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/72711/Gau-53102.inp" -scrdir="/scr/kathy/72711/" Entering Link 1 = /usr/software/gaussian16/g16.revA03_sse4_2/g16/l1.exe PID= 53103. 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. 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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=gscan.chk -------------------------------------------------- # opt=modredundant b3lyp/lanl2dz geom=connectivity -------------------------------------------------- 1/18=120,19=15,26=3,38=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; 1/18=20,19=15,26=3/3(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; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- 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. 1.56828 Add virtual bond connecting atoms Br6 and C4 Dist= 3.97D+00. Add virtual bond connecting atoms Cl5 and H1 Dist= 5.18D+00. Add virtual bond connecting atoms Cl5 and H2 Dist= 5.18D+00. Add virtual bond connecting atoms Cl5 and H3 Dist= 5.18D+00. Add virtual bond connecting atoms Cl5 and C4 Dist= 5.17D+00. The following ModRedundant input section has been read: B 4 6 S 24 0.0500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0808 estimate D2E/DX2 ! ! R2 R(1,5) 2.7413 estimate D2E/DX2 ! ! R3 R(2,4) 1.0808 estimate D2E/DX2 ! ! R4 R(2,5) 2.7413 estimate D2E/DX2 ! ! R5 R(3,4) 1.0808 estimate D2E/DX2 ! ! R6 R(3,5) 2.7413 estimate D2E/DX2 ! ! R7 R(4,5) 2.7347 estimate D2E/DX2 ! ! R8 R(4,6) 2.1 Scan ! ! A1 A(1,4,2) 116.4212 estimate D2E/DX2 ! ! A2 A(1,4,3) 116.4212 estimate D2E/DX2 ! ! A3 A(1,4,6) 101.0429 estimate D2E/DX2 ! ! A4 A(2,4,3) 116.4212 estimate D2E/DX2 ! ! A5 A(2,4,6) 101.0429 estimate D2E/DX2 ! ! A6 A(3,4,6) 101.0429 estimate D2E/DX2 ! ! A7 A(1,5,2) 39.1602 estimate D2E/DX2 ! ! A8 A(1,5,3) 39.1602 estimate D2E/DX2 ! ! A9 A(2,5,3) 39.1602 estimate D2E/DX2 ! ! A10 L(5,4,6,1,-1) 180.0 estimate D2E/DX2 ! ! A11 L(5,4,6,1,-2) 180.0 estimate D2E/DX2 ! ! D1 D(1,4,3,2) 143.2921 estimate D2E/DX2 ! ! D2 D(1,4,6,2) -120.0 estimate D2E/DX2 ! ! D3 D(1,4,6,3) 120.0 estimate D2E/DX2 ! ! D4 D(1,5,3,2) -64.1039 estimate D2E/DX2 ! ! D5 D(2,4,6,3) -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 optimizations in scan= 25 Number of steps in this run= 34 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.060793 -0.738742 2 1 0 0.918673 -0.530396 -0.738742 3 1 0 -0.918673 -0.530396 -0.738742 4 6 0 0.000000 0.000000 -0.531721 5 17 0 0.000000 0.000000 -3.266467 6 35 0 0.000000 0.000000 1.568279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.837347 0.000000 3 H 1.837347 1.837346 0.000000 4 C 1.080805 1.080804 1.080804 0.000000 5 Cl 2.741291 2.741291 2.741291 2.734746 0.000000 6 Br 2.539218 2.539218 2.539218 2.100000 4.834746 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3[C3(ClCBr),X(H3)] Deg. of freedom 4 Full point group C3 NOp 3 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 -1.060793 0.000000 -0.639615 2 1 0 0.530396 0.918674 -0.639615 3 1 0 0.530396 -0.918674 -0.639615 4 6 0 -0.000000 0.000000 -0.432594 5 17 0 -0.000000 0.000000 -3.167340 6 35 0 -0.000000 0.000000 1.667406 --------------------------------------------------------------------- Rotational constants (GHZ): 148.5420881 0.8805315 0.8805315 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 42.1811464704 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 3 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 783. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.90D-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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) Virtual (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=986309. 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) = -68.0936905871 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.3651 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.07324 -0.61809 -0.50922 -0.46490 -0.28715 Alpha occ. eigenvalues -- -0.28715 -0.19427 -0.12054 -0.12054 -0.02687 Alpha occ. eigenvalues -- -0.02506 -0.02506 Alpha virt. eigenvalues -- 0.15230 0.28443 0.34232 0.34232 0.43227 Alpha virt. eigenvalues -- 0.43227 0.55472 0.68081 0.68082 0.68102 Alpha virt. eigenvalues -- 0.96051 0.96051 0.96364 1.11906 1.19856 Alpha virt. eigenvalues -- 1.28390 1.28390 5.69333 18.99641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.444940 -0.012032 -0.012032 0.363765 -0.003056 -0.051673 2 H -0.012032 0.444940 -0.012032 0.363765 -0.003056 -0.051673 3 H -0.012032 -0.012032 0.444940 0.363765 -0.003056 -0.051673 4 C 0.363765 0.363765 0.363765 5.434837 0.066493 0.087267 5 Cl -0.003056 -0.003056 -0.003056 0.066493 7.724108 0.004144 6 Br -0.051673 -0.051673 -0.051673 0.087267 0.004144 7.408403 Mulliken charges: 1 1 H 0.270088 2 H 0.270088 3 H 0.270088 4 C -0.679892 5 Cl -0.785576 6 Br -0.344795 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 C 0.130371 5 Cl -0.785576 6 Br -0.344795 Electronic spatial extent (au): = 457.7294 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 7.9938 Tot= 7.9938 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0413 YY= -37.0413 ZZ= -83.2958 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.4182 YY= 15.4182 ZZ= -30.8363 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1320 YYY= -0.0000 ZZZ= 175.4950 XYY= 1.1320 XXY= 0.0000 XXZ= 18.6039 XZZ= 0.0000 YZZ= 0.0000 YYZ= 18.6039 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -52.8996 YYYY= -52.8996 ZZZZ= -1547.3637 XXXY= -0.0000 XXXZ= 0.6712 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -17.6332 XXZZ= -204.5631 YYZZ= -204.5630 XXYZ= -0.0000 YYXZ= -0.6712 ZZXY= -0.0000 N-N= 4.218114647041D+01 E-N=-2.377875052234D+02 KE= 4.988106729975D+01 3 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 783. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000001814 -0.002435955 -0.007245924 2 1 -0.002111281 0.001216478 -0.007245693 3 1 0.002109467 0.001219620 -0.007245693 4 6 -0.000000000 0.000001255 -0.003314901 5 17 0.000000000 -0.000000232 -0.005203061 6 35 0.000000000 -0.000001166 0.030255271 ------------------------------------------------------------------- Cartesian Forces: Max 0.030255271 RMS 0.007918873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030255271 RMS 0.006781098 Search for a local minimum. Step number 1 out of a maximum of 34 on scan point 1 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01652 0.01679 0.02466 0.04657 0.06774 Eigenvalues --- 0.07109 0.10646 0.10913 0.31903 0.33662 Eigenvalues --- 0.352421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.52786870D-03 EMin= 1.65224224D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03067170 RMS(Int)= 0.00279215 Iteration 2 RMS(Cart)= 0.00127792 RMS(Int)= 0.00242317 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00242317 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.51D-03 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04243 -0.00077 0.00000 -0.00151 -0.00070 2.04172 R2 5.18029 -0.00053 0.00000 -0.00538 -0.00592 5.17437 R3 2.04243 -0.00077 0.00000 -0.00151 -0.00070 2.04172 R4 5.18029 -0.00053 0.00000 -0.00543 -0.00592 5.17437 R5 2.04243 -0.00054 0.00000 -0.00147 -0.00070 2.04172 R6 5.18029 -0.00070 0.00000 -0.00568 -0.00592 5.17437 R7 5.16792 0.00660 0.00000 0.12786 0.12871 5.29663 R8 3.96842 0.03026 0.00000 0.00000 -0.00000 3.96842 A1 2.03193 -0.00100 0.00000 -0.03690 -0.04438 1.98756 A2 2.03193 -0.00259 0.00000 -0.03969 -0.04438 1.98756 A3 1.76353 0.00315 0.00000 0.06155 0.06194 1.82547 A4 2.03193 -0.00259 0.00000 -0.03970 -0.04438 1.98756 A5 1.76353 0.00315 0.00000 0.06153 0.06194 1.82547 A6 1.76353 0.00351 0.00000 0.06157 0.06194 1.82547 A7 0.68347 -0.00042 0.00000 -0.00792 -0.00939 0.67409 A8 0.68347 -0.00071 0.00000 -0.00851 -0.00939 0.67409 A9 0.68347 -0.00072 0.00000 -0.00851 -0.00939 0.67409 A10 3.14159 -0.00008 0.00000 0.00006 0.00000 3.14159 A11 3.14159 0.00015 0.00000 -0.00005 0.00000 3.14159 D1 2.50092 -0.00962 0.00000 -0.18783 -0.18222 2.31870 D2 -2.09440 -0.00106 0.00000 -0.00199 0.00000 -2.09440 D3 2.09440 -0.00053 0.00000 -0.00099 0.00000 2.09440 D4 -1.11882 -0.00037 0.00000 0.00086 0.00207 -1.11675 D5 -2.09440 0.00053 0.00000 0.00100 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.009617 0.000450 NO RMS Force 0.002861 0.000300 NO Maximum Displacement 0.082987 0.001800 NO RMS Displacement 0.031080 0.001200 NO Predicted change in Energy=-1.740987D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000406 1.045586 -0.759997 2 1 0 0.905707 -0.522441 -0.759997 3 1 0 -0.905301 -0.523145 -0.759997 4 6 0 -0.000000 0.000000 -0.487806 5 17 0 0.000000 0.000000 -3.290661 6 35 0 0.000000 0.000000 1.612194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.811008 0.000000 3 H 1.811008 1.811008 0.000000 4 C 1.080434 1.080434 1.080434 0.000000 5 Cl 2.738158 2.738158 2.738158 2.802854 0.000000 6 Br 2.592400 2.592400 2.592400 2.100000 4.902854 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Omega: Change in point group or standard orientation. Old FWG=C03 [C3(Cl1C1Br1),X(H3)] New FWG=C03V [C3(Cl1C1Br1),3SGV(H1)] Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.045586 -0.682599 2 1 0 -0.905504 0.522793 -0.682599 3 1 0 0.905504 0.522793 -0.682599 4 6 0 0.000000 0.000000 -0.410408 5 17 0 0.000000 0.000000 -3.213263 6 35 0 0.000000 0.000000 1.689592 --------------------------------------------------------------------- Rotational constants (GHZ): 152.8942735 0.8567049 0.8567049 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 41.8396067700 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 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= 1.83D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.707107 0.000000 -0.000000 -0.707107 Ang= -90.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) 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 symmetry-blocked form, NReq=987799. 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) = -68.0961078572 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.3656 6 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=1 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 -0.000000271 0.000698808 -0.002088626 2 1 0.000605321 -0.000349169 -0.002088626 3 1 -0.000605050 -0.000349639 -0.002088626 4 6 -0.000000000 0.000000000 -0.007703176 5 17 -0.000000000 0.000000000 -0.004301495 6 35 0.000000000 -0.000000000 0.018270548 ------------------------------------------------------------------- Cartesian Forces: Max 0.018270548 RMS 0.004866020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018270548 RMS 0.003891738 Search for a local minimum. Step number 2 out of a maximum of 34 on scan point 1 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.42D-03 DEPred=-1.74D-03 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 5.0454D-01 7.7977D-01 Trust test= 1.39D+00 RLast= 2.60D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01649 0.01681 0.02211 0.03606 0.06046 Eigenvalues --- 0.06489 0.10622 0.11119 0.31983 0.34269 Eigenvalues --- 0.353091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.01637744D-04 EMin= 1.64941198D-02 Quartic linear search produced a step of 0.49889. Iteration 1 RMS(Cart)= 0.01970841 RMS(Int)= 0.00186378 Iteration 2 RMS(Cart)= 0.00036194 RMS(Int)= 0.00182123 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00182123 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.52D-03 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04172 0.00106 -0.00035 0.00646 0.00671 2.04844 R2 5.17437 0.00054 -0.00295 0.04066 0.03741 5.21178 R3 2.04172 0.00106 -0.00035 0.00646 0.00671 2.04844 R4 5.17437 0.00054 -0.00295 0.04071 0.03741 5.21178 R5 2.04172 0.00118 -0.00035 0.00651 0.00671 2.04844 R6 5.17437 0.00045 -0.00295 0.04026 0.03741 5.21178 R7 5.29663 0.00293 0.06421 0.04386 0.10874 5.40536 R8 3.96842 0.01827 -0.00000 0.00000 0.00000 3.96842 A1 1.98756 -0.00052 -0.02214 0.00210 -0.02646 1.96110 A2 1.98756 -0.00114 -0.02214 -0.00157 -0.02646 1.96110 A3 1.82547 0.00110 0.03090 0.00023 0.03151 1.85698 A4 1.98756 -0.00114 -0.02214 -0.00157 -0.02646 1.96110 A5 1.82547 0.00110 0.03090 0.00024 0.03151 1.85698 A6 1.82547 0.00128 0.03090 0.00082 0.03151 1.85698 A7 0.67409 0.00017 -0.00468 -0.00281 -0.00881 0.66528 A8 0.67409 0.00006 -0.00468 -0.00361 -0.00881 0.66528 A9 0.67409 0.00006 -0.00468 -0.00362 -0.00881 0.66528 A10 3.14159 -0.00004 0.00000 -0.00014 0.00000 3.14159 A11 3.14159 0.00008 0.00000 0.00021 -0.00000 3.14159 D1 2.31870 -0.00307 -0.09091 -0.00004 -0.08664 2.23206 D2 -2.09440 -0.00041 0.00000 -0.00258 0.00000 -2.09440 D3 2.09440 -0.00021 0.00000 -0.00130 0.00000 2.09440 D4 -1.11675 -0.00022 0.00103 -0.00064 0.00191 -1.11484 D5 -2.09440 0.00020 -0.00000 0.00129 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.003073 0.000450 NO RMS Force 0.001136 0.000300 NO Maximum Displacement 0.058631 0.001800 NO RMS Displacement 0.019765 0.001200 NO Predicted change in Energy=-4.654196D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000404 1.039900 -0.767294 2 1 0 0.900781 -0.519600 -0.767294 3 1 0 -0.900378 -0.520300 -0.767294 4 6 0 -0.000000 0.000000 -0.461292 5 17 0 -0.000000 0.000000 -3.321687 6 35 0 -0.000000 0.000000 1.638708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.801159 0.000000 3 H 1.801159 1.801159 0.000000 4 C 1.083988 1.083988 1.083988 0.000000 5 Cl 2.757954 2.757954 2.757954 2.860395 0.000000 6 Br 2.621114 2.621114 2.621114 2.100000 4.960395 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.039900 -0.698712 2 1 0 -0.900580 0.519950 -0.698712 3 1 0 0.900580 0.519950 -0.698712 4 6 0 0.000000 0.000000 -0.392710 5 17 0 0.000000 0.000000 -3.253104 6 35 0 0.000000 0.000000 1.707290 --------------------------------------------------------------------- Rotational constants (GHZ): 154.5709358 0.8374048 0.8374048 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 41.5185479890 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 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= 1.81D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) 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 symmetry-blocked form, NReq=987799. 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) = -68.0965956703 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.3663 6 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=1 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 -0.000000073 0.000187417 0.000922630 2 1 0.000162344 -0.000093645 0.000922630 3 1 -0.000162271 -0.000093771 0.000922630 4 6 -0.000000000 0.000000000 -0.012083548 5 17 -0.000000000 -0.000000000 -0.002824431 6 35 0.000000000 -0.000000000 0.012140088 ------------------------------------------------------------------- Cartesian Forces: Max 0.012140088 RMS 0.004109815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012140088 RMS 0.002497865 Search for a local minimum. Step number 3 out of a maximum of 34 on scan point 1 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.88D-04 DEPred=-4.65D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 8.4853D-01 5.1070D-01 Trust test= 1.05D+00 RLast= 1.70D-01 DXMaxT set to 5.11D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01578 0.01647 0.01681 0.04793 0.06123 Eigenvalues --- 0.06164 0.10643 0.11210 0.32024 0.34303 Eigenvalues --- 0.353461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.38834598D-05 EMin= 1.57834935D-02 Quartic linear search produced a step of 0.16672. Iteration 1 RMS(Cart)= 0.00816863 RMS(Int)= 0.00010412 Iteration 2 RMS(Cart)= 0.00000798 RMS(Int)= 0.00010374 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010374 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.86D-04 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04844 -0.00011 0.00112 -0.00031 0.00078 2.04922 R2 5.21178 0.00076 0.00624 0.03135 0.03754 5.24932 R3 2.04844 -0.00011 0.00112 -0.00031 0.00078 2.04922 R4 5.21178 0.00076 0.00624 0.03134 0.03754 5.24932 R5 2.04844 -0.00013 0.00112 -0.00032 0.00078 2.04922 R6 5.21178 0.00077 0.00624 0.03142 0.03754 5.24932 R7 5.40536 0.00065 0.01813 0.02857 0.04675 5.45211 R8 3.96842 0.01214 0.00000 0.00000 0.00000 3.96842 A1 1.96110 0.00005 -0.00441 0.00185 -0.00253 1.95856 A2 1.96110 0.00009 -0.00441 0.00227 -0.00253 1.95856 A3 1.85698 -0.00008 0.00525 -0.00240 0.00287 1.85985 A4 1.96110 0.00009 -0.00441 0.00227 -0.00253 1.95856 A5 1.85698 -0.00008 0.00525 -0.00240 0.00287 1.85985 A6 1.85698 -0.00010 0.00525 -0.00247 0.00287 1.85985 A7 0.66528 -0.00013 -0.00147 -0.00383 -0.00526 0.66002 A8 0.66528 -0.00012 -0.00147 -0.00374 -0.00526 0.66002 A9 0.66528 -0.00012 -0.00147 -0.00374 -0.00526 0.66002 A10 3.14159 0.00000 0.00000 0.00002 0.00000 3.14159 A11 3.14159 -0.00001 0.00000 -0.00002 0.00000 3.14159 D1 2.23206 0.00022 -0.01445 0.00635 -0.00769 2.22437 D2 -2.09440 0.00003 -0.00000 0.00029 0.00000 -2.09440 D3 2.09440 0.00001 0.00000 0.00015 0.00000 2.09440 D4 -1.11484 0.00004 0.00032 0.00097 0.00113 -1.11371 D5 -2.09440 -0.00001 0.00000 -0.00015 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.036039 0.001800 NO RMS Displacement 0.008167 0.001200 NO Predicted change in Energy=-5.879217D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000404 1.039413 -0.764734 2 1 0 0.900360 -0.519357 -0.764734 3 1 0 -0.899956 -0.520056 -0.764734 4 6 0 -0.000000 0.000000 -0.455627 5 17 0 -0.000000 0.000000 -3.340758 6 35 0 -0.000000 0.000000 1.644373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.800317 0.000000 3 H 1.800317 1.800317 0.000000 4 C 1.084402 1.084402 1.084402 0.000000 5 Cl 2.777819 2.777819 2.777819 2.885131 0.000000 6 Br 2.623772 2.623772 2.623772 2.100000 4.985131 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.039413 -0.694771 2 1 0 -0.900158 0.519707 -0.694771 3 1 0 0.900158 0.519707 -0.694771 4 6 0 0.000000 0.000000 -0.385663 5 17 0 0.000000 0.000000 -3.270794 6 35 0 0.000000 0.000000 1.714337 --------------------------------------------------------------------- Rotational constants (GHZ): 154.7156584 0.8293695 0.8293695 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 41.3899350861 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 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= 1.81D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) 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 symmetry-blocked form, NReq=987799. 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) = -68.0966892174 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.3664 6 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=1 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 -0.000000049 0.000126829 0.001056789 2 1 0.000109862 -0.000063372 0.001056789 3 1 -0.000109812 -0.000063457 0.001056789 4 6 -0.000000000 0.000000000 -0.012310300 5 17 -0.000000000 0.000000000 -0.001952916 6 35 -0.000000000 -0.000000000 0.011092849 ------------------------------------------------------------------- Cartesian Forces: Max 0.012310300 RMS 0.003956762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011092849 RMS 0.002281971 Search for a local minimum. Step number 4 out of a maximum of 34 on scan point 1 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.35D-05 DEPred=-5.88D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 8.13D-02 DXNew= 8.5889D-01 2.4376D-01 Trust test= 1.59D+00 RLast= 8.13D-02 DXMaxT set to 5.11D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00595 0.01646 0.01680 0.05080 0.06129 Eigenvalues --- 0.06622 0.10676 0.11218 0.32030 0.34396 Eigenvalues --- 0.353571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.72461520D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.01612173 RMS(Int)= 0.00008485 Iteration 2 RMS(Cart)= 0.00002067 RMS(Int)= 0.00008181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008181 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.68D-04 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04922 -0.00019 0.00157 -0.00118 0.00028 2.04951 R2 5.24932 0.00061 0.07508 0.00696 0.08205 5.33136 R3 2.04922 -0.00019 0.00157 -0.00118 0.00028 2.04951 R4 5.24932 0.00061 0.07508 0.00695 0.08205 5.33136 R5 2.04922 -0.00022 0.00157 -0.00118 0.00028 2.04951 R6 5.24932 0.00063 0.07508 0.00702 0.08205 5.33136 R7 5.45211 0.00020 0.09349 -0.00930 0.08415 5.53626 R8 3.96842 0.01109 0.00000 0.00000 -0.00000 3.96842 A1 1.95856 0.00012 -0.00507 0.00644 0.00168 1.96025 A2 1.95856 0.00024 -0.00507 0.00701 0.00168 1.96025 A3 1.85985 -0.00021 0.00575 -0.00766 -0.00191 1.85795 A4 1.95856 0.00024 -0.00507 0.00701 0.00168 1.96025 A5 1.85985 -0.00021 0.00575 -0.00766 -0.00191 1.85795 A6 1.85985 -0.00025 0.00575 -0.00779 -0.00191 1.85795 A7 0.66002 -0.00012 -0.01052 0.00018 -0.01006 0.64996 A8 0.66002 -0.00010 -0.01052 0.00031 -0.01006 0.64996 A9 0.66002 -0.00010 -0.01052 0.00031 -0.01006 0.64996 A10 3.14159 0.00001 0.00000 0.00004 0.00000 3.14159 A11 3.14159 -0.00002 0.00000 -0.00006 0.00000 3.14159 D1 2.22437 0.00055 -0.01538 0.02036 0.00510 2.22947 D2 -2.09440 0.00008 -0.00000 0.00039 0.00000 -2.09440 D3 2.09440 0.00004 0.00000 0.00020 0.00000 2.09440 D4 -1.11371 0.00006 0.00225 0.00016 0.00213 -1.11159 D5 -2.09440 -0.00004 -0.00000 -0.00020 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000631 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.071976 0.001800 NO RMS Displacement 0.016118 0.001200 NO Predicted change in Energy=-8.854235D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000404 1.040145 -0.756353 2 1 0 0.900994 -0.519723 -0.756353 3 1 0 -0.900590 -0.520422 -0.756353 4 6 0 -0.000000 0.000000 -0.449185 5 17 0 -0.000000 0.000000 -3.378846 6 35 0 -0.000000 0.000000 1.650815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.801585 0.000000 3 H 1.801585 1.801585 0.000000 4 C 1.084553 1.084553 1.084553 0.000000 5 Cl 2.821236 2.821236 2.821236 2.929661 0.000000 6 Br 2.622281 2.622281 2.622281 2.100000 5.029661 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.040145 -0.680516 2 1 0 -0.900792 0.520073 -0.680516 3 1 0 0.900792 0.520073 -0.680516 4 6 0 0.000000 0.000000 -0.373349 5 17 0 0.000000 0.000000 -3.303010 6 35 0 0.000000 0.000000 1.726651 --------------------------------------------------------------------- Rotational constants (GHZ): 154.4979687 0.8152250 0.8152250 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 41.1657983776 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 774. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.83D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) 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 symmetry-blocked form, NReq=987799. 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) = -68.0967959962 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.3666 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 774. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000012 -0.000030028 0.000570194 2 1 -0.000026011 0.000015004 0.000570194 3 1 0.000025999 0.000015024 0.000570194 4 6 -0.000000000 0.000000000 -0.011541460 5 17 -0.000000000 -0.000000000 -0.000413981 6 35 0.000000000 -0.000000000 0.010244859 ------------------------------------------------------------------- Cartesian Forces: Max 0.011541460 RMS 0.003646245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010244859 RMS 0.002097428 Search for a local minimum. Step number 5 out of a maximum of 34 on scan point 1 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.07D-04 DEPred=-8.85D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 8.5889D-01 4.9867D-01 Trust test= 1.21D+00 RLast= 1.66D-01 DXMaxT set to 5.11D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00489 0.01644 0.01678 0.04023 0.05843 Eigenvalues --- 0.06144 0.10611 0.11210 0.32046 0.34446 Eigenvalues --- 0.353741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.18793357D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.83932 -1.84760 1.00828 Iteration 1 RMS(Cart)= 0.00580253 RMS(Int)= 0.00002671 Iteration 2 RMS(Cart)= 0.00000951 RMS(Int)= 0.00002466 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002466 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.47D-05 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04951 -0.00018 -0.00055 -0.00027 -0.00080 2.04871 R2 5.33136 0.00019 0.03101 -0.00001 0.03099 5.36235 R3 2.04951 -0.00018 -0.00055 -0.00027 -0.00080 2.04871 R4 5.33136 0.00019 0.03101 -0.00001 0.03099 5.36235 R5 2.04951 -0.00020 -0.00055 -0.00027 -0.00080 2.04871 R6 5.33136 0.00021 0.03101 -0.00003 0.03099 5.36235 R7 5.53626 -0.00015 0.02350 0.00002 0.02353 5.55979 R8 3.96842 0.01024 -0.00000 0.00000 0.00000 3.96842 A1 1.96025 0.00009 0.00397 0.00002 0.00394 1.96418 A2 1.96025 0.00019 0.00397 -0.00001 0.00394 1.96418 A3 1.85795 -0.00016 -0.00450 0.00000 -0.00450 1.85345 A4 1.96025 0.00019 0.00397 -0.00001 0.00394 1.96418 A5 1.85795 -0.00016 -0.00450 0.00000 -0.00450 1.85345 A6 1.85795 -0.00020 -0.00450 0.00001 -0.00450 1.85345 A7 0.64996 -0.00006 -0.00314 -0.00008 -0.00327 0.64669 A8 0.64996 -0.00005 -0.00314 -0.00009 -0.00327 0.64669 A9 0.64996 -0.00005 -0.00314 -0.00009 -0.00327 0.64669 A10 3.14159 0.00001 0.00000 -0.00000 0.00000 3.14159 A11 3.14159 -0.00001 0.00000 0.00000 0.00000 3.14159 D1 2.22947 0.00043 0.01203 0.00000 0.01209 2.24156 D2 -2.09440 0.00006 0.00000 -0.00002 0.00000 -2.09440 D3 2.09440 0.00003 0.00000 -0.00001 0.00000 2.09440 D4 -1.11159 0.00004 0.00065 0.00001 0.00068 -1.11090 D5 -2.09440 -0.00003 0.00000 0.00001 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000435 0.000450 YES RMS Force 0.000165 0.000300 YES Maximum Displacement 0.024146 0.001800 NO RMS Displacement 0.005804 0.001200 NO Predicted change in Energy=-1.056275D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000404 1.041110 -0.751877 2 1 0 0.901829 -0.520205 -0.751877 3 1 0 -0.901425 -0.520905 -0.751877 4 6 0 -0.000000 0.000000 -0.449509 5 17 0 -0.000000 0.000000 -3.391623 6 35 0 -0.000000 0.000000 1.650491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.803255 0.000000 3 H 1.803255 1.803255 0.000000 4 C 1.084129 1.084129 1.084129 0.000000 5 Cl 2.837635 2.837635 2.837635 2.942115 0.000000 6 Br 2.618259 2.618259 2.618259 2.100000 5.042115 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.041110 -0.672482 2 1 0 -0.901627 0.520555 -0.672482 3 1 0 0.901627 0.520555 -0.672482 4 6 0 0.000000 0.000000 -0.370114 5 17 0 0.000000 0.000000 -3.312229 6 35 0 0.000000 0.000000 1.729886 --------------------------------------------------------------------- Rotational constants (GHZ): 154.2119031 0.8113546 0.8113546 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 41.1073130905 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 774. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.84D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) 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 symmetry-blocked form, NReq=987799. 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) = -68.0968076914 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.3666 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 774. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000002 -0.000005768 -0.000014406 2 1 -0.000004996 0.000002882 -0.000014406 3 1 0.000004994 0.000002886 -0.000014406 4 6 -0.000000000 0.000000000 -0.010575469 5 17 -0.000000000 -0.000000000 0.000048827 6 35 0.000000000 -0.000000000 0.010569861 ------------------------------------------------------------------- Cartesian Forces: Max 0.010575469 RMS 0.003524246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010569861 RMS 0.002157570 Search for a local minimum. Step number 6 out of a maximum of 34 on scan point 1 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.17D-05 DEPred=-1.06D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.10D-02 DXNew= 8.5889D-01 1.8304D-01 Trust test= 1.11D+00 RLast= 6.10D-02 DXMaxT set to 5.11D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00436 0.01644 0.01677 0.03850 0.05888 Eigenvalues --- 0.06188 0.10629 0.11197 0.32040 0.34086 Eigenvalues --- 0.353781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-2.63410695D-07. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.00193 -0.03417 0.03224 0.00000 Iteration 1 RMS(Cart)= 0.00050851 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000291 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.49D-07 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04871 -0.00000 -0.00001 -0.00000 -0.00001 2.04870 R2 5.36235 -0.00001 -0.00259 -0.00000 -0.00259 5.35977 R3 2.04871 -0.00000 -0.00001 -0.00000 -0.00001 2.04870 R4 5.36235 -0.00001 -0.00259 -0.00000 -0.00259 5.35977 R5 2.04871 -0.00000 -0.00001 -0.00000 -0.00001 2.04870 R6 5.36235 -0.00001 -0.00259 0.00000 -0.00259 5.35977 R7 5.55979 -0.00001 -0.00267 0.00000 -0.00267 5.55713 R8 3.96842 0.01057 0.00000 0.00000 0.00000 3.96842 A1 1.96418 -0.00000 -0.00005 -0.00000 -0.00005 1.96414 A2 1.96418 -0.00000 -0.00005 0.00000 -0.00005 1.96414 A3 1.85345 0.00000 0.00005 0.00000 0.00005 1.85350 A4 1.96418 -0.00000 -0.00005 0.00000 -0.00005 1.96414 A5 1.85345 0.00000 0.00005 0.00000 0.00005 1.85350 A6 1.85345 0.00000 0.00005 -0.00000 0.00005 1.85350 A7 0.64669 0.00000 0.00032 -0.00000 0.00031 0.64700 A8 0.64669 0.00000 0.00032 -0.00000 0.00031 0.64700 A9 0.64669 0.00000 0.00032 -0.00000 0.00031 0.64700 A10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 2.24156 -0.00000 -0.00014 -0.00000 -0.00014 2.24142 D2 -2.09440 -0.00000 0.00000 0.00000 0.00000 -2.09440 D3 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 D4 -1.11090 -0.00000 -0.00007 0.00000 -0.00006 -1.11097 D5 -2.09440 0.00000 0.00000 -0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002271 0.001800 NO RMS Displacement 0.000509 0.001200 YES Predicted change in Energy=-7.492232D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000404 1.041089 -0.752138 2 1 0 0.901811 -0.520194 -0.752138 3 1 0 -0.901407 -0.520894 -0.752138 4 6 0 -0.000000 0.000000 -0.449717 5 17 0 -0.000000 0.000000 -3.390422 6 35 0 -0.000000 0.000000 1.650283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.803218 0.000000 3 H 1.803218 1.803218 0.000000 4 C 1.084124 1.084124 1.084124 0.000000 5 Cl 2.836266 2.836266 2.836266 2.940704 0.000000 6 Br 2.618299 2.618299 2.618299 2.100000 5.040704 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.041089 -0.672925 2 1 0 -0.901609 0.520544 -0.672925 3 1 0 0.901609 0.520544 -0.672925 4 6 0 0.000000 0.000000 -0.370504 5 17 0 0.000000 0.000000 -3.311209 6 35 0 0.000000 0.000000 1.729496 --------------------------------------------------------------------- Rotational constants (GHZ): 154.2181222 0.8117944 0.8117944 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 41.1142626400 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 774. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.84D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=987799. 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) = -68.0968077685 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.3666 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 774. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 -0.000001105 -0.000001113 2 1 -0.000000957 0.000000552 -0.000001113 3 1 0.000000956 0.000000553 -0.000001113 4 6 -0.000000000 0.000000000 -0.010599878 5 17 -0.000000000 -0.000000000 0.000006947 6 35 -0.000000000 -0.000000000 0.010596269 ------------------------------------------------------------------- Cartesian Forces: Max 0.010599878 RMS 0.003532692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010596269 RMS 0.002162954 Search for a local minimum. Step number 7 out of a maximum of 34 on scan point 1 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -7.71D-08 DEPred=-7.49D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.24D-03 DXMaxT set to 5.11D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00420 0.01644 0.01677 0.03702 0.05871 Eigenvalues --- 0.06188 0.10629 0.11197 0.32032 0.33967 Eigenvalues --- 0.353771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-1.12549355D-07. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.19268 -0.19026 -0.00242 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008479 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.36D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R2 5.35977 -0.00000 -0.00042 -0.00000 -0.00042 5.35934 R3 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R4 5.35977 -0.00000 -0.00042 -0.00000 -0.00042 5.35934 R5 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R6 5.35977 -0.00000 -0.00042 -0.00000 -0.00042 5.35934 R7 5.55713 -0.00000 -0.00046 0.00000 -0.00046 5.55667 R8 3.96842 0.01060 0.00000 0.00000 0.00000 3.96842 A1 1.96414 0.00000 0.00000 0.00000 0.00000 1.96414 A2 1.96414 0.00000 0.00000 -0.00000 0.00000 1.96414 A3 1.85350 -0.00000 -0.00000 0.00000 -0.00000 1.85350 A4 1.96414 0.00000 0.00000 -0.00000 0.00000 1.96414 A5 1.85350 -0.00000 -0.00000 0.00000 -0.00000 1.85350 A6 1.85350 -0.00000 -0.00000 0.00000 -0.00000 1.85350 A7 0.64700 0.00000 0.00005 -0.00000 0.00005 0.64705 A8 0.64700 0.00000 0.00005 -0.00000 0.00005 0.64705 A9 0.64700 0.00000 0.00005 -0.00000 0.00005 0.64705 A10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D1 2.24142 0.00000 0.00000 -0.00000 0.00000 2.24142 D2 -2.09440 0.00000 0.00000 -0.00000 0.00000 -2.09440 D3 2.09440 0.00000 0.00000 -0.00000 0.00000 2.09440 D4 -1.11097 0.00000 -0.00001 0.00000 -0.00001 -1.11098 D5 -2.09440 -0.00000 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000379 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-1.581663D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0841 -DE/DX = 0.0 ! ! R2 R(1,5) 2.8363 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0841 -DE/DX = 0.0 ! ! R4 R(2,5) 2.8363 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0841 -DE/DX = 0.0 ! ! R6 R(3,5) 2.8363 -DE/DX = 0.0 ! ! R7 R(4,5) 2.9407 -DE/DX = 0.0 ! ! R8 R(4,6) 2.1 -DE/DX = 0.0106 ! ! A1 A(1,4,2) 112.5368 -DE/DX = 0.0 ! ! A2 A(1,4,3) 112.5368 -DE/DX = 0.0 ! ! A3 A(1,4,6) 106.1978 -DE/DX = 0.0 ! ! A4 A(2,4,3) 112.5368 -DE/DX = 0.0 ! ! A5 A(2,4,6) 106.1978 -DE/DX = 0.0 ! ! A6 A(3,4,6) 106.1978 -DE/DX = 0.0 ! ! A7 A(1,5,2) 37.0703 -DE/DX = 0.0 ! ! A8 A(1,5,3) 37.0703 -DE/DX = 0.0 ! ! A9 A(2,5,3) 37.0703 -DE/DX = 0.0 ! ! A10 L(5,4,6,1,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(5,4,6,1,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,4,3,2) 128.4238 -DE/DX = 0.0 ! ! D2 D(1,4,6,2) -120.0 -DE/DX = 0.0 ! ! D3 D(1,4,6,3) 120.0 -DE/DX = 0.0 ! ! D4 D(1,5,3,2) -63.6538 -DE/DX = 0.0 ! ! D5 D(2,4,6,3) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01760648 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000404 1.041087 -0.760511 2 1 0 0.901810 -0.520193 -0.760511 3 1 0 -0.901405 -0.520893 -0.760511 4 6 0 -0.000000 0.000000 -0.458092 5 17 0 0.000000 0.000000 -3.398554 6 35 0 0.000000 0.000000 1.691908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.803215 0.000000 3 H 1.803215 1.803215 0.000000 4 C 1.084121 1.084121 1.084121 0.000000 5 Cl 2.836042 2.836042 2.836042 2.940463 0.000000 6 Br 2.664249 2.664249 2.664249 2.150000 5.090463 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.041087 -0.701680 2 1 0 -0.901607 0.520543 -0.701680 3 1 0 0.901607 0.520543 -0.701680 4 6 0 0.000000 0.000000 -0.399260 5 17 0 0.000000 0.000000 -3.339723 6 35 0 0.000000 0.000000 1.750740 --------------------------------------------------------------------- Rotational constants (GHZ): 154.2187004 0.7954438 0.7954438 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 40.7456029185 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 774. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.87D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=987799. 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) = -68.0973486442 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.3676 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 774. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000350 0.000901531 0.001896202 2 1 0.000780924 -0.000450462 0.001896202 3 1 -0.000780574 -0.000451069 0.001896202 4 6 0.000000000 -0.000000000 -0.008065492 5 17 -0.000000000 0.000000000 0.001185897 6 35 0.000000000 0.000000000 0.001190989 ------------------------------------------------------------------- Cartesian Forces: Max 0.008065492 RMS 0.002122656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002340983 RMS 0.000809452 Search for a local minimum. Step number 1 out of a maximum of 34 on scan point 2 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00420 0.01644 0.01677 0.03702 0.05871 Eigenvalues --- 0.06188 0.10629 0.11197 0.32032 0.33967 Eigenvalues --- 0.353771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.07252350D-04 EMin= 4.20344443D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01742951 RMS(Int)= 0.00037528 Iteration 2 RMS(Cart)= 0.00018774 RMS(Int)= 0.00031001 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00031001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.01D-04 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04869 0.00027 0.00000 -0.00142 -0.00142 2.04728 R2 5.35934 0.00023 0.00000 -0.04691 -0.04702 5.31232 R3 2.04869 0.00027 0.00000 -0.00142 -0.00142 2.04728 R4 5.35934 0.00023 0.00000 -0.04692 -0.04702 5.31232 R5 2.04869 0.00019 0.00000 -0.00142 -0.00142 2.04728 R6 5.35934 0.00030 0.00000 -0.04687 -0.04702 5.31232 R7 5.55667 -0.00181 0.00000 -0.10018 -0.10006 5.45661 R8 4.06291 0.00119 0.00000 0.00000 -0.00000 4.06291 A1 1.96414 0.00047 0.00000 0.01938 0.01907 1.98320 A2 1.96414 0.00099 0.00000 0.02001 0.01907 1.98320 A3 1.85350 -0.00088 0.00000 -0.02271 -0.02264 1.83086 A4 1.96414 0.00099 0.00000 0.02001 0.01907 1.98320 A5 1.85350 -0.00088 0.00000 -0.02272 -0.02264 1.83086 A6 1.85350 -0.00105 0.00000 -0.02284 -0.02264 1.83086 A7 0.64705 0.00016 0.00000 0.00975 0.00975 0.65680 A8 0.64705 0.00026 0.00000 0.00988 0.00975 0.65680 A9 0.64705 0.00026 0.00000 0.00988 0.00975 0.65680 A10 3.14159 0.00004 0.00000 0.00004 0.00000 3.14159 A11 3.14159 -0.00008 0.00000 -0.00006 0.00000 3.14159 D1 2.24142 0.00234 0.00000 0.06116 0.06215 2.30357 D2 -2.09440 0.00035 0.00000 0.00045 0.00000 -2.09440 D3 2.09440 0.00017 0.00000 0.00022 0.00000 2.09440 D4 -1.11098 0.00013 0.00000 -0.00180 -0.00205 -1.11303 D5 -2.09440 -0.00017 0.00000 -0.00022 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.002341 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.060833 0.001800 NO RMS Displacement 0.017377 0.001200 NO Predicted change in Energy=-2.081527D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000406 1.046942 -0.757432 2 1 0 0.906882 -0.523119 -0.757432 3 1 0 -0.906475 -0.523823 -0.757432 4 6 0 0.000000 0.000000 -0.478850 5 17 0 0.000000 0.000000 -3.366363 6 35 0 0.000000 0.000000 1.671150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.813357 0.000000 3 H 1.813357 1.813357 0.000000 4 C 1.083372 1.083372 1.083372 0.000000 5 Cl 2.811157 2.811157 2.811157 2.887512 0.000000 6 Br 2.644636 2.644636 2.644636 2.150000 5.037512 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.046942 -0.693771 2 1 0 -0.906678 0.523471 -0.693771 3 1 0 0.906678 0.523471 -0.693771 4 6 0 0.000000 0.000000 -0.415189 5 17 0 0.000000 0.000000 -3.302702 6 35 0 0.000000 0.000000 1.734811 --------------------------------------------------------------------- Rotational constants (GHZ): 152.4984835 0.8118133 0.8118133 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 41.0045197680 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 774. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.89D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) 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 symmetry-blocked form, NReq=987799. 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) = -68.0975624446 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.3673 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 774. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000018 -0.000046502 0.000097984 2 1 -0.000040281 0.000023236 0.000097984 3 1 0.000040263 0.000023267 0.000097984 4 6 -0.000000000 0.000000000 -0.005831689 5 17 -0.000000000 -0.000000000 0.000114022 6 35 0.000000000 -0.000000000 0.005423714 ------------------------------------------------------------------- Cartesian Forces: Max 0.005831689 RMS 0.001877847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005423714 RMS 0.001108006 Search for a local minimum. Step number 2 out of a maximum of 34 on scan point 2 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.14D-04 DEPred=-2.08D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 8.5889D-01 4.5923D-01 Trust test= 1.03D+00 RLast= 1.53D-01 DXMaxT set to 5.11D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00421 0.01647 0.01678 0.03567 0.06100 Eigenvalues --- 0.06425 0.10665 0.11132 0.32011 0.33938 Eigenvalues --- 0.353491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.98982890D-07 EMin= 4.20683153D-03 Quartic linear search produced a step of 0.06145. Iteration 1 RMS(Cart)= 0.00156731 RMS(Int)= 0.00001966 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00001965 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.17D-05 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04728 -0.00006 -0.00009 -0.00025 -0.00033 2.04694 R2 5.31232 -0.00001 -0.00289 -0.00348 -0.00637 5.30595 R3 2.04728 -0.00006 -0.00009 -0.00025 -0.00033 2.04694 R4 5.31232 -0.00001 -0.00289 -0.00348 -0.00637 5.30595 R5 2.04728 -0.00007 -0.00009 -0.00025 -0.00033 2.04694 R6 5.31232 -0.00001 -0.00289 -0.00349 -0.00637 5.30595 R7 5.45661 -0.00010 -0.00615 -0.00317 -0.00931 5.44729 R8 4.06291 0.00542 -0.00000 0.00000 0.00000 4.06291 A1 1.98320 0.00002 0.00117 -0.00017 0.00092 1.98413 A2 1.98320 0.00004 0.00117 -0.00022 0.00092 1.98413 A3 1.83086 -0.00004 -0.00139 0.00025 -0.00114 1.82972 A4 1.98320 0.00004 0.00117 -0.00022 0.00092 1.98413 A5 1.83086 -0.00004 -0.00139 0.00025 -0.00114 1.82972 A6 1.83086 -0.00005 -0.00139 0.00026 -0.00114 1.82972 A7 0.65680 -0.00002 0.00060 0.00032 0.00091 0.65771 A8 0.65680 -0.00001 0.00060 0.00032 0.00091 0.65771 A9 0.65680 -0.00001 0.00060 0.00032 0.00091 0.65771 A10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A11 3.14159 -0.00000 0.00000 0.00001 -0.00000 3.14159 D1 2.30357 0.00012 0.00382 -0.00068 0.00318 2.30675 D2 -2.09440 0.00002 0.00000 -0.00003 0.00000 -2.09440 D3 2.09440 0.00001 0.00000 -0.00002 0.00000 2.09440 D4 -1.11303 0.00001 -0.00013 -0.00008 -0.00019 -1.11322 D5 -2.09440 -0.00001 0.00000 0.00001 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.006595 0.001800 NO RMS Displacement 0.001567 0.001200 NO Predicted change in Energy=-8.361925D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000407 1.047088 -0.757635 2 1 0 0.907008 -0.523192 -0.757635 3 1 0 -0.906601 -0.523896 -0.757635 4 6 0 0.000000 0.000000 -0.480289 5 17 0 0.000000 0.000000 -3.362873 6 35 0 0.000000 0.000000 1.669711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.813609 0.000000 3 H 1.813609 1.813609 0.000000 4 C 1.083196 1.083196 1.083196 0.000000 5 Cl 2.807785 2.807785 2.807785 2.882584 0.000000 6 Br 2.643558 2.643558 2.643558 2.150000 5.032584 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.047088 -0.693969 2 1 0 -0.906805 0.523544 -0.693969 3 1 0 0.906805 0.523544 -0.693969 4 6 0 0.000000 0.000000 -0.416624 5 17 0 0.000000 0.000000 -3.299207 6 35 0 0.000000 0.000000 1.733376 --------------------------------------------------------------------- Rotational constants (GHZ): 152.4560328 0.8133573 0.8133573 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 41.0304913830 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 774. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.89D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=987799. 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) = -68.0975632592 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.3673 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 774. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000001 0.000002834 0.000007114 2 1 0.000002454 -0.000001416 0.000007114 3 1 -0.000002453 -0.000001418 0.000007114 4 6 -0.000000000 0.000000000 -0.005703888 5 17 -0.000000000 -0.000000000 -0.000014537 6 35 -0.000000000 -0.000000000 0.005697084 ------------------------------------------------------------------- Cartesian Forces: Max 0.005703888 RMS 0.001900168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005697084 RMS 0.001162914 Search for a local minimum. Step number 3 out of a maximum of 34 on scan point 2 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.15D-07 DEPred=-8.36D-07 R= 9.74D-01 Trust test= 9.74D-01 RLast= 1.51D-02 DXMaxT set to 5.11D-01 ITU= 0 1 0 Eigenvalues --- 0.00454 0.01647 0.01678 0.03404 0.06072 Eigenvalues --- 0.06437 0.10651 0.11129 0.32010 0.33952 Eigenvalues --- 0.353461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.66011104D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89657 0.10343 Iteration 1 RMS(Cart)= 0.00016468 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.16D-07 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04694 0.00000 0.00003 -0.00003 0.00000 2.04695 R2 5.30595 0.00000 0.00066 0.00020 0.00086 5.30680 R3 2.04694 0.00000 0.00003 -0.00003 0.00000 2.04695 R4 5.30595 0.00000 0.00066 0.00020 0.00086 5.30680 R5 2.04694 0.00000 0.00003 -0.00003 0.00000 2.04695 R6 5.30595 0.00000 0.00066 0.00020 0.00086 5.30680 R7 5.44729 0.00000 0.00096 -0.00015 0.00082 5.44811 R8 4.06291 0.00570 -0.00000 0.00000 0.00000 4.06291 A1 1.98413 0.00000 -0.00010 0.00014 0.00004 1.98417 A2 1.98413 0.00000 -0.00010 0.00013 0.00004 1.98417 A3 1.82972 -0.00000 0.00012 -0.00017 -0.00005 1.82968 A4 1.98413 0.00000 -0.00010 0.00013 0.00004 1.98417 A5 1.82972 -0.00000 0.00012 -0.00017 -0.00005 1.82968 A6 1.82972 -0.00000 0.00012 -0.00017 -0.00005 1.82968 A7 0.65771 -0.00000 -0.00009 -0.00001 -0.00010 0.65761 A8 0.65771 -0.00000 -0.00009 -0.00001 -0.00010 0.65761 A9 0.65771 -0.00000 -0.00009 -0.00001 -0.00010 0.65761 A10 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 A11 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D1 2.30675 0.00000 -0.00033 0.00046 0.00014 2.30689 D2 -2.09440 0.00000 0.00000 -0.00000 0.00000 -2.09440 D3 2.09440 0.00000 0.00000 -0.00000 0.00000 2.09440 D4 -1.11322 0.00000 0.00002 0.00000 0.00002 -1.11320 D5 -2.09440 -0.00000 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000729 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-7.072248D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0832 -DE/DX = 0.0 ! ! R2 R(1,5) 2.8078 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0832 -DE/DX = 0.0 ! ! R4 R(2,5) 2.8078 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0832 -DE/DX = 0.0 ! ! R6 R(3,5) 2.8078 -DE/DX = 0.0 ! ! R7 R(4,5) 2.8826 -DE/DX = 0.0 ! ! R8 R(4,6) 2.15 -DE/DX = 0.0057 ! ! A1 A(1,4,2) 113.6821 -DE/DX = 0.0 ! ! A2 A(1,4,3) 113.6821 -DE/DX = 0.0 ! ! A3 A(1,4,6) 104.8354 -DE/DX = 0.0 ! ! A4 A(2,4,3) 113.6821 -DE/DX = 0.0 ! ! A5 A(2,4,6) 104.8354 -DE/DX = 0.0 ! ! A6 A(3,4,6) 104.8354 -DE/DX = 0.0 ! ! A7 A(1,5,2) 37.6842 -DE/DX = 0.0 ! ! A8 A(1,5,3) 37.6842 -DE/DX = 0.0 ! ! A9 A(2,5,3) 37.6842 -DE/DX = 0.0 ! ! A10 L(5,4,6,1,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(5,4,6,1,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,4,3,2) 132.1673 -DE/DX = 0.0 ! ! D2 D(1,4,6,2) -120.0 -DE/DX = 0.0 ! ! D3 D(1,4,6,3) 120.0 -DE/DX = 0.0 ! ! D4 D(1,5,3,2) -63.7828 -DE/DX = 0.0 ! ! D5 D(2,4,6,3) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01760648 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000407 1.047102 -0.765871 2 1 0 0.907020 -0.523199 -0.765871 3 1 0 -0.906614 -0.523903 -0.765871 4 6 0 -0.000000 0.000000 -0.488576 5 17 0 0.000000 0.000000 -3.371592 6 35 0 0.000000 0.000000 1.711424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.813634 0.000000 3 H 1.813634 1.813634 0.000000 4 C 1.083197 1.083197 1.083197 0.000000 5 Cl 2.808239 2.808239 2.808239 2.883016 0.000000 6 Br 2.689501 2.689501 2.689501 2.200000 5.083016 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3[C3(ClCBr),X(H3)] Deg. of freedom 4 Full point group C3 NOp 3 Omega: Change in point group or standard orientation. Old FWG=C03V [C3(Cl1C1Br1),3SGV(H1)] New FWG=C03 [C3(Cl1C1Br1),X(H3)] 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 -1.047102 -0.000407 -0.722489 2 1 0 0.523199 0.907020 -0.722489 3 1 0 0.523903 -0.906614 -0.722489 4 6 0 0.000000 0.000000 -0.445194 5 17 0 0.000000 0.000000 -3.328210 6 35 0 0.000000 0.000000 1.754806 --------------------------------------------------------------------- Rotational constants (GHZ): 152.4519070 0.7967104 0.7967104 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 40.6708053868 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 3 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 774. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.92D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.707244 0.000000 0.000000 0.706969 Ang= 89.98 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) Virtual (A) (E) (E) (A) (A) (A) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) Keep R1 ints in memory in canonical form, NReq=986309. 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) = -68.0977135791 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.3682 3 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 774. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000001759 0.000821375 0.001811963 2 1 0.000709763 -0.000412037 0.001812343 3 1 -0.000711521 -0.000408992 0.001812351 4 6 -0.000000003 0.000000812 -0.004467730 5 17 0.000000001 0.000000108 0.001239566 6 35 0.000000002 -0.000001266 -0.002208493 ------------------------------------------------------------------- Cartesian Forces: Max 0.004467730 RMS 0.001457714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002309494 RMS 0.000863286 Search for a local minimum. Step number 1 out of a maximum of 34 on scan point 3 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00454 0.01647 0.01678 0.03404 0.06072 Eigenvalues --- 0.06437 0.10651 0.11128 0.32010 0.33953 Eigenvalues --- 0.353461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.05257497D-04 EMin= 4.54312829D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01736229 RMS(Int)= 0.00040298 Iteration 2 RMS(Cart)= 0.00019629 RMS(Int)= 0.00033628 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00033628 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.11D-04 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04695 0.00026 0.00000 -0.00171 -0.00166 2.04529 R2 5.30680 0.00019 0.00000 -0.04494 -0.04506 5.26175 R3 2.04695 0.00026 0.00000 -0.00171 -0.00166 2.04529 R4 5.30680 0.00018 0.00000 -0.04500 -0.04506 5.26175 R5 2.04695 0.00019 0.00000 -0.00171 -0.00166 2.04529 R6 5.30680 0.00025 0.00000 -0.04498 -0.04506 5.26175 R7 5.44811 -0.00174 0.00000 -0.09973 -0.09957 5.34854 R8 4.15740 -0.00221 0.00000 0.00000 -0.00000 4.15740 A1 1.98417 0.00039 0.00000 0.01894 0.01827 2.00244 A2 1.98417 0.00088 0.00000 0.01913 0.01827 2.00244 A3 1.82968 -0.00083 0.00000 -0.02350 -0.02342 1.80626 A4 1.98417 0.00088 0.00000 0.01912 0.01827 2.00244 A5 1.82968 -0.00083 0.00000 -0.02352 -0.02342 1.80626 A6 1.82968 -0.00098 0.00000 -0.02353 -0.02342 1.80626 A7 0.65761 0.00015 0.00000 0.00944 0.00937 0.66698 A8 0.65761 0.00024 0.00000 0.00947 0.00937 0.66698 A9 0.65761 0.00024 0.00000 0.00948 0.00937 0.66698 A10 3.14159 0.00004 0.00000 0.00003 0.00000 3.14159 A11 3.14159 -0.00006 0.00000 -0.00000 0.00000 3.14159 D1 2.30689 0.00231 0.00000 0.06575 0.06668 2.37356 D2 -2.09440 0.00032 0.00000 0.00013 0.00000 -2.09440 D3 2.09440 0.00016 0.00000 0.00007 0.00000 2.09440 D4 -1.11320 0.00012 0.00000 -0.00194 -0.00201 -1.11520 D5 -2.09440 -0.00016 0.00000 -0.00006 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.002309 0.000450 NO RMS Force 0.000752 0.000300 NO Maximum Displacement 0.059536 0.001800 NO RMS Displacement 0.017317 0.001200 NO Predicted change in Energy=-2.070735D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000306 1.052454 -0.762258 2 1 0 0.911605 -0.525962 -0.762258 3 1 0 -0.911299 -0.526492 -0.762258 4 6 0 0.000000 0.000000 -0.509761 5 17 0 0.000000 0.000000 -3.340087 6 35 0 0.000000 0.000000 1.690239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.822904 0.000000 3 H 1.822904 1.822904 0.000000 4 C 1.082319 1.082319 1.082319 0.000000 5 Cl 2.784396 2.784396 2.784396 2.830326 0.000000 6 Br 2.668783 2.668783 2.668783 2.200000 5.030326 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Omega: Change in point group or standard orientation. Old FWG=C03 [C3(Cl1C1Br1),X(H3)] New FWG=C03V [C3(Cl1C1Br1),3SGV(H1)] Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.052454 -0.713595 2 1 0 -0.911452 0.526227 -0.713595 3 1 0 0.911452 0.526227 -0.713595 4 6 0 0.000000 0.000000 -0.461098 5 17 0 0.000000 0.000000 -3.291424 6 35 0 0.000000 0.000000 1.738902 --------------------------------------------------------------------- Rotational constants (GHZ): 150.9052846 0.8130122 0.8130122 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 40.9363933241 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 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= 1.94D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707244 -0.000000 0.000000 -0.706969 Ang= -89.98 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) 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 symmetry-blocked form, NReq=987799. 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) = -68.0979330471 A.U. after 12 cycles NFock= 12 Conv=0.86D-09 -V/T= 2.3679 6 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=1 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 -0.000000017 0.000058566 0.000120613 2 1 0.000050728 -0.000029268 0.000120613 3 1 -0.000050711 -0.000029298 0.000120613 4 6 -0.000000000 0.000000000 -0.002525607 5 17 -0.000000000 -0.000000000 0.000162539 6 35 0.000000000 -0.000000000 0.002001228 ------------------------------------------------------------------- Cartesian Forces: Max 0.002525607 RMS 0.000762451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002001228 RMS 0.000412494 Search for a local minimum. Step number 2 out of a maximum of 34 on scan point 3 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.19D-04 DEPred=-2.07D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 8.5889D-01 4.5864D-01 Trust test= 1.06D+00 RLast= 1.53D-01 DXMaxT set to 5.11D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00450 0.01649 0.01679 0.03226 0.06291 Eigenvalues --- 0.06679 0.10663 0.11056 0.31978 0.33862 Eigenvalues --- 0.353131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.98857096D-07 EMin= 4.50172321D-03 Quartic linear search produced a step of 0.09456. Iteration 1 RMS(Cart)= 0.00215194 RMS(Int)= 0.00003385 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00003380 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003380 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.47D-05 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04529 0.00002 -0.00016 0.00001 -0.00014 2.04515 R2 5.26175 -0.00000 -0.00426 -0.00379 -0.00805 5.25369 R3 2.04529 0.00002 -0.00016 0.00001 -0.00014 2.04515 R4 5.26175 -0.00000 -0.00426 -0.00378 -0.00805 5.25369 R5 2.04529 0.00002 -0.00016 0.00001 -0.00014 2.04515 R6 5.26175 0.00000 -0.00426 -0.00379 -0.00805 5.25369 R7 5.34854 -0.00015 -0.00942 -0.00339 -0.01279 5.33575 R8 4.15740 0.00200 -0.00000 0.00000 0.00000 4.15740 A1 2.00244 0.00003 0.00173 -0.00022 0.00141 2.00384 A2 2.00244 0.00006 0.00173 -0.00025 0.00141 2.00384 A3 1.80626 -0.00006 -0.00221 0.00032 -0.00188 1.80438 A4 2.00244 0.00006 0.00173 -0.00025 0.00141 2.00384 A5 1.80626 -0.00006 -0.00221 0.00032 -0.00188 1.80438 A6 1.80626 -0.00007 -0.00221 0.00033 -0.00188 1.80438 A7 0.66698 0.00001 0.00089 0.00045 0.00133 0.66831 A8 0.66698 0.00002 0.00089 0.00045 0.00133 0.66831 A9 0.66698 0.00002 0.00089 0.00045 0.00133 0.66831 A10 3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 A11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D1 2.37356 0.00018 0.00630 -0.00092 0.00546 2.37903 D2 -2.09440 0.00002 0.00000 -0.00002 0.00000 -2.09440 D3 2.09440 0.00001 0.00000 -0.00001 0.00000 2.09440 D4 -1.11520 0.00001 -0.00019 -0.00011 -0.00029 -1.11549 D5 -2.09440 -0.00001 0.00000 0.00001 -0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.008768 0.001800 NO RMS Displacement 0.002152 0.001200 NO Predicted change in Energy=-1.775294D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000306 1.052856 -0.762386 2 1 0 0.911953 -0.526163 -0.762386 3 1 0 -0.911647 -0.526693 -0.762386 4 6 0 0.000000 0.000000 -0.511888 5 17 0 0.000000 0.000000 -3.335447 6 35 0 0.000000 0.000000 1.688112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.823599 0.000000 3 H 1.823599 1.823599 0.000000 4 C 1.082245 1.082245 1.082245 0.000000 5 Cl 2.780135 2.780135 2.780135 2.823559 0.000000 6 Br 2.667104 2.667104 2.667104 2.200000 5.023559 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.052856 -0.713579 2 1 0 -0.911800 0.526428 -0.713579 3 1 0 0.911800 0.526428 -0.713579 4 6 0 0.000000 0.000000 -0.463082 5 17 0 0.000000 0.000000 -3.286641 6 35 0 0.000000 0.000000 1.736918 --------------------------------------------------------------------- Rotational constants (GHZ): 150.7902221 0.8151344 0.8151344 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 40.9711681896 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 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= 1.94D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=987799. 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) = -68.0979347930 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.3678 6 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=1 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 -0.000000001 0.000003331 0.000013970 2 1 0.000002885 -0.000001664 0.000013970 3 1 -0.000002884 -0.000001666 0.000013970 4 6 -0.000000000 0.000000000 -0.002438134 5 17 -0.000000000 -0.000000000 -0.000020192 6 35 0.000000000 -0.000000000 0.002416418 ------------------------------------------------------------------- Cartesian Forces: Max 0.002438134 RMS 0.000809135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002416418 RMS 0.000493262 Search for a local minimum. Step number 3 out of a maximum of 34 on scan point 3 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.75D-06 DEPred=-1.78D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 8.5889D-01 6.0737D-02 Trust test= 9.83D-01 RLast= 2.02D-02 DXMaxT set to 5.11D-01 ITU= 1 1 0 Eigenvalues --- 0.00492 0.01650 0.01679 0.03007 0.06282 Eigenvalues --- 0.06699 0.10654 0.11050 0.31973 0.33850 Eigenvalues --- 0.353091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.59455458D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90855 0.09145 Iteration 1 RMS(Cart)= 0.00021498 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.85D-06 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04515 -0.00000 0.00001 -0.00002 -0.00001 2.04514 R2 5.25369 0.00001 0.00074 0.00040 0.00114 5.25483 R3 2.04515 -0.00000 0.00001 -0.00002 -0.00001 2.04514 R4 5.25369 0.00001 0.00074 0.00040 0.00114 5.25483 R5 2.04515 -0.00000 0.00001 -0.00002 -0.00001 2.04514 R6 5.25369 0.00001 0.00074 0.00040 0.00114 5.25483 R7 5.33575 0.00000 0.00117 -0.00020 0.00097 5.33672 R8 4.15740 0.00242 -0.00000 0.00000 0.00000 4.15740 A1 2.00384 0.00000 -0.00013 0.00022 0.00009 2.00393 A2 2.00384 0.00000 -0.00013 0.00022 0.00009 2.00393 A3 1.80438 -0.00000 0.00017 -0.00029 -0.00012 1.80426 A4 2.00384 0.00000 -0.00013 0.00022 0.00009 2.00393 A5 1.80438 -0.00000 0.00017 -0.00029 -0.00012 1.80426 A6 1.80438 -0.00000 0.00017 -0.00029 -0.00012 1.80426 A7 0.66831 -0.00000 -0.00012 -0.00001 -0.00013 0.66817 A8 0.66831 -0.00000 -0.00012 -0.00001 -0.00013 0.66817 A9 0.66831 -0.00000 -0.00012 -0.00001 -0.00013 0.66817 A10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D1 2.37903 0.00001 -0.00050 0.00085 0.00035 2.37937 D2 -2.09440 0.00000 0.00000 -0.00000 0.00000 -2.09440 D3 2.09440 0.00000 0.00000 -0.00000 0.00000 2.09440 D4 -1.11549 0.00000 0.00003 0.00000 0.00003 -1.11546 D5 -2.09440 -0.00000 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000928 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-1.505223D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0822 -DE/DX = 0.0 ! ! R2 R(1,5) 2.7801 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0822 -DE/DX = 0.0 ! ! R4 R(2,5) 2.7801 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0822 -DE/DX = 0.0 ! ! R6 R(3,5) 2.7801 -DE/DX = 0.0 ! ! R7 R(4,5) 2.8236 -DE/DX = 0.0 ! ! R8 R(4,6) 2.2 -DE/DX = 0.0024 ! ! A1 A(1,4,2) 114.8118 -DE/DX = 0.0 ! ! A2 A(1,4,3) 114.8118 -DE/DX = 0.0 ! ! A3 A(1,4,6) 103.3831 -DE/DX = 0.0 ! ! A4 A(2,4,3) 114.8118 -DE/DX = 0.0 ! ! A5 A(2,4,6) 103.3831 -DE/DX = 0.0 ! ! A6 A(3,4,6) 103.3831 -DE/DX = 0.0 ! ! A7 A(1,5,2) 38.2912 -DE/DX = 0.0 ! ! A8 A(1,5,3) 38.2912 -DE/DX = 0.0 ! ! A9 A(2,5,3) 38.2912 -DE/DX = 0.0 ! ! A10 L(5,4,6,1,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(5,4,6,1,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,4,3,2) 136.3081 -DE/DX = 0.0 ! ! D2 D(1,4,6,2) -120.0 -DE/DX = 0.0 ! ! D3 D(1,4,6,3) 120.0 -DE/DX = 0.0 ! ! D4 D(1,5,3,2) -63.913 -DE/DX = 0.0 ! ! D5 D(2,4,6,3) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01760648 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000306 1.052882 -0.770570 2 1 0 0.911976 -0.526176 -0.770570 3 1 0 -0.911670 -0.526706 -0.770570 4 6 0 0.000000 0.000000 -0.520199 5 17 0 0.000000 0.000000 -3.344272 6 35 0 0.000000 0.000000 1.729801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.823646 0.000000 3 H 1.823646 1.823646 0.000000 4 C 1.082242 1.082242 1.082242 0.000000 5 Cl 2.780738 2.780738 2.780738 2.824072 0.000000 6 Br 2.713009 2.713009 2.713009 2.250000 5.074072 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3[C3(ClCBr),X(H3)] Deg. of freedom 4 Full point group C3 NOp 3 Omega: Change in point group or standard orientation. Old FWG=C03V [C3(Cl1C1Br1),3SGV(H1)] New FWG=C03 [C3(Cl1C1Br1),X(H3)] 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 -1.052882 -0.000306 -0.742004 2 1 0 0.526176 0.911976 -0.742004 3 1 0 0.526706 -0.911670 -0.742004 4 6 0 0.000000 0.000000 -0.491634 5 17 0 0.000000 0.000000 -3.315706 6 35 0 0.000000 0.000000 1.758366 --------------------------------------------------------------------- Rotational constants (GHZ): 150.7825296 0.7983646 0.7983646 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 40.6224910110 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 3 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= 1.96D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gscan.