Displacement 0.003238 0.001200 NO Predicted change in Energy=-7.837226D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000065 1.067739 -0.976512 2 1 0 0.924657 -0.533926 -0.976512 3 1 0 -0.925554 -0.534369 -0.974767 4 6 0 -0.000462 -0.000267 -0.820781 5 17 0 0.000882 0.000510 -3.454985 6 35 0 0.000541 0.000313 1.526795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.849443 0.000000 3 H 1.850211 1.850211 0.000000 4 C 1.079300 1.079300 1.079246 0.000000 5 Cl 2.698483 2.698483 2.701085 2.634205 0.000000 6 Br 2.721387 2.721387 2.720542 2.347576 4.981780 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 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 1 0 -0.760980 0.533204 0.924716 2 1 0 -0.760980 0.533187 -0.924727 3 1 0 -0.759140 -1.069355 0.000009 4 6 0 -0.605217 -0.001141 -0.000000 5 17 0 -3.239421 0.000254 0.000000 6 35 0 1.742359 0.000157 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.5234125 0.8247874 0.8247848 Standard basis: LANL2DZ (5D, 7F) There are 31 symmetry adapted cartesian basis functions of A symmetry. There are 31 symmetry adapted basis functions of A symmetry. 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 40.9938991544 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 782. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 2.03D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000000 0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=986271. 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) = -68.0980346742 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.3688 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 782. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 1 -0.000067242 0.000012942 0.000102682 2 1 -0.000022421 -0.000064696 0.000102681 3 1 -0.000026078 -0.000015052 0.000018892 4 6 0.000120411 0.000069512 -0.000004656 5 17 -0.000011993 -0.000006930 -0.000187847 6 35 0.000007324 0.000004224 -0.000031751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187847 RMS 0.000069777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187839 RMS 0.000051011 Search for a saddle point. Step number 9 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00158 0.04248 0.05111 0.05188 0.06688 Eigenvalues --- 0.06733 0.06810 0.15953 0.16000 0.35641 Eigenvalues --- 0.35642 0.358541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 R4 R5 A3 A6 1 0.56189 -0.51226 0.46950 0.18352 0.18351 A7 A4 A9 A8 A1 1 -0.17730 -0.17730 -0.16191 0.14951 0.10383 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00782 -0.00909 -0.00003 0.00158 2 R2 0.00781 -0.00909 0.00021 0.04248 3 R3 0.00810 -0.00610 -0.00000 0.05111 4 R4 0.60146 -0.51226 0.00006 0.05188 5 R5 -0.47433 0.46950 -0.00006 0.06688 6 A1 -0.07221 0.10383 -0.00001 0.06733 7 A2 -0.07654 0.07288 0.00000 0.06810 8 A3 -0.15297 0.18352 0.00008 0.15953 9 A4 0.15454 -0.17730 -0.00000 0.16000 10 A5 -0.07654 0.07288 0.00002 0.35641 11 A6 -0.15297 0.18351 -0.00000 0.35642 12 A7 0.15454 -0.17730 0.00002 0.35854 13 A8 -0.16030 0.14951 0.000001000.00000 14 A9 0.15716 -0.16191 -0.000001000.00000 15 A10 0.00157 0.00622 0.000001000.00000 16 A11 -0.00273 -0.01086 0.000001000.00000 17 D1 -0.50115 0.56189 -0.000001000.00000 18 D2 0.00215 0.01534 0.000001000.00000 19 D3 0.00107 0.00767 0.000001000.00000 20 D4 -0.00107 -0.00767 0.000001000.00000 21 D5 -0.00265 -0.01882 0.000001000.00000 22 D6 -0.00132 -0.00941 0.000001000.00000 23 D7 0.00132 0.00941 0.000001000.00000 RFO step: Lambda0=1.576776037D-03 Lambda=-1.21729216D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00096383 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03958 -0.00000 0.00000 -0.00009 -0.00009 2.03949 R2 2.03958 -0.00000 0.00000 -0.00009 -0.00009 2.03949 R3 2.03948 0.00003 0.00000 0.00002 0.00002 2.03950 R4 4.97793 0.00019 0.00000 0.00140 0.00140 4.97933 R5 4.43628 -0.00003 0.00000 0.00238 0.00238 4.43866 A1 2.05798 0.00004 0.00000 0.00157 0.00157 2.05955 A2 2.05945 -0.00000 0.00000 0.00033 0.00033 2.05978 A3 1.42571 0.00005 0.00000 0.00181 0.00181 1.42751 A4 1.71534 -0.00005 0.00000 -0.00169 -0.00169 1.71365 A5 2.05945 -0.00000 0.00000 0.00033 0.00033 2.05978 A6 1.42571 0.00005 0.00000 0.00181 0.00181 1.42751 A7 1.71534 -0.00005 0.00000 -0.00169 -0.00169 1.71365 A8 1.42822 -0.00003 0.00000 0.00103 0.00103 1.42924 A9 1.71446 0.00002 0.00000 -0.00126 -0.00126 1.71320 