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.707209 0.000000 -0.000000 0.707004 Ang= 89.98 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) Virtual (A) (E) (E) (A) (A) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) Keep R1 ints in memory in canonical form, NReq=986309. 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) = -68.0978331585 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.3686 3 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=1 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 0.000001777 0.000737928 0.001733735 2 1 0.000637572 -0.000370252 0.001733930 3 1 -0.000639348 -0.000367175 0.001733936 4 6 -0.000000004 0.000001022 -0.002176333 5 17 0.000000001 -0.000000007 0.001287501 6 35 0.000000002 -0.000001515 -0.004312769 ------------------------------------------------------------------- Cartesian Forces: Max 0.004312769 RMS 0.001407217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004312769 RMS 0.001125650 Search for a local minimum. Step number 1 out of a maximum of 34 on scan point 4 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00492 0.01650 0.01679 0.03007 0.06283 Eigenvalues --- 0.06700 0.10654 0.11050 0.31973 0.33850 Eigenvalues --- 0.353091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.18126164D-04 EMin= 4.92002210D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01776044 RMS(Int)= 0.00047072 Iteration 2 RMS(Cart)= 0.00022216 RMS(Int)= 0.00039784 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00039784 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.21D-05 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04514 0.00025 0.00000 -0.00177 -0.00169 2.04345 R2 5.25483 0.00015 0.00000 -0.04264 -0.04276 5.21207 R3 2.04514 0.00025 0.00000 -0.00177 -0.00169 2.04345 R4 5.25483 0.00014 0.00000 -0.04271 -0.04276 5.21207 R5 2.04514 0.00019 0.00000 -0.00177 -0.00169 2.04345 R6 5.25483 0.00020 0.00000 -0.04272 -0.04276 5.21207 R7 5.33672 -0.00167 0.00000 -0.10127 -0.10107 5.23566 R8 4.25188 -0.00431 0.00000 0.00000 -0.00000 4.25188 A1 2.00393 0.00032 0.00000 0.01897 0.01794 2.02187 A2 2.00393 0.00076 0.00000 0.01885 0.01794 2.02187 A3 1.80426 -0.00079 0.00000 -0.02540 -0.02530 1.77896 A4 2.00393 0.00076 0.00000 0.01885 0.01794 2.02187 A5 1.80426 -0.00079 0.00000 -0.02542 -0.02530 1.77896 A6 1.80426 -0.00091 0.00000 -0.02536 -0.02530 1.77896 A7 0.66817 0.00014 0.00000 0.00925 0.00911 0.67728 A8 0.66817 0.00022 0.00000 0.00922 0.00911 0.67728 A9 0.66817 0.00022 0.00000 0.00923 0.00911 0.67728 A10 3.14159 0.00003 0.00000 0.00002 0.00000 3.14159 A11 3.14159 -0.00005 0.00000 0.00003 0.00000 3.14159 D1 2.37937 0.00228 0.00000 0.07378 0.07474 2.45411 D2 -2.09440 0.00029 0.00000 -0.00007 -0.00000 -2.09440 D3 2.09440 0.00015 0.00000 -0.00003 0.00000 2.09440 D4 -1.11546 0.00010 0.00000 -0.00204 -0.00199 -1.11745 D5 -2.09440 -0.00015 0.00000 0.00004 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.002275 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.058815 0.001800 NO RMS Displacement 0.017714 0.001200 NO Predicted change in Energy=-2.139538D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000305 1.058006 -0.766032 2 1 0 0.916412 -0.528739 -0.766032 3 1 0 -0.916107 -0.529267 -0.766032 4 6 0 0.000000 0.000000 -0.542557 5 17 0 0.000000 0.000000 -3.313148 6 35 0 0.000000 0.000000 1.707443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.832519 0.000000 3 H 1.832519 1.832519 0.000000 4 C 1.081350 1.081350 1.081350 0.000000 5 Cl 2.758111 2.758111 2.758111 2.770591 0.000000 6 Br 2.690252 2.690252 2.690252 2.250000 5.020591 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Omega: Change in point group or standard orientation. Old FWG=C03 [C3(Cl1C1Br1),X(H3)] New FWG=C03V [C3(Cl1C1Br1),3SGV(H1)] Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.058006 -0.731336 2 1 0 -0.916260 0.529003 -0.731336 3 1 0 0.916260 0.529003 -0.731336 4 6 0 0.000000 0.000000 -0.507861 5 17 0 0.000000 0.000000 -3.278452 6 35 0 0.000000 0.000000 1.742139 --------------------------------------------------------------------- Rotational constants (GHZ): 149.3258049 0.8149437 0.8149437 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 40.8993230370 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 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= 1.98D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.707209 -0.000000 0.000000 -0.707004 Ang= -89.98 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) 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 symmetry-blocked form, NReq=987799. 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) = -68.0980600025 A.U. after 12 cycles NFock= 12 Conv=0.87D-09 -V/T= 2.3683 6 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=1 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 -0.000000012 0.000043240 0.000100981 2 1 0.000037454 -0.000021609 0.000100981 3 1 -0.000037441 -0.000021631 0.000100981 4 6 -0.000000000 0.000000000 -0.000538804 5 17 -0.000000000 -0.000000000 0.000205562 6 35 0.000000000 -0.000000000 0.000030298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538804 RMS 0.000143311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170247 RMS 0.000054952 Search for a local minimum. Step number 2 out of a maximum of 34 on scan point 4 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.27D-04 DEPred=-2.14D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 8.5889D-01 4.6892D-01 Trust test= 1.06D+00 RLast= 1.56D-01 DXMaxT set to 5.11D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00482 0.01651 0.01679 0.02878 0.06516 Eigenvalues --- 0.06956 0.10649 0.10966 0.31932 0.33744 Eigenvalues --- 0.352701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.35233613D-07 EMin= 4.81927518D-03 Quartic linear search produced a step of 0.09924. Iteration 1 RMS(Cart)= 0.00254588 RMS(Int)= 0.00004181 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00004176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004176 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.08D-05 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04345 0.00002 -0.00017 -0.00000 -0.00016 2.04329 R2 5.21207 -0.00002 -0.00424 -0.00575 -0.01000 5.20207 R3 2.04345 0.00002 -0.00017 -0.00000 -0.00016 2.04329 R4 5.21207 -0.00002 -0.00424 -0.00575 -0.01000 5.20207 R5 2.04345 0.00002 -0.00017 -0.00000 -0.00016 2.04329 R6 5.21207 -0.00002 -0.00424 -0.00575 -0.01000 5.20207 R7 5.23566 -0.00015 -0.01003 -0.00512 -0.01513 5.22053 R8 4.25188 0.00003 -0.00000 0.00000 0.00000 4.25188 A1 2.02187 0.00002 0.00178 -0.00032 0.00134 2.02321 A2 2.02187 0.00005 0.00178 -0.00035 0.00134 2.02321 A3 1.77896 -0.00006 -0.00251 0.00051 -0.00199 1.77697 A4 2.02187 0.00005 0.00178 -0.00035 0.00134 2.02321 A5 1.77896 -0.00006 -0.00251 0.00051 -0.00199 1.77697 A6 1.77896 -0.00006 -0.00251 0.00051 -0.00199 1.77697 A7 0.67728 0.00001 0.00090 0.00071 0.00159 0.67888 A8 0.67728 0.00002 0.00090 0.00070 0.00159 0.67888 A9 0.67728 0.00002 0.00090 0.00070 0.00159 0.67888 A10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D1 2.45411 0.00017 0.00742 -0.00152 0.00599 2.46010 D2 -2.09440 0.00002 0.00000 -0.00002 0.00000 -2.09440 D3 2.09440 0.00001 0.00000 -0.00001 0.00000 2.09440 D4 -1.11745 0.00001 -0.00020 -0.00016 -0.00035 -1.11780 D5 -2.09440 -0.00001 -0.00000 0.00001 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.010599 0.001800 NO RMS Displacement 0.002546 0.001200 NO Predicted change in Energy=-2.171069D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000305 1.058363 -0.766305 2 1 0 0.916722 -0.528918 -0.766305 3 1 0 -0.916417 -0.529446 -0.766305 4 6 0 0.000000 0.000000 -0.544953 5 17 0 0.000000 0.000000 -3.307539 6 35 0 0.000000 0.000000 1.705047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.833139 0.000000 3 H 1.833139 1.833139 0.000000 4 C 1.081263 1.081263 1.081263 0.000000 5 Cl 2.752817 2.752817 2.752817 2.762586 0.000000 6 Br 2.688440 2.688440 2.688440 2.250000 5.012586 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.058363 -0.731548 2 1 0 -0.916569 0.529182 -0.731548 3 1 0 0.916569 0.529182 -0.731548 4 6 0 0.000000 0.000000 -0.510197 5 17 0 0.000000 0.000000 -3.272782 6 35 0 0.000000 0.000000 1.739803 --------------------------------------------------------------------- Rotational constants (GHZ): 149.2249106 0.8174571 0.8174571 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 40.9417612066 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 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= 1.98D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=987799. 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) = -68.0980620718 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.3682 6 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=1 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 -0.000000001 0.000002764 0.000022724 2 1 0.000002394 -0.000001381 0.000022724 3 1 -0.000002394 -0.000001383 0.000022724 4 6 -0.000000000 0.000000000 -0.000516415 5 17 -0.000000000 -0.000000000 -0.000037286 6 35 -0.000000000 -0.000000000 0.000485527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516415 RMS 0.000167562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000485527 RMS 0.000099283 Search for a local minimum. Step number 3 out of a maximum of 34 on scan point 4 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.07D-06 DEPred=-2.17D-06 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 8.5889D-01 7.2864D-02 Trust test= 9.53D-01 RLast= 2.43D-02 DXMaxT set to 5.11D-01 ITU= 1 1 0 Eigenvalues --- 0.00555 0.01652 0.01679 0.02603 0.06514 Eigenvalues --- 0.06977 0.10643 0.10959 0.31927 0.33737 Eigenvalues --- 0.352651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.52920358D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87336 0.12664 Iteration 1 RMS(Cart)= 0.00034690 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.15D-06 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04329 -0.00000 0.00002 -0.00003 -0.00001 2.04328 R2 5.20207 0.00001 0.00127 0.00056 0.00183 5.20390 R3 2.04329 -0.00000 0.00002 -0.00003 -0.00001 2.04328 R4 5.20207 0.00001 0.00127 0.00056 0.00183 5.20390 R5 2.04329 -0.00000 0.00002 -0.00003 -0.00001 2.04328 R6 5.20207 0.00001 0.00127 0.00056 0.00183 5.20390 R7 5.22053 0.00000 0.00192 -0.00034 0.00157 5.22210 R8 4.25188 0.00049 -0.00000 0.00000 0.00000 4.25188 A1 2.02321 0.00000 -0.00017 0.00030 0.00013 2.02334 A2 2.02321 0.00000 -0.00017 0.00029 0.00013 2.02334 A3 1.77697 -0.00000 0.00025 -0.00044 -0.00019 1.77678 A4 2.02321 0.00000 -0.00017 0.00029 0.00013 2.02334 A5 1.77697 -0.00000 0.00025 -0.00044 -0.00019 1.77678 A6 1.77697 -0.00001 0.00025 -0.00044 -0.00019 1.77678 A7 0.67888 -0.00000 -0.00020 -0.00002 -0.00022 0.67865 A8 0.67888 -0.00000 -0.00020 -0.00002 -0.00022 0.67865 A9 0.67888 -0.00000 -0.00020 -0.00002 -0.00022 0.67865 A10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D1 2.46010 0.00001 -0.00076 0.00133 0.00057 2.46067 D2 -2.09440 0.00000 0.00000 -0.00001 0.00000 -2.09440 D3 2.09440 0.00000 0.00000 -0.00000 -0.00000 2.09440 D4 -1.11780 0.00000 0.00004 0.00000 0.00005 -1.11775 D5 -2.09440 -0.00000 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001501 0.001800 YES RMS Displacement 0.000347 0.001200 YES Predicted change in Energy=-4.252128D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0813 -DE/DX = 0.0 ! ! R2 R(1,5) 2.7528 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0813 -DE/DX = 0.0 ! ! R4 R(2,5) 2.7528 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0813 -DE/DX = 0.0 ! ! R6 R(3,5) 2.7528 -DE/DX = 0.0 ! ! R7 R(4,5) 2.7626 -DE/DX = 0.0 ! ! R8 R(4,6) 2.25 -DE/DX = 0.0005 ! ! A1 A(1,4,2) 115.9214 -DE/DX = 0.0 ! ! A2 A(1,4,3) 115.9214 -DE/DX = 0.0 ! ! A3 A(1,4,6) 101.8129 -DE/DX = 0.0 ! ! A4 A(2,4,3) 115.9214 -DE/DX = 0.0 ! ! A5 A(2,4,6) 101.8129 -DE/DX = 0.0 ! ! A6 A(3,4,6) 101.8129 -DE/DX = 0.0 ! ! A7 A(1,5,2) 38.8967 -DE/DX = 0.0 ! ! A8 A(1,5,3) 38.8967 -DE/DX = 0.0 ! ! A9 A(2,5,3) 38.8967 -DE/DX = 0.0 ! ! A10 L(5,4,6,1,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(5,4,6,1,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,4,3,2) 140.9532 -DE/DX = 0.0 ! ! D2 D(1,4,6,2) -120.0 -DE/DX = 0.0 ! ! D3 D(1,4,6,3) 120.0 -DE/DX = 0.0 ! ! D4 D(1,5,3,2) -64.0454 -DE/DX = 0.0 ! ! D5 D(2,4,6,3) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01760648 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000305 1.058398 -0.774399 2 1 0 0.916752 -0.528935 -0.774399 3 1 0 -0.916447 -0.529463 -0.774399 4 6 0 0.000000 0.000000 -0.553248 5 17 0 0.000000 0.000000 -3.316667 6 35 0 0.000000 0.000000 1.746752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.833199 0.000000 3 H 1.833199 1.833199 0.000000 4 C 1.081256 1.081256 1.081256 0.000000 5 Cl 2.753785 2.753785 2.753785 2.763418 0.000000 6 Br 2.734302 2.734302 2.734302 2.300000 5.063418 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.058398 -0.759814 2 1 0 -0.916600 0.529199 -0.759814 3 1 0 0.916600 0.529199 -0.759814 4 6 0 0.000000 0.000000 -0.538663 5 17 0 0.000000 0.000000 -3.302081 6 35 0 0.000000 0.000000 1.761337 --------------------------------------------------------------------- Rotational constants (GHZ): 149.2150799 0.8004752 0.8004752 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 40.6019464068 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 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= 2.00D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=987799. 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) = -68.0978229021 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.3690 6 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=1 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 -0.000000188 0.000653299 0.001661222 2 1 0.000565868 -0.000326487 0.001661222 3 1 -0.000565679 -0.000326812 0.001661222 4 6 -0.000000000 0.000000000 -0.000970406 5 17 -0.000000000 -0.000000000 0.001331691 6 35 0.000000000 -0.000000000 -0.005344952 ------------------------------------------------------------------- Cartesian Forces: Max 0.005344952 RMS 0.001506338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005344952 RMS 0.001279521 Search for a local minimum. Step number 1 out of a maximum of 34 on scan point 5 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00555 0.01652 0.01679 0.02603 0.06516 Eigenvalues --- 0.06978 0.10643 0.10959 0.31927 0.33738 Eigenvalues --- 0.352651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.41005651D-04 EMin= 5.55200626D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01851347 RMS(Int)= 0.00057853 Iteration 2 RMS(Cart)= 0.00026463 RMS(Int)= 0.00049530 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00049530 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.43D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04328 0.00024 0.00000 -0.00191 -0.00184 2.04144 R2 5.20390 0.00011 0.00000 -0.04008 -0.04018 5.16372 R3 2.04328 0.00024 0.00000 -0.00191 -0.00184 2.04144 R4 5.20390 0.00011 0.00000 -0.04005 -0.04018 5.16372 R5 2.04328 0.00019 0.00000 -0.00191 -0.00184 2.04144 R6 5.20390 0.00015 0.00000 -0.04008 -0.04018 5.16372 R7 5.22210 -0.00160 0.00000 -0.10426 -0.10398 5.11812 R8 4.34637 -0.00534 0.00000 0.00000 -0.00000 4.34637 A1 2.02334 0.00026 0.00000 0.01903 0.01760 2.04093 A2 2.02334 0.00065 0.00000 0.01871 0.01760 2.04093 A3 1.77678 -0.00075 0.00000 -0.02822 -0.02805 1.74873 A4 2.02334 0.00065 0.00000 0.01871 0.01760 2.04093 A5 1.77678 -0.00075 0.00000 -0.02821 -0.02805 1.74873 A6 1.77678 -0.00084 0.00000 -0.02809 -0.02805 1.74873 A7 0.67865 0.00013 0.00000 0.00898 0.00875 0.68740 A8 0.67865 0.00020 0.00000 0.00891 0.00875 0.68740 A9 0.67865 0.00020 0.00000 0.00891 0.00875 0.68740 A10 3.14159 0.00002 0.00000 -0.00005 0.00000 3.14159 A11 3.14159 -0.00004 0.00000 0.00006 -0.00000 3.14159 D1 2.46067 0.00224 0.00000 0.08496 0.08598 2.54664 D2 -2.09440 0.00026 0.00000 -0.00020 0.00000 -2.09440 D3 2.09440 0.00013 0.00000 -0.00010 0.00000 2.09440 D4 -1.11775 0.00009 0.00000 -0.00209 -0.00195 -1.11970 D5 -2.09440 -0.00013 0.00000 0.00010 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.002239 0.000450 NO RMS Force 0.000683 0.000300 NO Maximum Displacement 0.058370 0.001800 NO RMS Displacement 0.018460 0.001200 NO Predicted change in Energy=-2.258622D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000306 1.063228 -0.768594 2 1 0 0.920935 -0.531349 -0.768594 3 1 0 -0.920629 -0.531879 -0.768594 4 6 0 0.000000 0.000000 -0.577385 5 17 0 0.000000 0.000000 -3.285779 6 35 0 0.000000 0.000000 1.722615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.841565 0.000000 3 H 1.841565 1.841565 0.000000 4 C 1.080284 1.080284 1.080284 0.000000 5 Cl 2.732521 2.732521 2.732521 2.708394 0.000000 6 Br 2.708612 2.708612 2.708612 2.300000 5.008394 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.063228 -0.746679 2 1 0 -0.920782 0.531614 -0.746679 3 1 0 0.920782 0.531614 -0.746679 4 6 0 0.000000 0.000000 -0.555470 5 17 0 0.000000 0.000000 -3.263864 6 35 0 0.000000 0.000000 1.744530 --------------------------------------------------------------------- Rotational constants (GHZ): 147.8625144 0.8175871 0.8175871 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 40.8955436421 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 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= 2.01D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) 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 symmetry-blocked form, NReq=987799. 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) = -68.0980594995 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.3686 6 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=1 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 -0.000000020 0.000069337 0.000046769 2 1 0.000060058 -0.000034651 0.000046769 3 1 -0.000060038 -0.000034686 0.000046769 4 6 -0.000000000 -0.000000000 0.000360355 5 17 -0.000000000 -0.000000000 0.000262610 6 35 0.000000000 -0.000000000 -0.000763271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000763271 RMS 0.000211133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000763271 RMS 0.000164307 Search for a local minimum. Step number 2 out of a maximum of 34 on scan point 5 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.37D-04 DEPred=-2.26D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 8.5889D-01 4.8911D-01 Trust test= 1.05D+00 RLast= 1.63D-01 DXMaxT set to 5.11D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00535 0.01652 0.01679 0.02556 0.06766 Eigenvalues --- 0.07252 0.10621 0.10861 0.31875 0.33604 Eigenvalues --- 0.352181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.80642033D-06 EMin= 5.35213690D-03 Quartic linear search produced a step of 0.09476. Iteration 1 RMS(Cart)= 0.00295038 RMS(Int)= 0.00004884 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00004879 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004879 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.69D-05 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04144 0.00006 -0.00017 0.00013 -0.00004 2.04140 R2 5.16372 -0.00004 -0.00381 -0.00847 -0.01229 5.15142 R3 2.04144 0.00006 -0.00017 0.00013 -0.00004 2.04140 R4 5.16372 -0.00004 -0.00381 -0.00847 -0.01229 5.15142 R5 2.04144 0.00006 -0.00017 0.00013 -0.00004 2.04140 R6 5.16372 -0.00004 -0.00381 -0.00848 -0.01229 5.15142 R7 5.11812 -0.00015 -0.00985 -0.00756 -0.01739 5.10074 R8 4.34637 -0.00076 -0.00000 0.00000 0.00000 4.34637 A1 2.04093 0.00001 0.00167 -0.00045 0.00109 2.04202 A2 2.04093 0.00003 0.00167 -0.00045 0.00109 2.04202 A3 1.74873 -0.00004 -0.00266 0.00078 -0.00187 1.74686 A4 2.04093 0.00003 0.00167 -0.00045 0.00109 2.04202 A5 1.74873 -0.00004 -0.00266 0.00077 -0.00187 1.74686 A6 1.74873 -0.00005 -0.00266 0.00077 -0.00187 1.74686 A7 0.68740 0.00003 0.00083 0.00112 0.00194 0.68933 A8 0.68740 0.00003 0.00083 0.00112 0.00194 0.68933 A9 0.68740 0.00003 0.00083 0.00112 0.00194 0.68933 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D1 2.54664 0.00013 0.00815 -0.00241 0.00584 2.55249 D2 -2.09440 0.00001 0.00000 -0.00000 0.00000 -2.09440 D3 2.09440 0.00001 0.00000 -0.00000 -0.00000 2.09440 D4 -1.11970 0.00000 -0.00018 -0.00025 -0.00044 -1.12014 D5 -2.09440 -0.00001 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.012604 0.001800 NO RMS Displacement 0.002950 0.001200 NO Predicted change in Energy=-2.510650D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000306 1.063565 -0.769131 2 1 0 0.921227 -0.531517 -0.769131 3 1 0 -0.920921 -0.532048 -0.769131 4 6 0 0.000000 0.000000 -0.579916 5 17 0 0.000000 0.000000 -3.279109 6 35 0 0.000000 0.000000 1.720084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.842148 0.000000 3 H 1.842148 1.842148 0.000000 4 C 1.080265 1.080265 1.080265 0.000000 5 Cl 2.726016 2.726016 2.726016 2.699193 0.000000 6 Br 2.706910 2.706910 2.706910 2.300000 4.999193 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.063565 -0.747347 2 1 0 -0.921074 0.531782 -0.747347 3 1 0 0.921074 0.531782 -0.747347 4 6 0 0.000000 0.000000 -0.558132 5 17 0 0.000000 0.000000 -3.257325 6 35 0 0.000000 0.000000 1.741868 --------------------------------------------------------------------- Rotational constants (GHZ): 147.7688659 0.8204813 0.8204813 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 40.9452178257 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 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= 2.01D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=987799. 