A10 3.14105 0.00000 0.00000 0.00012 0.00012 3.14117 A11 3.14254 -0.00001 0.00000 -0.00020 -0.00020 3.14234 D1 2.65327 0.00009 0.00000 0.00523 0.00523 2.65850 D2 2.09380 0.00002 0.00000 0.00072 0.00072 2.09452 D3 -2.09469 0.00001 0.00000 0.00036 0.00036 -2.09433 D4 2.09469 -0.00001 0.00000 -0.00036 -0.00036 2.09433 D5 -2.09353 -0.00002 0.00000 -0.00079 -0.00079 -2.09431 D6 2.09483 -0.00001 0.00000 -0.00039 -0.00039 2.09444 D7 -2.09483 0.00001 0.00000 0.00039 0.00039 -2.09444 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.003130 0.001800 NO RMS Displacement 0.000964 0.001200 YES Predicted change in Energy=-4.553139D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000291 1.068066 -0.975574 2 1 0 0.924827 -0.534284 -0.975574 3 1 0 -0.925537 -0.534359 -0.974418 4 6 0 -0.000279 -0.000161 -0.821695 5 17 0 0.000707 0.000408 -3.456642 6 35 0 0.000573 0.000331 1.527141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.850234 0.000000 3 H 1.850364 1.850364 0.000000 4 C 1.079253 1.079253 1.079256 0.000000 5 Cl 2.701035 2.701035 2.702839 2.634947 0.000000 6 Br 2.720963 2.720963 2.720546 2.348836 4.983782 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 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 1 0 -0.759701 0.533193 0.925130 2 1 0 -0.759700 0.533236 -0.925105 3 1 0 -0.758523 -1.069284 -0.000025 4 6 0 -0.605814 -0.000886 -0.000000 5 17 0 -3.240761 0.000217 0.000000 6 35 0 1.743021 0.000128 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.4658035 0.8241274 0.8241270 Standard basis: LANL2DZ (5D, 7F) There are 31 symmetry adapted cartesian basis functions of A symmetry. There are 31 symmetry adapted basis functions of A symmetry. 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 40.9813524644 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 782. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 2.03D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gts.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000016 -0.000000 0.000002 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=986271. 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) = -68.0980351481 A.U. after 8 cycles NFock= 8 Conv=0.15D-08 -V/T= 2.3688 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 782. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 1 -0.000010345 0.000004973 -0.000007267 2 1 -0.000000871 -0.000011444 -0.000007277 3 1 -0.000004513 -0.000002606 -0.000048553 4 6 0.000022075 0.000012738 0.000100844 5 17 -0.000008050 -0.000004648 -0.000023597 6 35 0.000001705 0.000000987 -0.000014150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100844 RMS 0.000028304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039179 RMS 0.000013696 Search for a saddle point. Step number 10 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00044 0.03899 0.05118 0.05170 0.06712 Eigenvalues --- 0.06742 0.06815 0.15827 0.16000 0.35635 Eigenvalues --- 0.35642 0.358321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R4 D1 R5 A3 A6 1 0.55188 -0.53615 -0.47244 -0.18407 -0.18406 A4 A7 A9 A8 A1 1 0.17139 0.17138 0.14893 -0.12358 -0.10088 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00793 0.00742 0.00004 0.00044 2 R2 0.00792 0.00742 0.00001 0.03899 3 R3 0.00790 0.00389 -0.00000 0.05118 4 R4 0.58943 0.55188 -0.00001 0.05170 5 R5 -0.47544 -0.47244 0.00000 0.06712 6 A1 -0.07490 -0.10088 -0.00001 0.06742 7 A2 -0.07574 -0.06717 0.00001 0.06815 8 A3 -0.15608 -0.18407 0.00005 0.15827 9 A4 0.15729 0.17139 -0.00000 0.16000 10 A5 -0.07574 -0.06717 0.00000 0.35635 11 A6 -0.15607 -0.18406 -0.00000 0.35642 12 A7 0.15729 0.17138 0.00001 0.35832 13 A8 -0.16108 -0.12358 0.000001000.00000 14 A9 0.15866 0.14893 0.000001000.00000 15 A10 0.00121 -0.01268 0.000001000.00000 16 A11 -0.00211 0.02219 0.000001000.00000 17 D1 -0.50983 -0.53615 0.000001000.00000 18 D2 0.00006 -0.01299 -0.000001000.00000 19 D3 0.00003 -0.00650 -0.000001000.00000 20 D4 -0.00003 0.00649 0.000001000.00000 21 D5 -0.00042 0.01958 -0.000001000.00000 22 D6 -0.00021 0.00979 -0.000001000.00000 23 D7 0.00021 -0.00979 0.000001000.00000 RFO step: Lambda0=4.407337288D-04 Lambda=-2.30053745D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014817 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03949 0.00001 0.00000 0.00001 0.00001 2.03950 R2 2.03949 0.00001 0.00000 0.00001 