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) = -68.0980617502 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.3686 6 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=1 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 0.000000001 -0.000002857 0.000031962 2 1 -0.000002475 0.000001428 0.000031962 3 1 0.000002474 0.000001429 0.000031962 4 6 -0.000000000 0.000000000 0.000259450 5 17 -0.000000000 0.000000000 -0.000063601 6 35 0.000000000 -0.000000000 -0.000291734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291734 RMS 0.000094150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291734 RMS 0.000060248 Search for a local minimum. Step number 3 out of a maximum of 34 on scan point 5 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.25D-06 DEPred=-2.51D-06 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 2.86D-02 DXNew= 8.5889D-01 8.5667D-02 Trust test= 8.96D-01 RLast= 2.86D-02 DXMaxT set to 5.11D-01 ITU= 1 1 0 Eigenvalues --- 0.00641 0.01653 0.01679 0.02311 0.06773 Eigenvalues --- 0.07270 0.10619 0.10855 0.31870 0.33620 Eigenvalues --- 0.352111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.88620102D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83651 0.16349 Iteration 1 RMS(Cart)= 0.00049563 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.08D-05 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04140 -0.00001 0.00001 -0.00003 -0.00002 2.04138 R2 5.15142 0.00002 0.00201 0.00056 0.00257 5.15400 R3 2.04140 -0.00001 0.00001 -0.00003 -0.00002 2.04138 R4 5.15142 0.00002 0.00201 0.00056 0.00257 5.15400 R5 2.04140 -0.00001 0.00001 -0.00003 -0.00002 2.04138 R6 5.15142 0.00002 0.00201 0.00056 0.00257 5.15400 R7 5.10074 0.00001 0.00284 -0.00046 0.00238 5.10312 R8 4.34637 -0.00029 -0.00000 0.00000 0.00000 4.34637 A1 2.04202 0.00000 -0.00018 0.00030 0.00011 2.04214 A2 2.04202 0.00000 -0.00018 0.00028 0.00011 2.04214 A3 1.74686 -0.00001 0.00031 -0.00050 -0.00019 1.74667 A4 2.04202 0.00000 -0.00018 0.00028 0.00011 2.04214 A5 1.74686 -0.00001 0.00031 -0.00050 -0.00019 1.74667 A6 1.74686 -0.00001 0.00031 -0.00049 -0.00019 1.74667 A7 0.68933 -0.00001 -0.00032 -0.00002 -0.00034 0.68899 A8 0.68933 -0.00001 -0.00032 -0.00003 -0.00034 0.68899 A9 0.68933 -0.00001 -0.00032 -0.00003 -0.00034 0.68899 A10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A11 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D1 2.55249 0.00002 -0.00095 0.00156 0.00060 2.55309 D2 -2.09440 0.00000 0.00000 -0.00001 0.00000 -2.09440 D3 2.09440 0.00000 0.00000 -0.00001 0.00000 2.09440 D4 -1.12014 0.00000 0.00007 -0.00000 0.00008 -1.12006 D5 -2.09440 -0.00000 0.00000 0.00001 -0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002181 0.001800 NO RMS Displacement 0.000496 0.001200 YES Predicted change in Energy=-9.425119D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000306 1.063589 -0.768817 2 1 0 0.921248 -0.531529 -0.768817 3 1 0 -0.920942 -0.532060 -0.768817 4 6 0 0.000000 0.000000 -0.579809 5 17 0 0.000000 0.000000 -3.280263 6 35 0 0.000000 0.000000 1.720191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.842191 0.000000 3 H 1.842191 1.842191 0.000000 4 C 1.080253 1.080253 1.080253 0.000000 5 Cl 2.727377 2.727377 2.727377 2.700454 0.000000 6 Br 2.706729 2.706729 2.706729 2.300000 5.000454 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.063589 -0.746799 2 1 0 -0.921095 0.531795 -0.746799 3 1 0 0.921095 0.531795 -0.746799 4 6 0 0.000000 0.000000 -0.557791 5 17 0 0.000000 0.000000 -3.258245 6 35 0 0.000000 0.000000 1.742209 --------------------------------------------------------------------- Rotational constants (GHZ): 147.7620448 0.8200867 0.8200867 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 40.9383818072 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 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= 2.01D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=987799. 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) = -68.0980618381 A.U. after 7 cycles NFock= 7 Conv=0.11D-08 -V/T= 2.3686 6 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=1 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 -0.000000000 0.000000350 -0.000004154 2 1 0.000000303 -0.000000175 -0.000004154 3 1 -0.000000303 -0.000000175 -0.000004154 4 6 -0.000000000 -0.000000000 0.000314425 5 17 -0.000000000 -0.000000000 0.000003373 6 35 0.000000000 -0.000000000 -0.000305334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314425 RMS 0.000103321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000305334 RMS 0.000062336 Search for a local minimum. Step number 4 out of a maximum of 34 on scan point 5 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.78D-08 DEPred=-9.43D-08 R= 9.32D-01 Trust test= 9.32D-01 RLast= 5.14D-03 DXMaxT set to 5.11D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00659 0.01653 0.01679 0.02508 0.06772 Eigenvalues --- 0.07272 0.10615 0.10854 0.31872 0.33648 Eigenvalues --- 0.352121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.92335447D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.89334 0.09503 0.01163 Iteration 1 RMS(Cart)= 0.00002750 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.32D-08 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04138 0.00000 0.00000 0.00000 0.00001 2.04139 R2 5.15400 -0.00000 -0.00013 0.00000 -0.00013 5.15386 R3 2.04138 0.00000 0.00000 0.00000 0.00001 2.04139 R4 5.15400 -0.00000 -0.00013 0.00000 -0.00013 5.15386 R5 2.04138 0.00000 0.00000 0.00000 0.00001 2.04139 R6 5.15400 -0.00000 -0.00013 0.00000 -0.00013 5.15386 R7 5.10312 0.00000 -0.00005 -0.00000 -0.00005 5.10307 R8 4.34637 -0.00031 -0.00000 0.00000 0.00000 4.34637 A1 2.04214 -0.00000 -0.00002 -0.00000 -0.00002 2.04211 A2 2.04214 -0.00000 -0.00002 0.00000 -0.00002 2.04211 A3 1.74667 0.00000 0.00004 0.00000 0.00004 1.74671 A4 2.04214 -0.00000 -0.00002 0.00000 -0.00002 2.04211 A5 1.74667 0.00000 0.00004 0.00000 0.00004 1.74671 A6 1.74667 0.00000 0.00004 0.00000 0.00004 1.74671 A7 0.68899 0.00000 0.00001 0.00000 0.00001 0.68901 A8 0.68899 0.00000 0.00001 0.00000 0.00001 0.68901 A9 0.68899 0.00000 0.00001 0.00000 0.00001 0.68901 A10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D1 2.55309 -0.00000 -0.00013 -0.00000 -0.00013 2.55295 D2 -2.09440 -0.00000 0.00000 0.00000 0.00000 -2.09440 D3 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 D4 -1.12006 -0.00000 -0.00000 -0.00000 -0.00000 -1.12006 D5 -2.09440 0.00000 0.00000 -0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000087 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-6.237031D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0803 -DE/DX = 0.0 ! ! R2 R(1,5) 2.7274 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0803 -DE/DX = 0.0 ! ! R4 R(2,5) 2.7274 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0803 -DE/DX = 0.0 ! ! R6 R(3,5) 2.7274 -DE/DX = 0.0 ! ! R7 R(4,5) 2.7005 -DE/DX = 0.0 ! ! R8 R(4,6) 2.3 -DE/DX = -0.0003 ! ! A1 A(1,4,2) 117.0058 -DE/DX = 0.0 ! ! A2 A(1,4,3) 117.0058 -DE/DX = 0.0 ! ! A3 A(1,4,6) 100.0767 -DE/DX = 0.0 ! ! A4 A(2,4,3) 117.0058 -DE/DX = 0.0 ! ! A5 A(2,4,6) 100.0767 -DE/DX = 0.0 ! ! A6 A(3,4,6) 100.0767 -DE/DX = 0.0 ! ! A7 A(1,5,2) 39.4763 -DE/DX = 0.0 ! ! A8 A(1,5,3) 39.4763 -DE/DX = 0.0 ! ! A9 A(2,5,3) 39.4763 -DE/DX = 0.0 ! ! A10 L(5,4,6,1,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(5,4,6,1,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,4,3,2) 146.2811 -DE/DX = 0.0 ! ! D2 D(1,4,6,2) -120.0 -DE/DX = 0.0 ! ! D3 D(1,4,6,3) 120.0 -DE/DX = 0.0 ! ! D4 D(1,5,3,2) -64.1746 -DE/DX = 0.0 ! ! D5 D(2,4,6,3) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01760648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000306 1.063584 -0.777177 2 1 0 0.921244 -0.531527 -0.777177 3 1 0 -0.920938 -0.532057 -0.777177 4 6 0 0.000000 0.000000 -0.588124 5 17 0 0.000000 0.000000 -3.288551 6 35 0 0.000000 0.000000 1.761876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.842181 0.000000 3 H 1.842181 1.842181 0.000000 4 C 1.080256 1.080256 1.080256 0.000000 5 Cl 2.727307 2.727307 2.727307 2.700426 0.000000 6 Br 2.752817 2.752817 2.752817 2.350000 5.050426 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.063584 -0.775538 2 1 0 -0.921091 0.531792 -0.775538 3 1 0 0.921091 0.531792 -0.775538 4 6 0 0.000000 0.000000 -0.586485 5 17 0 0.000000 0.000000 -3.286912 6 35 0 0.000000 0.000000 1.763515 --------------------------------------------------------------------- Rotational constants (GHZ): 147.7635263 0.8032394 0.8032394 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 40.6129060821 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 780. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 2.03D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=987799. 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) = -68.0977811193 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.3692 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 780. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000164 0.000569350 0.001601594 2 1 0.000493154 -0.000284533 0.001601594 3 1 -0.000492990 -0.000284817 0.001601594 4 6 -0.000000000 0.000000000 -0.000717053 5 17 -0.000000000 -0.000000000 0.001368052 6 35 0.000000000 -0.000000000 -0.005455782 ------------------------------------------------------------------- Cartesian Forces: Max 0.005455782 RMS 0.001505897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005455782 RMS 0.001283991 Search for a local minimum. Step number 1 out of a maximum of 34 on scan point 6 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00659 0.01653 0.01679 0.02508 0.06772 Eigenvalues --- 0.07271 0.10615 0.10854 0.31872 0.33648 Eigenvalues --- 0.352121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.55882397D-04 EMin= 6.58528144D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01965101 RMS(Int)= 0.00064169 Iteration 2 RMS(Cart)= 0.00029012 RMS(Int)= 0.00055193 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00055193 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.06D-04 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04139 0.00023 0.00000 -0.00183 -0.00172 2.03966 R2 5.15386 0.00007 0.00000 -0.04406 -0.04417 5.10970 R3 2.04139 0.00023 0.00000 -0.00183 -0.00172 2.03966 R4 5.15386 0.00007 0.00000 -0.04404 -0.04417 5.10970 R5 2.04139 0.00018 0.00000 -0.00183 -0.00172 2.03966 R6 5.15386 0.00011 0.00000 -0.04410 -0.04417 5.10970 R7 5.10307 -0.00154 0.00000 -0.11157 -0.11126 4.99181 R8 4.44086 -0.00546 0.00000 0.00000 -0.00000 4.44086 A1 2.04211 0.00020 0.00000 0.01761 0.01583 2.05794 A2 2.04211 0.00054 0.00000 0.01703 0.01583 2.05794 A3 1.74671 -0.00071 0.00000 -0.02975 -0.02957 1.71714 A4 2.04211 0.00054 0.00000 0.01703 0.01583 2.05794 A5 1.74671 -0.00071 0.00000 -0.02974 -0.02957 1.71714 A6 1.74671 -0.00078 0.00000 -0.02957 -0.02957 1.71714 A7 0.68901 0.00011 0.00000 0.00936 0.00908 0.69809 A8 0.68901 0.00018 0.00000 0.00924 0.00908 0.69809 A9 0.68901 0.00018 0.00000 0.00924 0.00908 0.69809 A10 3.14159 0.00002 0.00000 -0.00006 0.00000 3.14159 A11 3.14159 -0.00003 0.00000 0.00008 0.00000 3.14159 D1 2.55295 0.00221 0.00000 0.09286 0.09384 2.64680 D2 -2.09440 0.00023 0.00000 -0.00037 0.00000 -2.09440 D3 2.09440 0.00011 0.00000 -0.00019 0.00000 2.09440 D4 -1.12006 0.00007 0.00000 -0.00229 -0.00206 -1.12212 D5 -2.09440 -0.00011 0.00000 0.00019 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.002209 0.000450 NO RMS Force 0.000653 0.000300 NO Maximum Displacement 0.062820 0.001800 NO RMS Displacement 0.019599 0.001200 NO Predicted change in Energy=-2.342228D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000308 1.067807 -0.771148 2 1 0 0.924902 -0.533637 -0.771148 3 1 0 -0.924594 -0.534170 -0.771148 4 6 0 0.000000 0.000000 -0.613755 5 17 0 0.000000 0.000000 -3.255308 6 35 0 0.000000 0.000000 1.736245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.849496 0.000000 3 H 1.849496 1.849496 0.000000 4 C 1.079344 1.079344 1.079344 0.000000 5 Cl 2.703935 2.703935 2.703935 2.641553 0.000000 6 Br 2.725294 2.725294 2.725294 2.350000 4.991553 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.067807 -0.761842 2 1 0 -0.924748 0.533903 -0.761842 3 1 0 0.924748 0.533903 -0.761842 4 6 0 0.000000 0.000000 -0.604450 5 17 0 0.000000 0.000000 -3.246002 6 35 0 0.000000 0.000000 1.745550 --------------------------------------------------------------------- Rotational constants (GHZ): 146.5971222 0.8216220 0.8216220 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 40.9369224331 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 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= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) 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 symmetry-blocked form, NReq=987799. 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) = -68.0980324831 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.3688 6 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=1 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 -0.000000022 0.000076835 0.000190187 2 1 0.000066553 -0.000038399 0.000190187 3 1 -0.000066530 -0.000038437 0.000190187 4 6 -0.000000000 0.000000000 0.000008155 5 17 -0.000000000 -0.000000000 0.000139579 6 35 -0.000000000 -0.000000000 -0.000718296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718296 RMS 0.000191735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000718296 RMS 0.000164097 Search for a local minimum. Step number 2 out of a maximum of 34 on scan point 6 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.51D-04 DEPred=-2.34D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 8.5889D-01 5.2540D-01 Trust test= 1.07D+00 RLast= 1.75D-01 DXMaxT set to 5.25D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00659 0.01653 0.01678 0.02308 0.07007 Eigenvalues --- 0.07542 0.10578 0.10749 0.31810 0.33499 Eigenvalues --- 0.351551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 6.58611750D-03 Quartic linear search produced a step of 0.13107. Iteration 1 RMS(Cart)= 0.00253127 RMS(Int)= 0.00008198 Iteration 2 RMS(Cart)= 0.00000495 RMS(Int)= 0.00008179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008179 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.52D-05 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03966 0.00004 -0.00023 0.00004 -0.00016 2.03950 R2 5.10970 0.00001 -0.00579 0.00030 -0.00550 5.10419 R3 2.03966 0.00004 -0.00023 0.00004 -0.00016 2.03950 R4 5.10970 0.00001 -0.00579 0.00030 -0.00550 5.10419 R5 2.03966 0.00004 -0.00023 0.00004 -0.00016 2.03950 R6 5.10970 0.00002 -0.00579 0.00029 -0.00550 5.10419 R7 4.99181 -0.00017 -0.01458 0.00024 -0.01430 4.97751 R8 4.44086 -0.00072 -0.00000 0.00000 0.00000 4.44086 A1 2.05794 0.00002 0.00207 0.00008 0.00188 2.05982 A2 2.05794 0.00005 0.00207 -0.00002 0.00188 2.05982 A3 1.71714 -0.00008 -0.00388 -0.00004 -0.00389 1.71325 A4 2.05794 0.00005 0.00207 -0.00002 0.00188 2.05982 A5 1.71714 -0.00008 -0.00388 -0.00004 -0.00389 1.71325 A6 1.71714 -0.00009 -0.00388 -0.00002 -0.00389 1.71325 A7 0.69809 0.00002 0.00119 -0.00001 0.00114 0.69923 A8 0.69809 0.00002 0.00119 -0.00003 0.00114 0.69923 A9 0.69809 0.00002 0.00119 -0.00003 0.00114 0.69923 A10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A11 3.14159 -0.00000 0.00000 0.00001 0.00000 3.14159 D1 2.64680 0.00026 0.01230 0.00013 0.01257 2.65936 D2 -2.09440 0.00002 0.00000 -0.00006 0.00000 -2.09440 D3 2.09440 0.00001 0.00000 -0.00003 0.00000 2.09440 D4 -1.12212 0.00001 -0.00027 -0.00003 -0.00026 -1.12238 D5 -2.09440 -0.00001 0.00000 0.00003 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.007975 0.001800 NO RMS Displacement 0.002531 0.001200 NO Predicted change in Energy=-3.236148D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000308 1.068327 -0.770322 2 1 0 0.925352 -0.533897 -0.770322 3 1 0 -0.925045 -0.534430 -0.770322 4 6 0 0.000000 0.000000 -0.617100 5 17 0 0.000000 0.000000 -3.251088 6 35 0 0.000000 0.000000 1.732900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.850397 0.000000 3 H 1.850397 1.850397 0.000000 4 C 1.079259 1.079259 1.079259 0.000000 5 Cl 2.701022 2.701022 2.701022 2.633987 0.000000 6 Br 2.721662 2.721662 2.721662 2.350000 4.983987 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.068327 -0.759985 2 1 0 -0.925199 0.534164 -0.759985 3 1 0 0.925199 0.534164 -0.759985 4 6 0 0.000000 0.000000 -0.606763 5 17 0 0.000000 0.000000 -3.240751 6 35 0 0.000000 0.000000 1.743237 --------------------------------------------------------------------- Rotational constants (GHZ): 146.4543045 0.8240290 0.8240290 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 40.9791251298 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 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= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=987799. 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) = -68.0980358431 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.3688 6 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=1 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 -0.000000001 0.000003891 0.000014880 2 1 0.000003370 -0.000001944 0.000014880 3 1 -0.000003369 -0.000001946 0.000014880 4 6 -0.000000000 -0.000000000 0.000057754 5 17 -0.000000000 -0.000000000 -0.000025110 6 35 0.000000000 -0.000000000 -0.000077284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077284 RMS 0.000024322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077284 RMS 0.000016233 Search for a local minimum. Step number 3 out of a maximum of 34 on scan point 6 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.36D-06 DEPred=-3.24D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 8.8362D-01 6.7972D-02 Trust test= 1.04D+00 RLast= 2.27D-02 DXMaxT set to 5.25D-01 ITU= 1 1 0 Eigenvalues --- 0.00679 0.01653 0.01678 0.02165 0.07023 Eigenvalues --- 0.07576 0.10569 0.10735 0.31799 0.33463 Eigenvalues --- 0.351471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.04973729D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95963 0.04037 Iteration 1 RMS(Cart)= 0.00017974 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.83D-06 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03950 -0.00000 0.00001 -0.00000 0.00000 2.03951 R2 5.10419 0.00001 0.00022 0.00072 0.00095 5.10514 R3 2.03950 -0.00000 0.00001 -0.00000 0.00000 2.03951 R4 5.10419 0.00001 0.00022 0.00072 0.00095 5.10514 R5 2.03950 -0.00000 0.00001 -0.00000 0.00000 2.03951 R6 5.10419 0.00001 0.00022 0.00072 0.00095 5.10514 R7 4.97751 0.00000 0.00058 0.00020 0.00078 4.97829 R8 4.44086 -0.00008 -0.00000 0.00000 0.00000 4.44086 A1 2.05982 0.00000 -0.00008 0.00013 0.00006 2.05988 A2 2.05982 0.00000 -0.00008 0.00013 0.00006 2.05988 A3 1.71325 -0.00000 0.00016 -0.00027 -0.00012 1.71313 A4 2.05982 0.00000 -0.00008 0.00013 0.00006 2.05988 A5 1.71325 -0.00000 0.00016 -0.00027 -0.00012 1.71313 A6 1.71325 -0.00000 0.00016 -0.00027 -0.00012 1.71313 A7 0.69923 -0.00000 -0.00005 -0.00008 -0.00012 0.69911 A8 0.69923 -0.00000 -0.00005 -0.00008 -0.00012 0.69911 A9 0.69923 -0.00000 -0.00005 -0.00008 -0.00012 0.69911 A10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A11 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D1 2.65936 0.00001 -0.00051 0.00089 0.00038 2.65974 D2 -2.09440 0.00000 -0.00000 -0.00000 0.00000 -2.09440 D3 2.09440 0.00000 0.00000 -0.00000 0.00000 2.09440 D4 -1.12238 0.00000 0.00001 0.00002 0.00003 -1.12236 D5 -2.09440 -0.00000 -0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000766 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-1.524511D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0793 -DE/DX = 0.0 ! ! R2 R(1,5) 2.701 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0793 -DE/DX = 0.0 ! ! R4 R(2,5) 2.701 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0793 -DE/DX = 0.0 ! ! R6 R(3,5) 2.701 -DE/DX = 0.0 ! ! R7 R(4,5) 2.634 -DE/DX = 0.0 ! ! R8 R(4,6) 2.35 -DE/DX = -0.0001 ! ! A1 A(1,4,2) 118.0192 -DE/DX = 0.0 ! ! A2 A(1,4,3) 118.0192 -DE/DX = 0.0 ! ! A3 A(1,4,6) 98.1618 -DE/DX = 0.0 ! ! A4 A(2,4,3) 118.0192 -DE/DX = 0.0 ! ! A5 A(2,4,6) 98.1618 -DE/DX = 0.0 ! ! A6 A(3,4,6) 98.1618 -DE/DX = 0.0 ! ! A7 A(1,5,2) 40.063 -DE/DX = 0.0 ! ! A8 A(1,5,3) 40.063 -DE/DX = 0.0 ! ! A9 A(2,5,3) 40.063 -DE/DX = 0.0 ! ! A10 L(5,4,6,1,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(5,4,6,1,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,4,3,2) 152.3703 -DE/DX = 0.0 ! ! D2 D(1,4,6,2) -120.0 -DE/DX = 0.0 ! ! D3 D(1,4,6,3) 120.0 -DE/DX = 0.0 ! ! D4 D(1,5,3,2) -64.3078 -DE/DX = 0.0 ! ! D5 D(2,4,6,3) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01760648 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000308 1.068347 -0.778524 2 1 0 0.925369 -0.533907 -0.778524 3 1 0 -0.925061 -0.534440 -0.778524 4 6 0 0.000000 0.000000 -0.625427 5 17 0 0.000000 0.000000 -3.259826 6 35 0 0.000000 0.000000 1.774573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.850431 0.000000 3 H 1.850431 1.850431 0.000000 4 C 1.079260 1.079260 1.079260 0.000000 5 Cl 2.701523 2.701523 2.701523 2.634399 0.000000 6 Br 2.767610 2.767610 2.767610 2.400000 5.034399 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.068347 -0.788440 2 1 0 -0.925215 0.534173 -0.788440 3 1 0 0.925215 0.534173 -0.788440 4 6 0 0.000000 0.000000 -0.635343 5 17 0 0.000000 0.000000 -3.269742 6 35 0 0.000000 0.000000 1.764657 --------------------------------------------------------------------- Rotational constants (GHZ): 146.4490030 0.8068828 0.8068828 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 40.6600984769 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 780. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 2.05D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=987799. 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) = -68.0978018611 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.3694 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 780. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000140 0.000486878 0.001542155 2 1 0.000421718 -0.000243317 0.001542155 3 1 -0.000421578 -0.000243560 0.001542155 4 6 -0.000000000 -0.000000000 -0.001318738 5 17 -0.000000000 -0.000000000 0.001412545 6 35 -0.000000000 -0.000000000 -0.004720271 ------------------------------------------------------------------- Cartesian Forces: Max 0.004720271 RMS 0.001371560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004720271 RMS 0.001141292 Search for a local minimum. Step number 1 out of a maximum of 34 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00679 0.01653 0.01678 0.02165 0.07024 Eigenvalues --- 0.07577 0.10569 0.10734 0.31799 0.33463 Eigenvalues --- 0.351471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.84023584D-04 EMin= 6.79140401D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02078789 RMS(Int)= 0.00077959 Iteration 2 RMS(Cart)= 0.00034498 RMS(Int)= 0.00067717 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00067717 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.02D-05 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03951 0.00022 0.00000 -0.00166 -0.00153 2.03798 R2 5.10514 0.00004 0.00000 -0.04320 -0.04339 5.06175 R3 2.03951 0.00022 0.00000 -0.00166 -0.00153 2.03798 R4 5.10514 0.00004 0.00000 -0.04320 -0.04339 5.06175 R5 2.03951 0.00018 0.00000 -0.00166 -0.00153 2.03798 R6 5.10514 0.00006 0.00000 -0.04321 -0.04339 5.06175 R7 4.97829 -0.00148 0.00000 -0.11688 -0.11648 4.86181 R8 4.53534 -0.00472 0.00000 0.00000 -0.00000 4.53534 A1 2.05988 0.00014 0.00000 0.01566 0.01388 2.07376 A2 2.05988 0.00042 0.00000 0.01565 0.01388 2.07376 A3 1.71313 -0.00067 0.00000 -0.03281 -0.03265 1.68048 A4 2.05988 0.00042 0.00000 0.01565 0.01388 2.07376 A5 1.71313 -0.00067 0.00000 -0.03281 -0.03265 1.68048 A6 1.71313 -0.00072 0.00000 -0.03279 -0.03265 1.68048 A7 0.69911 0.00010 0.00000 0.00900 0.00875 0.70786 A8 0.69911 0.00016 0.00000 0.00900 0.00875 0.70786 A9 0.69911 0.00016 0.00000 0.00900 0.00875 0.70786 A10 3.14159 0.00001 0.00000 -0.00000 0.00000 3.14159 A11 3.14159 -0.00002 0.00000 0.00001 0.00000 3.14159 D1 2.65974 0.00217 0.00000 0.10608 0.10709 2.76684 D2 -2.09440 0.00018 0.00000 -0.00001 0.00000 -2.09440 D3 2.09440 0.00009 0.00000 -0.00000 0.00000 2.09440 D4 -1.12236 0.00005 0.00000 -0.00207 -0.00202 -1.12438 D5 -2.09440 -0.00009 0.00000 0.00000 -0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.002174 0.000450 NO RMS Force 0.000625 0.000300 NO Maximum Displacement 0.063956 0.001800 NO RMS Displacement 0.020728 0.001200 NO Predicted change in Energy=-2.498487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000309 1.071971 -0.771277 2 1 0 0.928509 -0.535718 -0.771277 3 1 0 -0.928200 -0.536253 -0.771277 4 6 0 0.000000 0.000000 -0.653222 5 17 0 0.000000 0.000000 -3.225982 6 35 0 0.000000 0.000000 1.746778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.856708 0.000000 3 H 1.856708 1.856708 0.000000 4 C 1.078452 1.078452 1.078452 0.000000 5 Cl 2.678563 2.678563 2.678563 2.572761 0.000000 6 Br 2.736736 2.736736 2.736736 2.400000 4.972761 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.071971 -0.772300 2 1 0 -0.928354 0.535986 -0.772300 3 1 0 0.928354 0.535986 -0.772300 4 6 0 0.000000 0.000000 -0.654244 5 17 0 0.000000 0.000000 -3.227005 6 35 0 0.000000 0.000000 1.745756 --------------------------------------------------------------------- Rotational constants (GHZ): 145.4603456 0.8262445 0.8262445 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 41.0103377949 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 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= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) 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 symmetry-blocked form, NReq=987799. 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) = -68.0980727690 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.3690 6 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=1 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 -0.000000015 0.000051911 0.000227668 2 1 0.000044963 -0.000025942 0.000227668 3 1 -0.000044948 -0.000025968 0.000227668 4 6 -0.000000000 -0.000000000 -0.001136731 5 17 -0.000000000 -0.000000000 0.000144899 6 35 0.000000000 -0.000000000 0.000308829 ------------------------------------------------------------------- Cartesian Forces: Max 0.001136731 RMS 0.000295533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308829 RMS 0.000103179 Search for a local minimum. Step number 2 out of a maximum of 34 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.71D-04 DEPred=-2.50D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 8.8362D-01 5.5884D-01 Trust test= 1.08D+00 RLast= 1.86D-01 DXMaxT set to 5.59D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00679 0.01651 0.01675 0.01963 0.07262 Eigenvalues --- 0.07842 0.10524 0.10621 0.31725 0.33298 Eigenvalues --- 0.350781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.22428377D-08 EMin= 6.79463935D-03 Quartic linear search produced a step of 0.15511. Iteration 1 RMS(Cart)= 0.00309961 RMS(Int)= 0.00012179 Iteration 2 RMS(Cart)= 0.00000859 RMS(Int)= 0.00012142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012142 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.77D-05 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03798 0.00002 -0.00024 -0.00003 -0.00023 2.03774 R2 5.06175 0.00002 -0.00673 0.00129 -0.00547 5.05628 R3 2.03798 0.00002 -0.00024 -0.00003 -0.00023 2.03774 R4 5.06175 0.00002 -0.00673 0.00129 -0.00547 5.05628 R5 2.03798 0.00002 -0.00024 -0.00003 -0.00023 2.03774 R6 5.06175 0.00002 -0.00673 0.00128 -0.00547 5.05628 R7 4.86181 -0.00019 -0.01807 0.00105 -0.01695 4.84487 R8 4.53534 0.00031 -0.00000 0.00000 -0.00000 4.53534 A1 2.07376 0.00001 0.00215 0.00015 0.00190 2.07566 A2 2.07376 0.00004 0.00215 0.00002 0.00190 2.07566 A3 1.68048 -0.00009 -0.00506 -0.00018 -0.00521 1.67527 A4 2.07376 0.00004 0.00215 0.00002 0.00190 2.07566 A5 1.68048 -0.00009 -0.00506 -0.00018 -0.00521 1.67527 A6 1.68048 -0.00010 -0.00506 -0.00016 -0.00521 1.67527 A7 0.70786 0.00001 0.00136 -0.00017 0.00113 0.70899 A8 0.70786 0.00001 0.00136 -0.00020 0.00113 0.70899 A9 0.70786 0.00001 0.00136 -0.00020 0.00113 0.70899 A10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A11 3.14159 -0.00000 -0.00000 0.00001 0.00000 3.14159 D1 2.76684 0.00030 0.01661 0.00058 0.01736 2.78420 D2 -2.09440 0.00002 0.00000 -0.00009 -0.00000 -2.09440 D3 2.09440 0.00001 0.00000 -0.00005 0.00000 2.09440 D4 -1.12438 0.00001 -0.00031 -0.00000 -0.00026 -1.12464 D5 -2.09440 -0.00001 0.00000 0.00005 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.008832 0.001800 NO RMS Displacement 0.003099 0.001200 NO Predicted change in Energy=-4.723328D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000309 1.072449 -0.769969 2 1 0 0.928922 -0.535957 -0.769969 3 1 0 -0.928613 -0.536492 -0.769969 4 6 0 0.000000 0.000000 -0.657516 5 17 0 0.000000 0.000000 -3.221309 6 35 0 0.000000 0.000000 1.742484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.857535 0.000000 3 H 1.857535 1.857535 0.000000 4 C 1.078328 1.078328 1.078328 0.000000 5 Cl 2.675671 2.675671 2.675671 2.563792 0.000000 6 Br 2.731769 2.731769 2.731769 2.400000 4.963792 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.072449 -0.769472 2 1 0 -0.928768 0.536224 -0.769472 3 1 0 0.928768 0.536224 -0.769472 4 6 0 0.000000 0.000000 -0.657019 5 17 0 0.000000 0.000000 -3.220812 6 35 0 0.000000 0.000000 1.742981 --------------------------------------------------------------------- Rotational constants (GHZ): 145.3308597 0.8291212 0.8291212 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 41.0624805957 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 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= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=987799. 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) = -68.0980777032 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.3689 6 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=1 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 -0.000000001 0.000004459 0.000013803 2 1 0.000003862 -0.000002228 0.000013803 3 1 -0.000003861 -0.000002231 0.000013803 4 6 -0.000000000 0.000000000 -0.001133708 5 17 0.000000000 -0.000000000 -0.000023592 6 35 0.000000000 -0.000000000 0.001115890 ------------------------------------------------------------------- Cartesian Forces: Max 0.001133708 RMS 0.000375033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001115890 RMS 0.000227808 Search for a local minimum. Step number 3 out of a maximum of 34 on scan point 7 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.93D-06 DEPred=-4.72D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 9.3985D-01 8.3495D-02 Trust test= 1.04D+00 RLast= 2.78D-02 DXMaxT set to 5.59D-01 ITU= 1 1 0 Eigenvalues --- 0.00692 0.01651 0.01675 0.01854 0.07284 Eigenvalues --- 0.07881 0.10515 0.10604 0.31710 0.33259 Eigenvalues --- 0.350671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.80640892D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97829 0.02171 Iteration 1 RMS(Cart)= 0.00016486 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.09D-06 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03774 0.00000 0.00001 0.00000 0.00001 2.03775 R2 5.05628 0.00001 0.00012 0.00075 0.00087 5.05715 R3 2.03774 0.00000 0.00001 0.00000 0.00001 2.03775 R4 5.05628 0.00001 0.00012 0.00075 0.00087 5.05715 R5 2.03774 0.00000 0.00001 0.00000 0.00001 2.03775 R6 5.05628 0.00001 0.00012 0.00075 0.00087 5.05715 R7 4.84487 0.00000 0.00037 0.00031 0.00068 4.84555 R8 4.53534 0.00112 0.00000 0.00000 0.00000 4.53534 A1 2.07566 0.00000 -0.00004 0.00009 0.00004 2.07570 A2 2.07566 0.00000 -0.00004 0.00008 0.00004 2.07570 A3 1.67527 -0.00000 0.00011 -0.00024 -0.00012 1.67515 A4 2.07566 0.00000 -0.00004 0.00008 0.00004 2.07570 A5 1.67527 -0.00000 0.00011 -0.00024 -0.00012 1.67515 A6 1.67527 -0.00000 0.00011 -0.00024 -0.00012 1.67515 A7 0.70899 -0.00000 -0.00002 -0.00009 -0.00011 0.70887 A8 0.70899 -0.00000 -0.00002 -0.00009 -0.00011 0.70887 A9 0.70899 -0.00000 -0.00002 -0.00009 -0.00011 0.70887 A10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A11 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D1 2.78420 0.00001 -0.00038 0.00079 0.00041 2.78461 D2 -2.09440 0.00000 0.00000 -0.00000 0.00000 -2.09440 D3 2.09440 0.00000 0.00000 -0.00000 0.00000 2.09440 D4 -1.12464 0.00000 0.00001 0.00002 0.00003 -1.12461 D5 -2.09440 -0.00000 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000692 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-1.340755D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0783 -DE/DX = 0.0 ! ! R2 R(1,5) 2.6757 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0783 -DE/DX = 0.0 ! ! R4 R(2,5) 2.6757 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0783 -DE/DX = 0.0 ! ! R6 R(3,5) 2.6757 -DE/DX = 0.0 ! ! R7 R(4,5) 2.5638 -DE/DX = 0.0 ! ! R8 R(4,6) 2.4 -DE/DX = 0.0011 ! ! A1 A(1,4,2) 118.9265 -DE/DX = 0.0 ! ! A2 A(1,4,3) 118.9265 -DE/DX = 0.0 ! ! A3 A(1,4,6) 95.9859 -DE/DX = 0.0 ! ! A4 A(2,4,3) 118.9265 -DE/DX = 0.0 ! ! A5 A(2,4,6) 95.9859 -DE/DX = 0.0 ! ! A6 A(3,4,6) 95.9859 -DE/DX = 0.0 ! ! A7 A(1,5,2) 40.622 -DE/DX = 0.0 ! ! A8 A(1,5,3) 40.622 -DE/DX = 0.0 ! ! A9 A(2,5,3) 40.622 -DE/DX = 0.0 ! ! A10 L(5,4,6,1,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(5,4,6,1,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,4,3,2) 159.5226 -DE/DX = 0.0 ! ! D2 D(1,4,6,2) -120.0 -DE/DX = 0.0 ! ! D3 D(1,4,6,3) 120.0 -DE/DX = 0.0 ! ! D4 D(1,5,3,2) -64.4371 -DE/DX = 0.0 ! ! D5 D(2,4,6,3) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01760648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000309 1.072466 -0.778176 2 1 0 0.928937 -0.535965 -0.778176 3 1 0 -0.928628 -0.536500 -0.778176 4 6 0 0.000000 0.000000 -0.665856 5 17 0 0.000000 0.000000 -3.230008 6 35 0 0.000000 0.000000 1.784144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.857565 0.000000 3 H 1.857565 1.857565 0.000000 4 C 1.078331 1.078331 1.078331 0.000000 5 Cl 2.676129 2.676129 2.676129 2.564153 0.000000 6 Br 2.777709 2.777709 2.777709 2.450000 5.014153 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.072466 -0.797934 2 1 0 -0.928782 0.536233 -0.797934 3 1 0 0.928782 0.536233 -0.797934 4 6 0 0.000000 0.000000 -0.685614 5 17 0 0.000000 0.000000 -3.249766 6 35 0 0.000000 0.000000 1.764386 --------------------------------------------------------------------- Rotational constants (GHZ): 145.3262453 0.8117875 0.8117875 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 40.7517760733 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 781. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 2.06D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=987799. 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) = -68.0979736053 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.3695 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 781. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000117 0.000405970 0.001487664 2 1 0.000351638 -0.000202884 0.001487664 3 1 -0.000351522 -0.000203086 0.001487664 4 6 -0.000000000 -0.000000000 -0.002744916 5 17 0.000000000 -0.000000000 0.001462487 6 35 -0.000000000 -0.000000000 -0.003180565 ------------------------------------------------------------------- Cartesian Forces: Max 0.003180565 RMS 0.001223004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003180565 RMS 0.000875920 Search for a local minimum. Step number 1 out of a maximum of 34 on scan point 8 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00692 0.01651 0.01675 0.01854 0.07285 Eigenvalues --- 0.07882 0.10515 0.10603 0.31710 0.33259 Eigenvalues --- 0.350671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.24706368D-04 EMin= 6.91745377D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02250741 RMS(Int)= 0.00097292 Iteration 2 RMS(Cart)= 0.00042604 RMS(Int)= 0.00085142 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00085142 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.64D-05 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03775 0.00022 0.00000 -0.00144 -0.00126 2.03649 R2 5.05715 0.00000 0.00000 -0.04369 -0.04392 5.01323 R3 2.03775 0.00022 0.00000 -0.00144 -0.00126 2.03649 R4 5.05715 0.00000 0.00000 -0.04369 -0.04392 5.01323 R5 2.03775 0.00019 0.00000 -0.00144 -0.00126 2.03649 R6 5.05715 0.00002 0.00000 -0.04370 -0.04392 5.01323 R7 4.84555 -0.00144 0.00000 -0.12526 -0.12479 4.72076 R8 4.62983 -0.00318 0.00000 0.00000 -0.00000 4.62983 A1 2.07570 0.00009 0.00000 0.01308 0.01079 2.08649 A2 2.07570 0.00030 0.00000 0.01308 0.01079 2.08649 A3 1.67515 -0.00064 0.00000 -0.03683 -0.03667 1.63848 A4 2.07570 0.00030 0.00000 0.01308 0.01079 2.08649 A5 1.67515 -0.00064 0.00000 -0.03683 -0.03667 1.63848 A6 1.67515 -0.00067 0.00000 -0.03682 -0.03667 1.63848 A7 0.70887 0.00010 0.00000 0.00872 0.00839 0.71727 A8 0.70887 0.00014 0.00000 0.00872 0.00839 0.71727 A9 0.70887 0.00014 0.00000 0.00872 0.00839 0.71727 A10 3.14159 0.00001 0.00000 0.00000 0.00000 3.14159 A11 3.14159 -0.00001 0.00000 -0.00000 0.00000 3.14159 D1 2.78461 0.00214 0.00000 0.12287 0.12378 2.90838 D2 -2.09440 0.00014 0.00000 -0.00000 0.00000 -2.09440 D3 2.09440 0.00007 0.00000 -0.00000 0.00000 2.09440 D4 -1.12461 0.00003 0.00000 -0.00203 -0.00197 -1.12658 D5 -2.09440 -0.00007 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.002139 0.000450 NO RMS Force 0.000601 0.000300 NO Maximum Displacement 0.066724 0.001800 NO RMS Displacement 0.022443 0.001200 NO Predicted change in Energy=-2.721788D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000310 1.075199 -0.769463 2 1 0 0.931304 -0.537331 -0.769463 3 1 0 -0.930995 -0.537868 -0.769463 4 6 0 0.000000 0.000000 -0.696582 5 17 0 0.000000 0.000000 -3.194699 6 35 0 0.000000 0.000000 1.753418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.862299 0.000000 3 H 1.862299 1.862299 0.000000 4 C 1.077666 1.077666 1.077666 0.000000 5 Cl 2.652889 2.652889 2.652889 2.498117 0.000000 6 Br 2.742441 2.742441 2.742441 2.450000 4.948117 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.075199 -0.778838 2 1 0 -0.931150 0.537599 -0.778838 3 1 0 0.931150 0.537599 -0.778838 4 6 0 0.000000 0.000000 -0.705957 5 17 0 0.000000 0.000000 -3.204074 6 35 0 0.000000 0.000000 1.744043 --------------------------------------------------------------------- Rotational constants (GHZ): 144.5882899 0.8327102 0.8327102 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 41.1410175871 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 2.05D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) 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 symmetry-blocked form, NReq=987799. 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) = -68.0982693717 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.3690 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000012 0.000043304 0.000258463 2 1 0.000037509 -0.000021641 0.000258463 3 1 -0.000037496 -0.000021663 0.000258463 4 6 -0.000000000 -0.000000000 -0.003157702 5 17 -0.000000000 -0.000000000 0.000104959 6 35 -0.000000000 -0.000000000 0.002277353 ------------------------------------------------------------------- Cartesian Forces: Max 0.003157702 RMS 0.000924196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002277353 RMS 0.000472661 Search for a local minimum. Step number 2 out of a maximum of 34 on scan point 8 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.96D-04 DEPred=-2.72D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 9.3985D-01 6.0953D-01 Trust test= 1.09D+00 RLast= 2.03D-01 DXMaxT set to 6.10D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00701 0.01647 0.01670 0.01671 0.07491 Eigenvalues --- 0.08115 0.10465 0.10496 0.31618 0.33065 Eigenvalues --- 0.349811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.80128674D-07 EMin= 7.01235346D-03 Quartic linear search produced a step of 0.16190. Iteration 1 RMS(Cart)= 0.00341552 RMS(Int)= 0.00016344 Iteration 2 RMS(Cart)= 0.00001275 RMS(Int)= 0.00016285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016285 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.46D-05 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03649 0.00002 -0.00020 -0.00004 -0.00019 2.03631 R2 5.01323 0.00003 -0.00711 0.00362 -0.00352 5.00971 R3 2.03649 0.00002 -0.00020 -0.00004 -0.00019 2.03631 R4 5.01323 0.00003 -0.00711 0.00362 -0.00352 5.00971 R5 2.03649 0.00001 -0.00020 -0.00003 -0.00019 2.03631 R6 5.01323 0.00003 -0.00711 0.00360 -0.00352 5.00971 R7 4.72076 -0.00018 -0.02020 0.00289 -0.01723 4.70353 R8 4.62983 0.00228 -0.00000 0.00000 -0.00000 4.62983 A1 2.08649 0.00001 0.00175 0.00024 0.00143 2.08792 A2 2.08649 0.00003 0.00175 0.00006 0.00143 2.08792 A3 1.63848 -0.00010 -0.00594 -0.00052 -0.00643 1.63205 A4 2.08649 0.00003 0.00175 0.00006 0.00143 2.08792 A5 1.63848 -0.00010 -0.00594 -0.00052 -0.00643 1.63205 A6 1.63848 -0.00010 -0.00594 -0.00050 -0.00643 1.63205 A7 0.71727 0.00000 0.00136 -0.00050 0.00077 0.71804 A8 0.71727 0.00001 0.00136 -0.00054 0.00077 0.71804 A9 0.71727 0.00001 0.00136 -0.00054 0.00077 0.71804 A10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A11 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D1 2.90838 0.00033 0.02004 0.00176 0.02196 2.93034 D2 -2.09440 0.00001 0.00000 -0.00012 0.00000 -2.09440 D3 2.09440 0.00001 0.00000 -0.00006 0.00000 2.09440 D4 -1.12658 0.00000 -0.00032 0.00006 -0.00018 -1.12677 D5 -2.09440 -0.00001 0.00000 0.00006 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.009408 0.001800 NO RMS Displacement 0.003415 0.001200 NO Predicted change in Energy=-5.828875D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000310 1.075546 -0.767519 2 1 0 0.931605 -0.537505 -0.767519 3 1 0 -0.931295 -0.538041 -0.767519 4 6 0 0.000000 0.000000 -0.701560 5 17 0 0.000000 0.000000 -3.190561 6 35 0 0.000000 0.000000 1.748440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.862900 0.000000 3 H 1.862900 1.862900 0.000000 4 C 1.077566 1.077566 1.077566 0.000000 5 Cl 2.651024 2.651024 2.651024 2.489001 0.000000 6 Br 2.736211 2.736211 2.736211 2.450000 4.939001 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.075546 -0.774797 2 1 0 -0.931450 0.537773 -0.774797 3 1 0 0.931450 0.537773 -0.774797 4 6 0 0.000000 0.000000 -0.708838 5 17 0 0.000000 0.000000 -3.197839 6 35 0 0.000000 0.000000 1.741162 --------------------------------------------------------------------- Rotational constants (GHZ): 144.4950926 0.8356706 0.8356706 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 41.1959954968 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 2.04D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=987799. 