0.00001 2.03950 R3 2.03950 0.00001 0.00000 0.00003 0.00003 2.03953 R4 4.97933 0.00002 0.00000 -0.00014 -0.00014 4.97919 R5 4.43866 -0.00001 0.00000 0.00031 0.00031 4.43896 A1 2.05955 0.00001 0.00000 0.00020 0.00020 2.05975 A2 2.05978 -0.00001 0.00000 -0.00004 -0.00004 2.05973 A3 1.42751 0.00001 0.00000 0.00022 0.00022 1.42773 A4 1.71365 -0.00000 0.00000 -0.00012 -0.00012 1.71353 A5 2.05978 -0.00001 0.00000 -0.00004 -0.00004 2.05973 A6 1.42751 0.00001 0.00000 0.00022 0.00022 1.42773 A7 1.71365 -0.00000 0.00000 -0.00012 -0.00012 1.71353 A8 1.42924 -0.00004 0.00000 -0.00020 -0.00020 1.42904 A9 1.71320 0.00003 0.00000 0.00001 0.00001 1.71321 A10 3.14117 0.00001 0.00000 0.00010 0.00010 3.14126 A11 3.14234 -0.00001 0.00000 -0.00017 -0.00017 3.14217 D1 2.65850 -0.00002 0.00000 0.00029 0.00029 2.65879 D2 2.09452 0.00000 0.00000 0.00010 0.00010 2.09462 D3 -2.09433 0.00000 0.00000 0.00005 0.00005 -2.09428 D4 2.09433 -0.00000 0.00000 -0.00005 -0.00005 2.09428 D5 -2.09431 -0.00001 0.00000 -0.00015 -0.00015 -2.09446 D6 2.09444 -0.00000 0.00000 -0.00007 -0.00007 2.09436 D7 -2.09444 0.00000 0.00000 0.00007 0.00007 -2.09436 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000339 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy= 6.823423D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0793 1.0851 1.0808 -DE/DX = 0.0 ! ! R2 R(2,4) 1.0793 1.0851 1.0808 -DE/DX = 0.0 ! ! R3 R(3,4) 1.0793 1.0851 1.0808 -DE/DX = 0.0 ! ! R4 R(4,5) 2.6349 1.9674 2.7347 -DE/DX = 0.0 ! ! R5 R(4,6) 2.3488 3.199 2.2728 -DE/DX = 0.0 ! ! A1 A(1,4,2) 118.0035 112.6053 116.4212 -DE/DX = 0.0 ! ! A2 A(1,4,3) 118.0165 112.6053 116.4212 -DE/DX = 0.0 ! ! A3 A(1,4,5) 81.7905 106.1189 78.9571 -DE/DX = 0.0 ! ! A4 A(1,4,6) 98.1851 73.8811 101.0429 -DE/DX = 0.0 ! ! A5 A(2,4,3) 118.0165 112.6053 116.4212 -DE/DX = 0.0 ! ! A6 A(2,4,5) 81.7905 106.1189 78.9571 -DE/DX = 0.0 ! ! A7 A(2,4,6) 98.1851 73.8811 101.0429 -DE/DX = 0.0 ! ! A8 A(3,4,5) 81.8896 106.1189 78.9571 -DE/DX = 0.0 ! ! A9 A(3,4,6) 98.1591 73.8811 101.0429 -DE/DX = 0.0 ! ! A10 L(5,4,6,1,-1) 179.9756 180.0 180.0 -DE/DX = 0.0 ! ! A11 L(5,4,6,1,-2) 180.0426 180.0 180.0 -DE/DX = 0.0 ! ! D1 D(1,4,3,2) 152.3206 -128.6367 143.2921 -DE/DX = 0.0 ! ! D2 D(1,4,5,2) 120.0074 120.0 120.0 -DE/DX = 0.0 ! ! D3 D(1,4,5,3) -119.9963 -120.0 -120.0 -DE/DX = 0.0 ! ! D4 D(2,4,5,3) 119.9963 120.0 120.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,2) -119.9953 -120.0 -120.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,3) 120.0024 120.0 120.0 -DE/DX = 0.0 ! ! D7 D(2,4,6,3) -120.0024 -120.0 -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000291 1.068066 -0.975574 2 1 0 0.924827 -0.534284 -0.975574 3 1 0 -0.925537 -0.534359 -0.974418 4 6 0 -0.000279 -0.000161 -0.821695 5 17 0 0.000707 0.000408 -3.456642 6 35 0 0.000573 0.000331 1.527141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.850234 0.000000 3 H 1.850364 1.850364 0.000000 4 C 1.079253 1.079253 1.079256 0.000000 5 Cl 2.701035 2.701035 2.702839 2.634947 0.000000 6 Br 2.720963 2.720963 2.720546 2.348836 4.983782 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 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 1 0 -0.759701 0.533193 0.925130 2 1 0 -0.759700 0.533236 -0.925105 3 1 0 -0.758523 -1.069284 -0.000025 4 6 0 -0.605814 -0.000886 -0.000000 5 17 0 -3.240761 0.000217 0.000000 6 35 0 1.743021 0.000128 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.4658035 0.8241274 0.8241270 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.08726 -0.57975 -0.51979 -0.48860 -0.28859 Alpha occ. eigenvalues -- -0.28856 -0.16205 -0.10287 -0.10287 -0.05346 Alpha occ. eigenvalues -- -0.05138 -0.05138 Alpha virt. eigenvalues -- 0.11697 0.28014 0.34283 0.34287 0.42832 Alpha virt. eigenvalues -- 0.42833 0.57000 0.69587 0.69588 0.72501 Alpha virt. eigenvalues -- 0.92828 0.93820 0.93821 1.07646 1.18536 Alpha virt. eigenvalues -- 1.28592 1.28592 5.81521 18.54410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.432885 -0.016130 -0.016136 0.369779 -0.006776 -0.029697 2 H -0.016130 0.432885 -0.016136 0.369779 -0.006776 -0.029697 3 H -0.016136 -0.016136 0.433084 0.369744 -0.006785 -0.029712 4 C 0.369779 0.369779 0.369744 5.333202 0.082260 0.101670 5 Cl -0.006776 -0.006776 -0.006785 0.082260 7.636521 0.002998 6 Br -0.029697 -0.029697 -0.029712 0.101670 0.002998 7.454652 Mulliken charges: 1 1 H 0.266076 2 H 0.266076 3 H 0.265941 4 C -0.626436 5 Cl -0.701443 6 Br -0.470214 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 C 0.171657 5 Cl -0.701443 6 Br -0.470214 Electronic spatial extent (au): = 481.3379 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8827 Y= -0.0020 Z= 0.0000 Tot= 5.8827 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.4268 YY= -37.1948 ZZ= -37.1950 XY= 0.0007 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.1546 YY= 15.0774 ZZ= 15.0772 XY= 0.0007 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 165.9619 YYY= -1.1648 ZZZ= 0.0001 XYY= 18.1376 XXY= -0.0002 XXZ= 0.0000 XZZ= 18.1359 YZZ= 1.1678 YYZ= -0.0001 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1608.1622 YYYY= -53.2952 ZZZZ= -53.2987 XXXY= 0.0161 XXXZ= 0.0000 YYYX= 0.8775 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= -0.0000 XXYY= -215.4431 XXZZ= -215.4402 YYZZ= -17.7684 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= -0.8694 N-N= 4.098135246444D+01 E-N=-2.352415819114D+02 KE= 4.975087350587D+01 1\1\GINC-COMPUTE-0-5\FTS\RB3LYP\LANL2DZ\C1H3Br1Cl1(1-)\KATHY\29-Aug-20 20\0\\# opt=qst2 freq b3lyp/lanl2dz geom=connectivity\\Title Card Requ ired\\-1,1\H,-0.0002905048,1.068065569,-0.9755741074\H,0.9248266856,-0 .5342843965,-0.9755739073\H,-0.9255369335,-0.5343590149,-0.9744177139\ C,-0.0002788729,-0.0001610072,-0.8216946388\Cl,0.0007066685,0.00040806 38,-3.4566415223\Br,0.0005729567,0.0003307865,1.5271408897\\Version=ES 64L-G16RevA.03\State=1-A\HF=-68.0980351\RMSD=1.539e-09\RMSF=2.830e-05\ Dipole=-0.000692,-0.0003995,2.3144189\Quadrupole=11.209656,11.2095738, -22.4192298,0.0000713,0.0008376,0.0004838\PG=C01 [X(C1H3Br1Cl1)]\\@ ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 1 minutes 27.8 seconds. Elapsed time: 0 days 0 hours 1 minutes 26.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 29 18:37:42 2020. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/LANL2DZ Freq ------------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=6,6=3,11=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; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "gts.chk" ------------------- Title Card Required ------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). H,0,-0.0002905048,1.068065569,-0.9755741074 H,0,0.9248266856,-0.5342843965,-0.9755739073 H,0,-0.9255369335,-0.5343590149,-0.9744177139 C,0,-0.0002788729,-0.0001610072,-0.8216946388 Cl,0,0.0007066685,0.0004080638,-3.4566415223 Br,0,0.0005729567,0.0003307865,1.5271408897 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0793 calculate D2E/DX2 analytically ! ! R2 R(2,4) 1.0793 calculate D2E/DX2 analytically ! ! R3 R(3,4) 1.0793 calculate D2E/DX2 analytically ! ! R4 R(4,5) 2.6349 calculate D2E/DX2 analytically ! ! R5 R(4,6) 2.3488 calculate D2E/DX2 analytically ! ! A1 A(1,4,2) 118.0035 calculate D2E/DX2 analytically ! ! A2 A(1,4,3) 118.0165 calculate D2E/DX2 analytically ! ! A3 A(1,4,5) 81.7905 calculate D2E/DX2 analytically ! ! A4 A(1,4,6) 98.1851 calculate D2E/DX2 analytically ! ! A5 A(2,4,3) 118.0165 calculate D2E/DX2 analytically ! ! A6 A(2,4,5) 81.7905 calculate D2E/DX2 analytically ! ! A7 A(2,4,6) 98.1851 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 81.8896 calculate D2E/DX2 analytically ! ! A9 A(3,4,6) 98.1591 calculate D2E/DX2 analytically ! ! A10 L(5,4,6,1,-1) 179.9756 calculate D2E/DX2 analytically ! ! A11 L(5,4,6,1,-2) 180.0426 calculate D2E/DX2 analytically ! ! D1 D(1,4,3,2) 152.3206 calculate D2E/DX2 analytically ! ! D2 D(1,4,5,2) 120.0074 calculate D2E/DX2 analytically ! ! D3 D(1,4,5,3) -119.9963 calculate D2E/DX2 analytically ! ! D4 D(2,4,5,3) 119.9963 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,2) -119.9953 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,3) 120.0024 calculate D2E/DX2 analytically ! ! D7 D(2,4,6,3) -120.0024 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000291 1.068066 -0.975574 2 1 0 0.924827 -0.534284 -0.975574 3 1 0 -0.925537 -0.534359 -0.974418 4 6 0 -0.000279 -0.000161 -0.821695 5 17 0 0.000707 0.000408 -3.456642 6 35 0 0.000573 0.000331 1.527141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.850234 0.000000 3 H 1.850364 1.850364 0.000000 4 C 1.079253 1.079253 1.079256 0.000000 5 Cl 2.701035 2.701035 2.702839 2.634947 0.000000 6 Br 2.720963 2.720963 2.720546 2.348836 4.983782 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 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 1 0 -0.759701 0.533193 0.925130 2 1 0 -0.759700 0.533237 -0.925105 3 1 0 -0.758523 -1.069284 -0.000025 4 6 0 -0.605814 -0.000886 -0.000000 5 17 0 -3.240761 0.000217 0.000000 6 35 0 1.743021 0.000128 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.4658035 0.8241274 0.8241270 Standard basis: LANL2DZ (5D, 7F) There are 31 symmetry adapted cartesian basis functions of A symmetry. There are 31 symmetry adapted basis functions of A symmetry. 