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) = -68.0982754127 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.3689 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000001 0.000004904 -0.000002117 2 1 0.000004247 -0.000002451 -0.000002117 3 1 -0.000004246 -0.000002453 -0.000002117 4 6 -0.000000000 -0.000000000 -0.003197245 5 17 0.000000000 -0.000000000 0.000007609 6 35 0.000000000 0.000000000 0.003195986 ------------------------------------------------------------------- Cartesian Forces: Max 0.003197245 RMS 0.001065542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003195986 RMS 0.000652381 Search for a local minimum. Step number 3 out of a maximum of 34 on scan point 8 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.04D-06 DEPred=-5.83D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-02 DXNew= 1.0251D+00 9.2382D-02 Trust test= 1.04D+00 RLast= 3.08D-02 DXMaxT set to 6.10D-01 ITU= 1 1 0 Eigenvalues --- 0.00682 0.01646 0.01662 0.01670 0.07510 Eigenvalues --- 0.08147 0.10457 0.10481 0.31600 0.33018 Eigenvalues --- 0.349671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.07452890D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01051 -0.01051 Iteration 1 RMS(Cart)= 0.00005772 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.21D-06 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03631 0.00000 -0.00000 0.00001 0.00001 2.03632 R2 5.00971 -0.00000 -0.00004 -0.00023 -0.00026 5.00945 R3 2.03631 0.00000 -0.00000 0.00001 0.00001 2.03632 R4 5.00971 -0.00000 -0.00004 -0.00023 -0.00026 5.00945 R5 2.03631 0.00000 -0.00000 0.00001 0.00001 2.03632 R6 5.00971 -0.00000 -0.00004 -0.00023 -0.00026 5.00945 R7 4.70353 -0.00000 -0.00018 -0.00014 -0.00032 4.70321 R8 4.62983 0.00320 -0.00000 0.00000 0.00000 4.62983 A1 2.08792 -0.00000 0.00001 -0.00001 0.00000 2.08792 A2 2.08792 -0.00000 0.00001 -0.00001 0.00000 2.08792 A3 1.63205 0.00000 -0.00007 0.00005 -0.00002 1.63203 A4 2.08792 -0.00000 0.00001 -0.00001 0.00000 2.08792 A5 1.63205 0.00000 -0.00007 0.00005 -0.00002 1.63203 A6 1.63205 0.00000 -0.00007 0.00005 -0.00002 1.63203 A7 0.71804 0.00000 0.00001 0.00004 0.00004 0.71808 A8 0.71804 0.00000 0.00001 0.00004 0.00004 0.71808 A9 0.71804 0.00000 0.00001 0.00004 0.00004 0.71808 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 2.93034 -0.00000 0.00023 -0.00018 0.00005 2.93039 D2 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D4 -1.12677 -0.00000 -0.00000 -0.00001 -0.00001 -1.12678 D5 -2.09440 -0.00000 0.00000 -0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000255 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-1.239816D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0776 -DE/DX = 0.0 ! ! R2 R(1,5) 2.651 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0776 -DE/DX = 0.0 ! ! R4 R(2,5) 2.651 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0776 -DE/DX = 0.0 ! ! R6 R(3,5) 2.651 -DE/DX = 0.0 ! ! R7 R(4,5) 2.489 -DE/DX = 0.0 ! ! R8 R(4,6) 2.45 -DE/DX = 0.0032 ! ! A1 A(1,4,2) 119.6289 -DE/DX = 0.0 ! ! A2 A(1,4,3) 119.6289 -DE/DX = 0.0 ! ! A3 A(1,4,6) 93.5093 -DE/DX = 0.0 ! ! A4 A(2,4,3) 119.6289 -DE/DX = 0.0 ! ! A5 A(2,4,6) 93.5093 -DE/DX = 0.0 ! ! A6 A(3,4,6) 93.5093 -DE/DX = 0.0 ! ! A7 A(1,5,2) 41.1404 -DE/DX = 0.0 ! ! A8 A(1,5,3) 41.1404 -DE/DX = 0.0 ! ! A9 A(2,5,3) 41.1404 -DE/DX = 0.0 ! ! A10 L(5,4,6,1,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(5,4,6,1,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,4,3,2) 167.8961 -DE/DX = 0.0 ! ! D2 D(1,4,6,2) -120.0 -DE/DX = 0.0 ! ! D3 D(1,4,6,3) 120.0 -DE/DX = 0.0 ! ! D4 D(1,5,3,2) -64.559 -DE/DX = 0.0 ! ! D5 D(2,4,6,3) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01760648 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000310 1.075553 -0.775873 2 1 0 0.931611 -0.537508 -0.775873 3 1 0 -0.931301 -0.538045 -0.775873 4 6 0 0.000000 0.000000 -0.709930 5 17 0 0.000000 0.000000 -3.198759 6 35 0 0.000000 0.000000 1.790070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.862912 0.000000 3 H 1.862912 1.862912 0.000000 4 C 1.077572 1.077572 1.077572 0.000000 5 Cl 2.650885 2.650885 2.650885 2.488829 0.000000 6 Br 2.782243 2.782243 2.782243 2.500000 4.988829 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.075553 -0.803518 2 1 0 -0.931456 0.537776 -0.803518 3 1 0 0.931456 0.537776 -0.803518 4 6 0 0.000000 0.000000 -0.737575 5 17 0 0.000000 0.000000 -3.226404 6 35 0 0.000000 0.000000 1.762425 --------------------------------------------------------------------- Rotational constants (GHZ): 144.4931600 0.8182504 0.8182504 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 40.8957120035 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 783. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 2.06D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=987799. 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) = -68.0983786311 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.3694 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 783. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000094 0.000326500 0.001440283 2 1 0.000282804 -0.000163169 0.001440283 3 1 -0.000282710 -0.000163332 0.001440283 4 6 -0.000000000 0.000000000 -0.004941525 5 17 -0.000000000 0.000000000 0.001508469 6 35 -0.000000000 -0.000000000 -0.000887792 ------------------------------------------------------------------- Cartesian Forces: Max 0.004941525 RMS 0.001374881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002101878 RMS 0.000596723 Search for a local minimum. Step number 1 out of a maximum of 34 on scan point 9 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00682 0.01646 0.01662 0.01670 0.07510 Eigenvalues --- 0.08147 0.10457 0.10481 0.31600 0.33017 Eigenvalues --- 0.349661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.72548982D-04 EMin= 6.82116155D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02484443 RMS(Int)= 0.00119490 Iteration 2 RMS(Cart)= 0.00052395 RMS(Int)= 0.00104957 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00104957 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.70D-05 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03632 0.00022 0.00000 -0.00098 -0.00075 2.03557 R2 5.00945 -0.00003 0.00000 -0.04841 -0.04867 4.96078 R3 2.03632 0.00022 0.00000 -0.00098 -0.00075 2.03557 R4 5.00945 -0.00003 0.00000 -0.04841 -0.04867 4.96078 R5 2.03632 0.00020 0.00000 -0.00098 -0.00075 2.03557 R6 5.00945 -0.00002 0.00000 -0.04841 -0.04867 4.96078 R7 4.70321 -0.00140 0.00000 -0.13814 -0.13764 4.56557 R8 4.72432 -0.00089 0.00000 0.00000 -0.00000 4.72432 A1 2.08792 0.00005 0.00000 0.00855 0.00576 2.09368 A2 2.08792 0.00017 0.00000 0.00868 0.00576 2.09368 A3 1.63203 -0.00061 0.00000 -0.04097 -0.04086 1.59117 A4 2.08792 0.00017 0.00000 0.00868 0.00576 2.09368 A5 1.63203 -0.00061 0.00000 -0.04097 -0.04086 1.59117 A6 1.63203 -0.00062 0.00000 -0.04100 -0.04086 1.59117 A7 0.71808 0.00009 0.00000 0.00876 0.00836 0.72644 A8 0.71808 0.00012 0.00000 0.00879 0.00836 0.72644 A9 0.71808 0.00012 0.00000 0.00879 0.00836 0.72644 A10 3.14159 0.00000 0.00000 0.00001 0.00000 3.14159 A11 3.14159 -0.00000 0.00000 -0.00002 0.00000 3.14159 D1 2.93039 0.00210 0.00000 0.14010 0.14066 3.07105 D2 -2.09440 0.00008 0.00000 0.00008 -0.00000 -2.09440 D3 2.09440 0.00004 0.00000 0.00004 0.00000 2.09440 D4 -1.12678 0.00001 0.00000 -0.00204 -0.00200 -1.12877 D5 -2.09440 -0.00004 0.00000 -0.00004 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.002102 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.073117 0.001800 NO RMS Displacement 0.024777 0.001200 NO Predicted change in Energy=-2.998504D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000310 1.076953 -0.766016 2 1 0 0.932824 -0.538208 -0.766016 3 1 0 -0.932514 -0.538745 -0.766016 4 6 0 0.000000 0.000000 -0.744072 5 17 0 0.000000 0.000000 -3.160067 6 35 0 0.000000 0.000000 1.755928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.865338 0.000000 3 H 1.865338 1.865338 0.000000 4 C 1.077177 1.077177 1.077177 0.000000 5 Cl 2.625130 2.625130 2.625130 2.415995 0.000000 6 Br 2.742268 2.742268 2.742268 2.500000 4.915995 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.076953 -0.781981 2 1 0 -0.932669 0.538477 -0.781981 3 1 0 0.932669 0.538477 -0.781981 4 6 0 0.000000 0.000000 -0.760037 5 17 0 0.000000 0.000000 -3.176032 6 35 0 0.000000 0.000000 1.739963 --------------------------------------------------------------------- Rotational constants (GHZ): 144.1175819 0.8415937 0.8415937 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 41.3434173061 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 2.03D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) 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 symmetry-blocked form, NReq=987799. 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) = -68.0986968866 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.3689 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000004 0.000013628 0.000354167 2 1 0.000011804 -0.000006811 0.000354167 3 1 -0.000011800 -0.000006818 0.000354167 4 6 -0.000000000 0.000000000 -0.005966357 5 17 -0.000000000 0.000000000 -0.000176836 6 35 -0.000000000 -0.000000000 0.005080692 ------------------------------------------------------------------- Cartesian Forces: Max 0.005966357 RMS 0.001853210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005080692 RMS 0.001041346 Search for a local minimum. Step number 2 out of a maximum of 34 on scan point 9 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.18D-04 DEPred=-3.00D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 1.0251D+00 6.7854D-01 Trust test= 1.06D+00 RLast= 2.26D-01 DXMaxT set to 6.79D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00751 0.01446 0.01642 0.01665 0.07638 Eigenvalues --- 0.08285 0.10422 0.10423 0.31486 0.32799 Eigenvalues --- 0.348571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.69256880D-06 EMin= 7.50696126D-03 Quartic linear search produced a step of 0.12547. Iteration 1 RMS(Cart)= 0.00337729 RMS(Int)= 0.00016624 Iteration 2 RMS(Cart)= 0.00001708 RMS(Int)= 0.00016523 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016523 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.48D-04 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03557 -0.00002 -0.00009 -0.00008 -0.00011 2.03546 R2 4.96078 0.00010 -0.00611 0.01286 0.00673 4.96750 R3 2.03557 -0.00002 -0.00009 -0.00008 -0.00011 2.03546 R4 4.96078 0.00010 -0.00611 0.01286 0.00673 4.96750 R5 2.03557 -0.00003 -0.00009 -0.00007 -0.00011 2.03546 R6 4.96078 0.00010 -0.00611 0.01283 0.00673 4.96750 R7 4.56557 -0.00010 -0.01727 0.00944 -0.00776 4.55781 R8 4.72432 0.00508 -0.00000 0.00000 0.00000 4.72432 A1 2.09368 0.00000 0.00072 0.00035 0.00043 2.09410 A2 2.09368 0.00001 0.00072 0.00007 0.00043 2.09410 A3 1.59117 -0.00011 -0.00513 -0.00229 -0.00741 1.58376 A4 2.09368 0.00001 0.00072 0.00007 0.00043 2.09410 A5 1.59117 -0.00011 -0.00513 -0.00229 -0.00741 1.58376 A6 1.59117 -0.00011 -0.00513 -0.00226 -0.00741 1.58376 A7 0.72644 -0.00002 0.00105 -0.00192 -0.00098 0.72546 A8 0.72644 -0.00002 0.00105 -0.00198 -0.00098 0.72546 A9 0.72644 -0.00002 0.00105 -0.00198 -0.00098 0.72546 A10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00001 0.00000 3.14159 D1 3.07105 0.00037 0.01765 0.00790 0.02563 3.09668 D2 -2.09440 0.00000 -0.00000 -0.00019 0.00000 -2.09440 D3 2.09440 0.00000 0.00000 -0.00009 0.00000 2.09440 D4 -1.12877 0.00001 -0.00025 0.00038 0.00023 -1.12854 D5 -2.09440 -0.00000 0.00000 0.00009 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.008825 0.001800 NO RMS Displacement 0.003380 0.001200 NO Predicted change in Energy=-7.236965D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000310 1.077028 -0.762709 2 1 0 0.932889 -0.538246 -0.762709 3 1 0 -0.932579 -0.538783 -0.762709 4 6 0 0.000000 0.000000 -0.748742 5 17 0 0.000000 0.000000 -3.160629 6 35 0 0.000000 0.000000 1.751258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.865468 0.000000 3 H 1.865468 1.865468 0.000000 4 C 1.077119 1.077119 1.077119 0.000000 5 Cl 2.628690 2.628690 2.628690 2.411887 0.000000 6 Br 2.734962 2.734962 2.734962 2.500000 4.911887 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.077028 -0.775541 2 1 0 -0.932734 0.538514 -0.775541 3 1 0 0.932734 0.538514 -0.775541 4 6 0 0.000000 0.000000 -0.761574 5 17 0 0.000000 0.000000 -3.173461 6 35 0 0.000000 0.000000 1.738426 --------------------------------------------------------------------- Rotational constants (GHZ): 144.0975248 0.8429805 0.8429805 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 41.3690081116 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 2.03D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=987799. 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) = -68.0987029091 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.3688 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000005 0.000017337 -0.000090232 2 1 0.000015017 -0.000008664 -0.000090232 3 1 -0.000015012 -0.000008673 -0.000090232 4 6 -0.000000000 0.000000000 -0.005829661 5 17 -0.000000000 -0.000000000 0.000188163 6 35 0.000000000 -0.000000000 0.005912193 ------------------------------------------------------------------- Cartesian Forces: Max 0.005912193 RMS 0.001957886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005912193 RMS 0.001207129 Search for a local minimum. Step number 3 out of a maximum of 34 on scan point 9 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.02D-06 DEPred=-7.24D-06 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 3.20D-02 DXNew= 1.1412D+00 9.5865D-02 Trust test= 8.32D-01 RLast= 3.20D-02 DXMaxT set to 6.79D-01 ITU= 1 1 0 Eigenvalues --- 0.00682 0.01640 0.01663 0.01776 0.07642 Eigenvalues --- 0.08294 0.10419 0.10420 0.31476 0.32819 Eigenvalues --- 0.348431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.14393039D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90460 0.09540 Iteration 1 RMS(Cart)= 0.00101580 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000330 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.57D-05 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03546 0.00003 0.00001 0.00002 0.00003 2.03549 R2 4.96750 -0.00005 -0.00064 -0.00449 -0.00513 4.96237 R3 2.03546 0.00003 0.00001 0.00002 0.00003 2.03549 R4 4.96750 -0.00005 -0.00064 -0.00449 -0.00513 4.96237 R5 2.03546 0.00003 0.00001 0.00002 0.00003 2.03549 R6 4.96750 -0.00005 -0.00064 -0.00449 -0.00513 4.96237 R7 4.55781 -0.00004 0.00074 -0.00580 -0.00506 4.55274 R8 4.72432 0.00591 -0.00000 0.00000 0.00000 4.72432 A1 2.09410 -0.00000 -0.00004 0.00000 -0.00001 2.09409 A2 2.09410 -0.00000 -0.00004 0.00003 -0.00001 2.09409 A3 1.58376 0.00002 0.00071 -0.00042 0.00028 1.58405 A4 2.09410 -0.00000 -0.00004 0.00003 -0.00001 2.09409 A5 1.58376 0.00002 0.00071 -0.00042 0.00028 1.58405 A6 1.58376 0.00002 0.00071 -0.00043 0.00028 1.58405 A7 0.72546 0.00002 0.00009 0.00069 0.00079 0.72625 A8 0.72546 0.00002 0.00009 0.00070 0.00079 0.72625 A9 0.72546 0.00002 0.00009 0.00070 0.00079 0.72625 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 3.09668 -0.00006 -0.00245 0.00147 -0.00098 3.09570 D2 -2.09440 0.00000 0.00000 0.00002 0.00000 -2.09440 D3 2.09440 0.00000 0.00000 0.00001 0.00000 2.09440 D4 -1.12854 -0.00000 -0.00002 -0.00016 -0.00019 -1.12873 D5 -2.09440 -0.00000 0.00000 -0.00001 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.004506 0.001800 NO RMS Displacement 0.001016 0.001200 YES Predicted change in Energy=-5.544453D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000310 1.077040 -0.763308 2 1 0 0.932899 -0.538251 -0.763308 3 1 0 -0.932589 -0.538788 -0.763308 4 6 0 0.000000 0.000000 -0.749037 5 17 0 0.000000 0.000000 -3.158245 6 35 0 0.000000 0.000000 1.750963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.865487 0.000000 3 H 1.865487 1.865487 0.000000 4 C 1.077134 1.077134 1.077134 0.000000 5 Cl 2.625973 2.625973 2.625973 2.409208 0.000000 6 Br 2.735247 2.735247 2.735247 2.500000 4.909208 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.077040 -0.776577 2 1 0 -0.932744 0.538520 -0.776577 3 1 0 0.932744 0.538520 -0.776577 4 6 0 0.000000 0.000000 -0.762306 5 17 0 0.000000 0.000000 -3.171513 6 35 0 0.000000 0.000000 1.737694 --------------------------------------------------------------------- Rotational constants (GHZ): 144.0944887 0.8438451 0.8438451 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 41.3859535171 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 2.02D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=987799. 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) = -68.0987033394 A.U. after 7 cycles NFock= 7 Conv=0.19D-08 -V/T= 2.3688 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000001 -0.000003796 0.000008295 2 1 -0.000003288 0.000001897 0.000008295 3 1 0.000003287 0.000001899 0.000008295 4 6 -0.000000000 -0.000000000 -0.005950326 5 17 -0.000000000 -0.000000000 -0.000046819 6 35 0.000000000 -0.000000000 0.005972260 ------------------------------------------------------------------- Cartesian Forces: Max 0.005972260 RMS 0.001987135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005972260 RMS 0.001219096 Search for a local minimum. Step number 4 out of a maximum of 34 on scan point 9 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.30D-07 DEPred=-5.54D-07 R= 7.76D-01 Trust test= 7.76D-01 RLast= 1.04D-02 DXMaxT set to 6.79D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00898 0.01640 0.01663 0.01793 0.07642 Eigenvalues --- 0.08294 0.10419 0.10420 0.31482 0.32877 Eigenvalues --- 0.348411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.00919061D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74001 0.22109 0.03890 Iteration 1 RMS(Cart)= 0.00027071 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000121 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.34D-07 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03549 -0.00001 -0.00000 0.00000 0.00000 2.03549 R2 4.96237 0.00001 0.00107 0.00000 0.00107 4.96344 R3 2.03549 -0.00001 -0.00000 0.00000 0.00000 2.03549 R4 4.96237 0.00001 0.00107 0.00000 0.00107 4.96344 R5 2.03549 -0.00001 -0.00000 0.00000 0.00000 2.03549 R6 4.96237 0.00001 0.00107 0.00000 0.00107 4.96344 R7 4.55274 0.00002 0.00162 -0.00000 0.00162 4.55436 R8 4.72432 0.00597 -0.00000 0.00000 0.00000 4.72432 A1 2.09409 0.00000 -0.00001 -0.00000 -0.00001 2.09408 A2 2.09409 -0.00000 -0.00001 0.00000 -0.00001 2.09408 A3 1.58405 0.00000 0.00021 0.00000 0.00021 1.58426 A4 2.09409 -0.00000 -0.00001 0.00000 -0.00001 2.09408 A5 1.58405 0.00000 0.00021 0.00000 0.00021 1.58426 A6 1.58405 0.00000 0.00021 0.00000 0.00021 1.58426 A7 0.72625 -0.00000 -0.00017 0.00000 -0.00017 0.72609 A8 0.72625 -0.00000 -0.00017 0.00000 -0.00017 0.72609 A9 0.72625 -0.00000 -0.00017 0.00000 -0.00017 0.72609 A10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A11 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D1 3.09570 -0.00000 -0.00074 -0.00000 -0.00074 3.09496 D2 -2.09440 -0.00000 0.00000 0.00000 -0.00000 -2.09440 D3 2.09440 -0.00000 -0.00000 0.00000 0.00000 2.09440 D4 -1.12873 0.00000 0.00004 0.00000 0.00004 -1.12869 D5 -2.09440 0.00000 0.00000 -0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001129 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-3.262374D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0771 -DE/DX = 0.0 ! ! R2 R(1,5) 2.626 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0771 -DE/DX = 0.0 ! ! R4 R(2,5) 2.626 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0771 -DE/DX = 0.0 ! ! R6 R(3,5) 2.626 -DE/DX = 0.0 ! ! R7 R(4,5) 2.4092 -DE/DX = 0.0 ! ! R8 R(4,6) 2.5 -DE/DX = 0.006 ! ! A1 A(1,4,2) 119.9826 -DE/DX = 0.0 ! ! A2 A(1,4,3) 119.9826 -DE/DX = 0.0 ! ! A3 A(1,4,6) 90.7592 -DE/DX = 0.0 ! ! A4 A(2,4,3) 119.9826 -DE/DX = 0.0 ! ! A5 A(2,4,6) 90.7592 -DE/DX = 0.0 ! ! A6 A(3,4,6) 90.7592 -DE/DX = 0.0 ! ! A7 A(1,5,2) 41.6113 -DE/DX = 0.0 ! ! A8 A(1,5,3) 41.6113 -DE/DX = 0.0 ! ! A9 A(2,5,3) 41.6113 -DE/DX = 0.0 ! ! A10 L(5,4,6,1,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(5,4,6,1,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,4,3,2) 177.3708 -DE/DX = 0.0 ! ! D2 D(1,4,6,2) -120.0 -DE/DX = 0.0 ! ! D3 D(1,4,6,3) 120.0 -DE/DX = 0.0 ! ! D4 D(1,5,3,2) -64.6714 -DE/DX = 0.0 ! ! D5 D(2,4,6,3) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01760648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000310 1.077037 -0.771615 2 1 0 0.932896 -0.538250 -0.771615 3 1 0 -0.932586 -0.538787 -0.771615 4 6 0 0.000000 0.000000 -0.757112 5 17 0 0.000000 0.000000 -3.167175 6 35 0 0.000000 0.000000 1.792888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.865482 0.000000 3 H 1.865482 1.865482 0.000000 4 C 1.077134 1.077134 1.077134 0.000000 5 Cl 2.626541 2.626541 2.626541 2.410063 0.000000 6 Br 2.781489 2.781489 2.781489 2.550000 4.960063 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000000 -1.077037 -0.805247 2 1 0 -0.932741 0.538518 -0.805247 3 1 0 0.932741 0.538518 -0.805247 4 6 0 0.000000 0.000000 -0.790745 5 17 0 0.000000 0.000000 -3.200808 6 35 0 0.000000 0.000000 1.759255 --------------------------------------------------------------------- Rotational constants (GHZ): 144.0952804 0.8257989 0.8257989 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 41.0857476430 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 2.03D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=987799. 