31 basis functions, 61 primitive gaussians, 31 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 40.9813524644 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 782. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 2.03D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gts.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=986271. 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) = -68.0980351481 A.U. after 1 cycles NFock= 1 Conv=0.51D-09 -V/T= 2.3688 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 31 NBasis= 31 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 31 NOA= 12 NOB= 12 NVA= 19 NVB= 19 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 782. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=988255. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 1.09D-15 4.76D-09 XBig12= 2.56D+02 1.52D+01. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.09D-15 4.76D-09 XBig12= 1.98D+01 1.74D+00. 18 vectors produced by pass 2 Test12= 1.09D-15 4.76D-09 XBig12= 1.08D-01 1.40D-01. 18 vectors produced by pass 3 Test12= 1.09D-15 4.76D-09 XBig12= 1.96D-04 4.54D-03. 17 vectors produced by pass 4 Test12= 1.09D-15 4.76D-09 XBig12= 1.60D-07 1.22D-04. 5 vectors produced by pass 5 Test12= 1.09D-15 4.76D-09 XBig12= 5.86D-11 2.34D-06. 1 vectors produced by pass 6 Test12= 1.09D-15 4.76D-09 XBig12= 1.39D-14 4.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 95 with 21 vectors. Isotropic polarizability for W= 0.000000 46.35 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) Virtual (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 -- -10.08726 -0.57975 -0.51979 -0.48860 -0.28859 Alpha occ. eigenvalues -- -0.28856 -0.16205 -0.10287 -0.10287 -0.05346 Alpha occ. eigenvalues -- -0.05138 -0.05138 Alpha virt. eigenvalues -- 0.11697 0.28014 0.34283 0.34287 0.42832 Alpha virt. eigenvalues -- 0.42833 0.57000 0.69587 0.69588 0.72501 Alpha virt. eigenvalues -- 0.92828 0.93820 0.93821 1.07646 1.18536 Alpha virt. eigenvalues -- 1.28592 1.28592 5.81521 18.54410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.432885 -0.016130 -0.016136 0.369779 -0.006776 -0.029697 2 H -0.016130 0.432885 -0.016136 0.369779 -0.006776 -0.029697 3 H -0.016136 -0.016136 0.433084 0.369744 -0.006785 -0.029712 4 C 0.369779 0.369779 0.369744 5.333202 0.082260 0.101670 5 Cl -0.006776 -0.006776 -0.006785 0.082260 7.636521 0.002998 6 Br -0.029697 -0.029697 -0.029712 0.101670 0.002998 7.454652 Mulliken charges: 1 1 H 0.266076 2 H 0.266076 3 H 0.265941 4 C -0.626436 5 Cl -0.701443 6 Br -0.470214 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 C 0.171657 5 Cl -0.701443 6 Br -0.470214 APT charges: 1 1 H -0.021504 2 H -0.021504 3 H -0.021631 4 C 0.951163 5 Cl -0.981607 6 Br -0.904916 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 4 C 0.886523 5 Cl -0.981607 6 Br -0.904916 Electronic spatial extent (au): = 481.3379 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8827 Y= -0.0020 Z= -0.0000 Tot= 5.8827 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.4268 YY= -37.1948 ZZ= -37.1950 XY= 0.0007 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.1546 YY= 15.0774 ZZ= 15.0772 XY= 0.0007 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 165.9619 YYY= -1.1648 ZZZ= 0.0001 XYY= 18.1376 XXY= -0.0002 XXZ= 0.0000 XZZ= 18.1359 YZZ= 1.1678 YYZ= -0.0001 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1608.1622 YYYY= -53.2952 ZZZZ= -53.2987 XXXY= 0.0161 XXXZ= -0.0000 YYYX= 0.8775 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= -0.0000 XXYY= -215.4431 XXZZ= -215.4402 YYZZ= -17.7684 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= -0.8694 N-N= 4.098135246444D+01 E-N=-2.352415819189D+02 KE= 4.975087350711D+01 Exact polarizability: 113.190 -0.001 12.927 -0.000 -0.000 12.926 Approx polarizability: 190.284 -0.004 15.033 -0.000 -0.000 15.031 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 782. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 --- -117.6436 -5.6326 -0.0002 0.0004 0.0006 0.6205 Low frequencies --- 3.9141 148.6596 148.6846 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1269.7500171 10.9075489 10.9061428 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 -- -117.6435 148.6594 148.6846 Red. masses -- 11.4692 3.9608 3.9602 Frc consts -- 0.0935 0.0516 0.0516 IR Inten -- 649.0166 8.7481 8.7439 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 -0.04 -0.07 0.07 0.49 0.00 0.12 0.00 0.50 2 1 0.21 -0.04 0.07 0.07 0.49 -0.00 -0.12 -0.00 0.50 3 1 0.21 0.08 0.00 -0.14 0.50 -0.00 -0.00 0.00 0.49 4 6 0.89 -0.00 -0.00 0.00 0.47 -0.00 0.00 0.00 0.47 5 17 -0.21 0.00 0.00 -0.00 -0.10 0.00 -0.00 -0.00 -0.10 6 35 -0.05 0.00 0.00 -0.00 -0.05 0.00 -0.00 -0.00 -0.05 4 5 6 A A A Frequencies -- 170.5282 836.4766 836.5146 Red. masses -- 37.4682 1.0364 1.0364 Frc consts -- 0.6420 0.4273 0.4273 IR Inten -- 5.3235 1.2201 1.2206 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 -0.02 -0.03 -0.40 -0.08 0.01 -0.70 0.01 -0.07 2 1 0.13 -0.02 0.03 -0.40 -0.08 -0.01 0.70 -0.01 -0.07 3 1 0.13 0.04 0.00 0.81 -0.06 -0.00 -0.00 0.00 -0.09 4 6 0.38 0.00 -0.00 -0.00 0.05 0.00 0.00 -0.00 0.05 5 17 0.80 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 6 35 -0.41 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 7 8 9 A A A Frequencies -- 1040.8091 1418.9624 1419.1186 Red. masses -- 1.0421 1.0950 1.0950 Frc consts -- 0.6651 1.2990 1.2993 IR Inten -- 114.0961 15.6641 15.6796 Atom AN X Y Z X Y Z X Y Z 1 1 0.57 0.04 0.06 -0.10 -0.38 0.14 -0.06 0.58 -0.38 2 1 0.57 0.04 -0.06 0.10 0.38 0.14 -0.06 0.58 0.38 3 1 0.57 -0.07 -0.00 0.00 -0.00 0.80 0.12 -0.08 -0.00 4 6 -0.04 -0.00 -0.00 0.00 0.00 -0.09 0.00 -0.09 -0.00 5 17 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 35 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 11 12 A A A Frequencies -- 3187.5241 3393.8778 3393.9249 Red. masses -- 1.0111 1.1184 1.1184 Frc consts -- 6.0528 7.5899 7.5900 IR Inten -- 0.0094 2.4766 2.4621 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.29 -0.50 -0.05 0.19 0.36 -0.10 0.36 0.60 2 1 0.07 -0.29 0.50 -0.06 0.19 -0.36 0.10 -0.36 0.60 3 1 0.07 0.57 0.00 0.11 0.80 0.00 0.00 0.00 -0.02 4 6 -0.02 -0.00 -0.00 0.00 -0.10 0.00 0.00 -0.00 -0.10 5 17 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 6 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 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 35 and mass 78.91834 Molecular mass: 128.91066 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 12.321932189.881252189.88245 X 1.00000 0.00000 -0.00000 Y -0.00000 1.00000 -0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.02925 0.03955 0.03955 Rotational constants (GHZ): 146.46580 0.82413 0.82413 1 imaginary frequencies ignored. Zero-point vibrational energy 95671.8 (Joules/Mol) 22.86612 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 213.89 213.92 245.35 1203.50 1203.56 (Kelvin) 1497.49 2041.57 2041.80 4586.14 4883.03 4883.10 Zero-point correction= 0.036439 (Hartree/Particle) Thermal correction to Energy= 0.041354 Thermal correction to Enthalpy= 0.042298 Thermal correction to Gibbs Free Energy= 0.006978 Sum of electronic and zero-point Energies= -68.061596 Sum of electronic and thermal Energies= -68.056681 Sum of electronic and thermal Enthalpies= -68.055737 Sum of electronic and thermal Free Energies= -68.091057 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 25.950 13.367 74.338 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.475 Rotational 0.889 2.981 25.583 Vibrational 24.173 7.405 8.280 Vibration 1 0.618 1.904 2.689 Vibration 2 0.618 1.904 2.689 Vibration 3 0.626 1.879 2.430 Q Log10(Q) Ln(Q) Total Bot 0.617148D-03 -3.209611 -7.390402 Total V=0 0.355934D+14 13.551369 31.203180 Vib (Bot) 0.123281D-15 -15.909104 -36.632065 Vib (Bot) 1 0.136451D+01 0.134976 0.310793 Vib (Bot) 2 0.136427D+01 0.134899 0.310617 Vib (Bot) 3 0.118157D+01 0.072459 0.166844 Vib (V=0) 0.711011D+01 0.851876 1.961517 Vib (V=0) 1 0.195323D+01 0.290754 0.669485 Vib (V=0) 2 0.195300D+01 0.290703 0.669369 Vib (V=0) 3 0.178301D+01 0.251153 0.578301 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.575290D+08 7.759887 17.867800 Rotational 0.870173D+05 4.939606 11.373862 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000010345 0.000004973 -0.000007266 2 1 -0.000000871 -0.000011444 -0.000007277 3 1 -0.000004513 -0.000002606 -0.000048553 4 6 0.000022075 0.000012737 0.000100841 5 17 -0.000008050 -0.000004648 -0.000023596 6 35 0.000001705 0.000000988 -0.000014149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100841 RMS 0.000028303 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039179 RMS 0.000013696 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00154 0.02591 0.02611 0.03125 0.03194 Eigenvalues --- 0.04094 0.06895 0.06944 0.07233 0.38620 Eigenvalues --- 0.39287 0.39289 Eigenvectors required to have negative eigenvalues: R4 D1 R5 A6 A3 1 0.57462 -0.52173 -0.47224 -0.16194 -0.16194 A4 A7 A9 A8 A5 1 0.16153 0.16153 0.16143 -0.16060 -0.07795 Angle between quadratic step and forces= 124.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00245489 RMS(Int)= 0.00001314 Iteration 2 RMS(Cart)= 0.00000685 RMS(Int)= 0.00001115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03949 0.00001 0.00000 -0.00019 -0.00019 2.03931 R2 2.03949 0.00001 0.00000 -0.00019 -0.00019 2.03931 R3 2.03950 0.00001 0.00000 -0.00019 -0.00019 2.03931 R4 4.97933 0.00002 0.00000 -0.01500 -0.01500 4.96433 R5 4.43866 -0.00001 0.00000 0.01240 0.01240 4.45105 A1 2.05955 0.00001 0.00000 0.00219 0.00216 2.06171 A2 2.05978 -0.00001 0.00000 0.00192 0.00189 2.06167 A3 1.42751 0.00001 0.00000 0.00471 0.00471 1.43222 A4 1.71365 -0.00000 0.00000 -0.00436 -0.00436 1.70929 A5 2.05978 -0.00001 0.00000 0.00192 0.00189 2.06167 A6 1.42751 0.00001 0.00000 0.00471 0.00471 1.43222 A7 1.71365 -0.00000 0.00000 -0.00436 -0.00436 1.70929 A8 1.42924 -0.00004 0.00000 0.00319 0.00319 1.43244 A9 1.71320 0.00003 0.00000 -0.00389 -0.00388 1.70932 A10 3.14117 0.00001 0.00000 0.00035 0.00035 3.14151 A11 3.14234 -0.00001 0.00000 -0.00061 -0.00061 3.14173 D1 2.65850 -0.00002 0.00000 0.01365 0.01366 2.67216 D2 2.09452 0.00000 0.00000 -0.00007 -0.00007 2.09446 D3 -2.09433 0.00000 0.00000 -0.00004 -0.00003 -2.09436 D4 2.09433 -0.00000 0.00000 0.00004 0.00003 2.09436 D5 -2.09431 -0.00001 0.00000 -0.00011 -0.00011 -2.09442 D6 2.09444 -0.00000 0.00000 -0.00005 -0.00005 2.09438 D7 -2.09444 0.00000 0.00000 0.00005 0.00005 -2.09438 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.008823 0.001800 NO RMS Displacement 0.002454 0.001200 NO Predicted change in Energy= 4.917684D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0792 -DE/DX = 0.0 ! ! R2 R(2,4) 1.0792 -DE/DX = 0.0 ! ! R3 R(3,4) 1.0792 -DE/DX = 0.0 ! ! R4 R(4,5) 2.627 -DE/DX = 0.0 ! ! R5 R(4,6) 2.3554 -DE/DX = 0.0 ! ! A1 A(1,4,2) 118.1273 -DE/DX = 0.0 ! ! A2 A(1,4,3) 118.125 -DE/DX = 0.0 ! ! A3 A(1,4,5) 82.0603 -DE/DX = 0.0 ! ! A4 A(1,4,6) 97.9352 -DE/DX = 0.0 ! ! A5 A(2,4,3) 118.125 -DE/DX = 0.0 ! ! A6 A(2,4,5) 82.0603 -DE/DX = 0.0 ! ! A7 A(2,4,6) 97.9352 -DE/DX = 0.0 ! ! A8 A(3,4,5) 82.0725 -DE/DX = 0.0 ! ! A9 A(3,4,6) 97.9366 -DE/DX = 0.0 ! ! A10 L(5,4,6,1,-1) 179.9955 -DE/DX = 0.0 ! ! A11 L(5,4,6,1,-2) 180.0079 -DE/DX = 0.0 ! ! D1 D(1,4,3,2) 153.1034 -DE/DX = 0.0 ! ! D2 D(1,4,5,2) 120.0035 -DE/DX = 0.0 ! ! D3 D(1,4,5,3) -119.9982 -DE/DX = 0.0 ! ! D4 D(2,4,5,3) 119.9982 -DE/DX = 0.0 ! ! D5 D(1,4,6,2) -120.0013 -DE/DX = 0.0 ! ! D6 D(1,4,6,3) 119.9993 -DE/DX = 0.0 ! ! D7 D(2,4,6,3) -119.9993 -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 0.231442D+01 0.588267D+01 0.196225D+02 x -0.691988D-03 -0.175886D-02 -0.586692D-02 y -0.399567D-03 -0.101560D-02 -0.338767D-02 z 0.231442D+01 0.588267D+01 0.196225D+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 0.463478D+02 0.686804D+01 0.764172D+01 aniso 0.100263D+03 0.148574D+02 0.165311D+02 xx 0.129271D+02 0.191560D+01 0.213139D+01 yx 0.493639D-03 0.731497D-04 0.813901D-04 yy 0.129266D+02 0.191552D+01 0.213130D+01 zx -0.230827D-02 -0.342050D-03 -0.380582D-03 zy -0.133486D-02 -0.197806D-03 -0.220089D-03 zz 0.113190D+03 0.167730D+02 0.186625D+02 ---------------------------------------------------------------------- Dipole orientation: 1 -0.00110023 2.01803310 -1.84391606 1 1.74711789 -1.00996949 -1.84391562 1 -1.74956177 -1.01011003 -1.84068523 6 -0.00099126 -0.00057233 -1.55277752 17 -0.00061761 -0.00035660 -6.53210593 35 0.00194559 0.00112331 2.88587743 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.231442D+01 0.588267D+01 0.196225D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.231442D+01 0.588267D+01 0.196225D+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 0.463478D+02 0.686804D+01 0.764172D+01 aniso 0.100263D+03 0.148574D+02 0.165311D+02 xx 0.129271D+02 0.191560D+01 0.213140D+01 yx 0.498017D-03 0.737985D-04 0.821119D-04 yy 0.129266D+02 0.191552D+01 0.213130D+01 zx 0.276692D-01 0.410015D-02 0.456203D-02 zy 0.159747D-01 0.236720D-02 0.263387D-02 zz 0.113190D+03 0.167730D+02 0.186625D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\LANL2DZ\C1H3Br1Cl1(1-)\KATHY\29-Aug-2 020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/LANL2DZ Freq\\Title Card Required\\-1,1\H,-0.0002905048,1.068065569,-0.9755741 074\H,0.9248266856,-0.5342843965,-0.9755739073\H,-0.9255369335,-0.5343 590149,-0.9744177139\C,-0.0002788729,-0.0001610072,-0.8216946388\Cl,0. 0007066731,0.0004080559,-3.4566415223\Br,0.0005729605,0.00033078,1.527 1408897\\Version=ES64L-G16RevA.03\State=1-A\HF=-68.0980351\RMSD=5.067e -10\RMSF=2.830e-05\ZeroPoint=0.0364395\Thermal=0.0413539\Dipole=-0.000 692,-0.0003996,2.3144188\DipoleDeriv=0.1154668,0.0000228,-0.0001167,0. 0000206,-0.0323439,-0.0465059,-0.0000145,0.0232406,-0.1476354,0.004627 6,0.0640137,-0.0403336,0.0640159,0.0784953,0.0231519,0.0201197,-0.0116 328,-0.1476355,0.0044201,-0.0640917,0.0398607,-0.0640917,0.0784268,0.0 230136,-0.0200733,-0.0115893,-0.1477414,0.0652018,0.0000538,0.0005458, 0.0000538,0.0651397,0.0003151,0.,0.,2.7231476,-0.6962024,-0.0000047,0. 000393,-0.0000047,-0.6961971,0.0002269,0.0000147,0.0000085,-1.5524211, -0.4935138,0.0000061,-0.0003491,0.0000061,-0.4935208,-0.0002015,-0.000 0466,-0.0000269,-1.7277142\Polar=12.9271208,0.0004936,12.9265507,-0.00 23083,-0.0013349,113.1897766\Quadrupole=11.2096559,11.2095737,-22.4192 296,0.0000713,0.0008376,0.0004838\PG=C01 [X(C1H3Br1Cl1)]\NImag=1\\0.04 563066,-0.00000083,0.38417408,-0.00000398,-0.04615963,0.03760496,0.003 11497,-0.00592423,0.00100722,0.29953750,0.02453932,-0.00763246,-0.0047 1586,-0.14659401,0.13026723,-0.00358045,0.00323021,0.00343789,-0.03997 735,0.02307634,0.03760495,0.00311848,0.00593029,-0.00100129,-0.0129955 8,-0.01523736,-0.00456452,0.29957250,-0.02454081,-0.00762215,-0.004692 57,0.01523375,0.00849192,0.00147914,0.14662864,0.13026033,0.00358037,0 .00321919,0.00343987,0.00457808,0.00149110,0.00343987,0.03967482,0.022 90626,0.03750999,-0.05103479,0.00000153,0.00000169,-0.29356900,0.14003 135,0.04252860,-0.29362948,-0.14006127,-0.04222211,0.65938947,0.000004 16,-0.37441702,0.04910688,0.14002872,-0.13188282,-0.02455195,-0.140061 27,-0.13190066,-0.02437695,0.00002260,0.65936339,0.00001450,0.04415325 ,-0.01755928,0.03824503,-0.02206403,-0.01755927,-0.03792788,-0.0218976 7,-0.01750653,-0.00030668,-0.00017712,0.02291694,-0.00066441,0.0000000 7,0.00000323,0.00117024,-0.00106102,-0.00221396,0.00119069,0.00106337, 0.00221426,-0.00605011,0.00000295,-0.00003238,0.00281374,-0.00000178,0 .00178277,-0.00255833,-0.00105916,-0.00005187,0.00128196,0.00106337,-0 .00003719,0.00127840,0.00000295,-0.00605352,-0.00001870,-0.00000473,0. 00281921,-0.00000461,0.00091568,-0.00961578,0.00079070,-0.00046184,-0. 00961577,-0.00080183,-0.00046294,-0.00956875,-0.00000396,-0.00000229,0 .01686637,0.00002092,0.00001208,0.02728800,-0.00016490,-0.00000683,-0. 00000687,0.00274188,-0.00167829,0.00780769,0.00274340,0.00167632,-0.00 782541,-0.01510608,0.00000284,0.00000742,0.00153985,-0.00000065,-0.000 00121,0.00824585,-0.00000006,0.00371479,0.00901951,-0.00168506,0.00080 801,-0.00451570,0.00167632,0.00080775,-0.00451800,0.00000284,-0.015109 37,0.00000428,-0.00000065,0.00154060,-0.00000070,0.00000660,0.00823823 ,-0.00000583,-0.00535868,-0.01730766,-0.00464367,0.00267430,-0.0173076 7,0.00462071,0.00266777,-0.01731445,0.00000246,0.00000142,0.01284177,0 .00000794,0.00000459,-0.01535407,0.00001838,0.00001062,0.05444208\\0.0 0001035,-0.00000497,0.00000727,0.00000087,0.00001144,0.00000728,0.0000 0451,0.00000261,0.00004855,-0.00002207,-0.00001274,-0.00010084,0.00000 805,0.00000465,0.00002360,-0.00000170,-0.00000099,0.00001415\\\@ READER, WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. -- DOMENICO SCARLATTI (1738) Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 21.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 29 18:38:04 2020.