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) = -68.0990688201 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.3693 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000073 0.000252470 0.001381013 2 1 0.000218682 -0.000126172 0.001381013 3 1 -0.000218609 -0.000126298 0.001381013 4 6 -0.000000000 0.000000000 -0.007649564 5 17 -0.000000000 -0.000000000 0.001572420 6 35 -0.000000000 -0.000000000 0.001934105 ------------------------------------------------------------------- Cartesian Forces: Max 0.007649564 RMS 0.001981048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002045901 RMS 0.000678651 Search for a local minimum. Step number 1 out of a maximum of 34 on scan point 10 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00898 0.01640 0.01663 0.01793 0.07642 Eigenvalues --- 0.08293 0.10419 0.10420 0.31483 0.32879 Eigenvalues --- 0.348421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.96165530D-04 EMin= 8.98142700D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02553574 RMS(Int)= 0.00144919 Iteration 2 RMS(Cart)= 0.00063558 RMS(Int)= 0.00127793 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00127793 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.02D-04 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03549 0.00022 0.00000 -0.00040 -0.00007 2.03542 R2 4.96344 -0.00006 0.00000 -0.04016 -0.04044 4.92300 R3 2.03549 0.00022 0.00000 -0.00040 -0.00007 2.03542 R4 4.96344 -0.00006 0.00000 -0.04016 -0.04044 4.92300 R5 2.03549 0.00023 0.00000 -0.00039 -0.00007 2.03542 R6 4.96344 -0.00006 0.00000 -0.04019 -0.04044 4.92300 R7 4.55436 -0.00137 0.00000 -0.13640 -0.13591 4.41845 R8 4.81880 0.00193 0.00000 0.00000 -0.00000 4.81880 A1 2.09408 0.00001 0.00000 0.00217 -0.00143 2.09265 A2 2.09408 0.00004 0.00000 0.00207 -0.00143 2.09265 A3 1.58426 -0.00059 0.00000 -0.04518 -0.04518 1.53908 A4 2.09408 0.00004 0.00000 0.00207 -0.00143 2.09265 A5 1.58426 -0.00059 0.00000 -0.04518 -0.04518 1.53908 A6 1.58426 -0.00059 0.00000 -0.04521 -0.04518 1.53908 A7 0.72609 0.00009 0.00000 0.00648 0.00590 0.73199 A8 0.72609 0.00010 0.00000 0.00646 0.00590 0.73199 A9 0.72609 0.00010 0.00000 0.00646 0.00590 0.73199 A10 3.14159 0.00000 0.00000 0.00002 0.00000 3.14159 A11 3.14159 -0.00000 0.00000 -0.00003 0.00000 3.14159 D1 3.09496 0.00205 0.00000 0.15643 0.15636 -3.03187 D2 -2.09440 0.00002 0.00000 -0.00007 -0.00000 -2.09440 D3 2.09440 0.00001 0.00000 -0.00003 0.00000 2.09440 D4 -1.12869 -0.00001 0.00000 -0.00158 -0.00143 -1.13012 D5 -2.09440 -0.00001 0.00000 0.00003 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.002046 0.000450 NO RMS Force 0.000564 0.000300 NO Maximum Displacement 0.068629 0.001800 NO RMS Displacement 0.025478 0.001200 NO Predicted change in Energy=-3.120439D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000310 1.076558 -0.759277 2 1 0 0.932482 -0.538011 -0.759277 3 1 0 -0.932172 -0.538548 -0.759277 4 6 0 0.000000 0.000000 -0.793429 5 17 0 0.000000 0.000000 -3.131572 6 35 0 0.000000 0.000000 1.756571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.864654 0.000000 3 H 1.864654 1.864654 0.000000 4 C 1.077100 1.077100 1.077100 0.000000 5 Cl 2.605141 2.605141 2.605141 2.338143 0.000000 6 Br 2.736507 2.736507 2.736507 2.550000 4.888143 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.076558 -0.779029 2 1 0 -0.932327 0.538279 -0.779029 3 1 0 0.932327 0.538279 -0.779029 4 6 0 0.000000 0.000000 -0.813181 5 17 0 0.000000 0.000000 -3.151324 6 35 0 0.000000 0.000000 1.736819 --------------------------------------------------------------------- Rotational constants (GHZ): 144.2233784 0.8491426 0.8491426 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 41.5474142697 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 785. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.99D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) 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 symmetry-blocked form, NReq=987799. 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) = -68.0993944220 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.3687 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 785. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000010 0.000033011 0.000137087 2 1 0.000028593 -0.000016497 0.000137087 3 1 -0.000028583 -0.000016514 0.000137087 4 6 -0.000000000 -0.000000000 -0.008634593 5 17 -0.000000000 -0.000000000 0.000083220 6 35 0.000000000 0.000000000 0.008140113 ------------------------------------------------------------------- Cartesian Forces: Max 0.008634593 RMS 0.002797660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008140113 RMS 0.001662293 Search for a local minimum. Step number 2 out of a maximum of 34 on scan point 10 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.26D-04 DEPred=-3.12D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 1.1412D+00 6.9753D-01 Trust test= 1.04D+00 RLast= 2.33D-01 DXMaxT set to 6.98D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00898 0.01631 0.01655 0.01758 0.07638 Eigenvalues --- 0.08255 0.10426 0.10465 0.31346 0.32617 Eigenvalues --- 0.347081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.33720205D-08 EMin= 8.98130674D-03 Quartic linear search produced a step of 0.08575. Iteration 1 RMS(Cart)= 0.00213765 RMS(Int)= 0.00012001 Iteration 2 RMS(Cart)= 0.00000512 RMS(Int)= 0.00011989 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011989 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.98D-05 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03542 0.00003 -0.00001 0.00006 0.00010 2.03552 R2 4.92300 0.00001 -0.00347 0.00118 -0.00230 4.92070 R3 2.03542 0.00003 -0.00001 0.00006 0.00010 2.03552 R4 4.92300 0.00001 -0.00347 0.00118 -0.00230 4.92070 R5 2.03542 0.00003 -0.00001 0.00006 0.00010 2.03552 R6 4.92300 0.00001 -0.00347 0.00117 -0.00230 4.92070 R7 4.41845 -0.00011 -0.01165 0.00090 -0.01071 4.40774 R8 4.81880 0.00814 -0.00000 0.00000 0.00000 4.81880 A1 2.09265 -0.00000 -0.00012 0.00005 -0.00047 2.09218 A2 2.09265 -0.00001 -0.00012 -0.00005 -0.00047 2.09218 A3 1.53908 -0.00005 -0.00387 -0.00018 -0.00406 1.53502 A4 2.09265 -0.00001 -0.00012 -0.00005 -0.00047 2.09218 A5 1.53908 -0.00005 -0.00387 -0.00018 -0.00406 1.53502 A6 1.53908 -0.00005 -0.00387 -0.00018 -0.00406 1.53502 A7 0.73199 0.00001 0.00051 -0.00015 0.00029 0.73228 A8 0.73199 0.00001 0.00051 -0.00017 0.00029 0.73228 A9 0.73199 0.00001 0.00051 -0.00017 0.00029 0.73228 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 -3.03187 0.00018 0.01341 0.00062 0.01401 -3.01785 D2 -2.09440 -0.00000 -0.00000 -0.00007 0.00000 -2.09440 D3 2.09440 -0.00000 0.00000 -0.00003 0.00000 2.09440 D4 -1.13012 -0.00000 -0.00012 0.00001 -0.00007 -1.13019 D5 -2.09440 0.00000 0.00000 0.00003 -0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.005917 0.001800 NO RMS Displacement 0.002138 0.001200 NO Predicted change in Energy=-2.201598D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000310 1.076461 -0.758034 2 1 0 0.932398 -0.537962 -0.758034 3 1 0 -0.932088 -0.538499 -0.758034 4 6 0 0.000000 0.000000 -0.796560 5 17 0 0.000000 0.000000 -3.129035 6 35 0 0.000000 0.000000 1.753440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.864486 0.000000 3 H 1.864486 1.864486 0.000000 4 C 1.077151 1.077151 1.077151 0.000000 5 Cl 2.603922 2.603922 2.603922 2.332474 0.000000 6 Br 2.732448 2.732448 2.732448 2.550000 4.882474 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000000 -1.076461 -0.776450 2 1 0 -0.932243 0.538231 -0.776450 3 1 0 0.932243 0.538231 -0.776450 4 6 0 0.000000 0.000000 -0.814976 5 17 0 0.000000 0.000000 -3.147450 6 35 0 0.000000 0.000000 1.735024 --------------------------------------------------------------------- Rotational constants (GHZ): 144.2493562 0.8510271 0.8510271 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 41.5843659961 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 786. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.99D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=987799. 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) = -68.0993965551 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.3687 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 786. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000001 -0.000003578 0.000000500 2 1 -0.000003099 0.000001788 0.000000500 3 1 0.000003098 0.000001790 0.000000500 4 6 -0.000000000 -0.000000000 -0.008691146 5 17 0.000000000 -0.000000000 -0.000002637 6 35 -0.000000000 -0.000000000 0.008692284 ------------------------------------------------------------------- Cartesian Forces: Max 0.008692284 RMS 0.002897239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008692284 RMS 0.001774305 Search for a local minimum. Step number 3 out of a maximum of 34 on scan point 10 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.13D-06 DEPred=-2.20D-06 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 1.1731D+00 5.8289D-02 Trust test= 9.69D-01 RLast= 1.94D-02 DXMaxT set to 6.98D-01 ITU= 1 1 0 Eigenvalues --- 0.00941 0.01630 0.01654 0.01740 0.07632 Eigenvalues --- 0.08243 0.10429 0.10474 0.31330 0.32570 Eigenvalues --- 0.346961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.56881052D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99564 0.00436 Iteration 1 RMS(Cart)= 0.00001346 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.42D-07 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03552 -0.00000 -0.00000 -0.00001 -0.00001 2.03551 R2 4.92070 0.00000 0.00001 0.00004 0.00005 4.92075 R3 2.03552 -0.00000 -0.00000 -0.00001 -0.00001 2.03551 R4 4.92070 0.00000 0.00001 0.00004 0.00005 4.92075 R5 2.03552 -0.00000 -0.00000 -0.00001 -0.00001 2.03551 R6 4.92070 0.00000 0.00001 0.00004 0.00005 4.92075 R7 4.40774 0.00000 0.00005 0.00003 0.00008 4.40781 R8 4.81880 0.00869 -0.00000 0.00000 0.00000 4.81880 A1 2.09218 0.00000 0.00000 -0.00000 0.00000 2.09218 A2 2.09218 -0.00000 0.00000 -0.00000 0.00000 2.09218 A3 1.53502 -0.00000 0.00002 -0.00001 0.00001 1.53503 A4 2.09218 -0.00000 0.00000 -0.00000 0.00000 2.09218 A5 1.53502 -0.00000 0.00002 -0.00001 0.00001 1.53503 A6 1.53502 -0.00000 0.00002 -0.00001 0.00001 1.53503 A7 0.73228 -0.00000 -0.00000 -0.00001 -0.00001 0.73227 A8 0.73228 -0.00000 -0.00000 -0.00001 -0.00001 0.73227 A9 0.73228 -0.00000 -0.00000 -0.00001 -0.00001 0.73227 A10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A11 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D1 -3.01785 0.00000 -0.00006 0.00004 -0.00002 -3.01788 D2 -2.09440 -0.00000 0.00000 -0.00000 0.00000 -2.09440 D3 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 D4 -1.13019 0.00000 0.00000 0.00000 0.00000 -1.13018 D5 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000057 0.001800 YES RMS Displacement 0.000013 0.001200 YES Predicted change in Energy=-1.364498D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0772 -DE/DX = 0.0 ! ! R2 R(1,5) 2.6039 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0772 -DE/DX = 0.0 ! ! R4 R(2,5) 2.6039 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0772 -DE/DX = 0.0 ! ! R6 R(3,5) 2.6039 -DE/DX = 0.0 ! ! R7 R(4,5) 2.3325 -DE/DX = 0.0 ! ! R8 R(4,6) 2.55 -DE/DX = 0.0087 ! ! A1 A(1,4,2) 119.8731 -DE/DX = 0.0 ! ! A2 A(1,4,3) 119.8731 -DE/DX = 0.0 ! ! A3 A(1,4,6) 87.9503 -DE/DX = 0.0 ! ! A4 A(2,4,3) 119.8731 -DE/DX = 0.0 ! ! A5 A(2,4,6) 87.9503 -DE/DX = 0.0 ! ! A6 A(3,4,6) 87.9503 -DE/DX = 0.0 ! ! A7 A(1,5,2) 41.9567 -DE/DX = 0.0 ! ! A8 A(1,5,3) 41.9567 -DE/DX = 0.0 ! ! A9 A(2,5,3) 41.9567 -DE/DX = 0.0 ! ! A10 L(5,4,6,1,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(5,4,6,1,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,4,3,2) -172.9102 -DE/DX = 0.0 ! ! D2 D(1,4,6,2) -120.0 -DE/DX = 0.0 ! ! D3 D(1,4,6,3) 120.0 -DE/DX = 0.0 ! ! D4 D(1,5,3,2) -64.7549 -DE/DX = 0.0 ! ! D5 D(2,4,6,3) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01760648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000310 1.076457 -0.766365 2 1 0 0.932394 -0.537960 -0.766365 3 1 0 -0.932084 -0.538497 -0.766365 4 6 0 0.000000 0.000000 -0.804883 5 17 0 0.000000 0.000000 -3.137398 6 35 0 0.000000 0.000000 1.795117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.864478 0.000000 3 H 1.864478 1.864478 0.000000 4 C 1.077146 1.077146 1.077146 0.000000 5 Cl 2.603950 2.603950 2.603950 2.332515 0.000000 6 Br 2.778480 2.778480 2.778480 2.600000 4.932515 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.076457 -0.805135 2 1 0 -0.932239 0.538228 -0.805135 3 1 0 0.932239 0.538228 -0.805135 4 6 0 0.000000 0.000000 -0.843652 5 17 0 0.000000 0.000000 -3.176168 6 35 0 0.000000 0.000000 1.756348 --------------------------------------------------------------------- Rotational constants (GHZ): 144.2505723 0.8329659 0.8329659 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 41.2953274761 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 785. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 2.00D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=987799. 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) = -68.1000261262 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.3691 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 785. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000054 0.000188504 0.001306482 2 1 0.000163276 -0.000094205 0.001306482 3 1 -0.000163222 -0.000094299 0.001306482 4 6 -0.000000000 -0.000000000 -0.010302954 5 17 -0.000000000 -0.000000000 0.001630397 6 35 -0.000000000 -0.000000000 0.004753113 ------------------------------------------------------------------- Cartesian Forces: Max 0.010302954 RMS 0.002755080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004753113 RMS 0.001108429 Search for a local minimum. Step number 1 out of a maximum of 34 on scan point 11 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00941 0.01630 0.01654 0.01740 0.07632 Eigenvalues --- 0.08243 0.10429 0.10474 0.31330 0.32570 Eigenvalues --- 0.346961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.58660287D-04 EMin= 9.41324137D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02444851 RMS(Int)= 0.00137268 Iteration 2 RMS(Cart)= 0.00060602 RMS(Int)= 0.00120848 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00120848 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.56D-05 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03551 0.00024 0.00000 0.00046 0.00075 2.03626 R2 4.92075 -0.00008 0.00000 -0.03764 -0.03786 4.88290 R3 2.03551 0.00024 0.00000 0.00046 0.00075 2.03626 R4 4.92075 -0.00008 0.00000 -0.03764 -0.03786 4.88290 R5 2.03551 0.00026 0.00000 0.00046 0.00075 2.03626 R6 4.92075 -0.00009 0.00000 -0.03765 -0.03786 4.88290 R7 4.40781 -0.00135 0.00000 -0.12926 -0.12893 4.27888 R8 4.91329 0.00475 0.00000 0.00000 -0.00000 4.91329 A1 2.09218 -0.00003 0.00000 -0.00539 -0.00873 2.08345 A2 2.09218 -0.00009 0.00000 -0.00543 -0.00873 2.08345 A3 1.53503 -0.00057 0.00000 -0.04382 -0.04394 1.49109 A4 2.09218 -0.00009 0.00000 -0.00543 -0.00873 2.08345 A5 1.53503 -0.00057 0.00000 -0.04382 -0.04394 1.49109 A6 1.53503 -0.00057 0.00000 -0.04382 -0.04394 1.49109 A7 0.73227 0.00010 0.00000 0.00484 0.00427 0.73654 A8 0.73227 0.00009 0.00000 0.00484 0.00427 0.73654 A9 0.73227 0.00009 0.00000 0.00484 0.00427 0.73654 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 -3.01788 0.00196 0.00000 0.15112 0.15037 -2.86751 D2 -2.09440 -0.00004 0.00000 -0.00003 0.00000 -2.09440 D3 2.09440 -0.00002 0.00000 -0.00001 0.00000 2.09440 D4 -1.13018 -0.00004 0.00000 -0.00119 -0.00104 -1.13123 D5 -2.09440 0.00002 0.00000 0.00001 -0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.001960 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.066161 0.001800 NO RMS Displacement 0.024465 0.001200 NO Predicted change in Energy=-2.910177D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000309 1.074123 -0.754099 2 1 0 0.930373 -0.536794 -0.754099 3 1 0 -0.930063 -0.537330 -0.754099 4 6 0 0.000000 0.000000 -0.839894 5 17 0 0.000000 0.000000 -3.104181 6 35 0 0.000000 0.000000 1.760106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.860436 0.000000 3 H 1.860436 1.860436 0.000000 4 C 1.077544 1.077544 1.077544 0.000000 5 Cl 2.583917 2.583917 2.583917 2.264288 0.000000 6 Br 2.734039 2.734039 2.734039 2.600000 4.864288 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.074123 -0.779197 2 1 0 -0.930218 0.537062 -0.779197 3 1 0 0.930218 0.537062 -0.779197 4 6 0 0.000000 0.000000 -0.864992 5 17 0 0.000000 0.000000 -3.129279 6 35 0 0.000000 0.000000 1.735008 --------------------------------------------------------------------- Rotational constants (GHZ): 144.8780035 0.8553263 0.8553263 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 41.7528524197 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 785. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.95D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) 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 symmetry-blocked form, NReq=987799. 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) = -68.1003227670 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.3685 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 785. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000002 0.000008120 0.000106761 2 1 0.000007033 -0.000004058 0.000106761 3 1 -0.000007031 -0.000004062 0.000106761 4 6 0.000000000 -0.000000000 -0.010807298 5 17 0.000000000 0.000000000 -0.000062008 6 35 0.000000000 0.000000000 0.010549023 ------------------------------------------------------------------- Cartesian Forces: Max 0.010807298 RMS 0.003559946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010549023 RMS 0.002153495 Search for a local minimum. Step number 2 out of a maximum of 34 on scan point 11 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.97D-04 DEPred=-2.91D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 1.1731D+00 6.6821D-01 Trust test= 1.02D+00 RLast= 2.23D-01 DXMaxT set to 6.98D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00982 0.01619 0.01643 0.01717 0.07496 Eigenvalues --- 0.08041 0.10477 0.10608 0.31182 0.32326 Eigenvalues --- 0.345471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.42328916D-07 EMin= 9.81900942D-03 Quartic linear search produced a step of 0.03522. Iteration 1 RMS(Cart)= 0.00092230 RMS(Int)= 0.00004538 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00004535 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004535 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.79D-05 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03626 0.00000 0.00003 0.00004 0.00009 2.03635 R2 4.88290 0.00003 -0.00133 0.00271 0.00137 4.88427 R3 2.03626 0.00000 0.00003 0.00004 0.00009 2.03635 R4 4.88290 0.00003 -0.00133 0.00271 0.00137 4.88427 R5 2.03626 0.00000 0.00003 0.00004 0.00009 2.03635 R6 4.88290 0.00003 -0.00133 0.00270 0.00137 4.88427 R7 4.27888 -0.00003 -0.00454 0.00205 -0.00248 4.27640 R8 4.91329 0.01055 -0.00000 0.00000 0.00000 4.91329 A1 2.08345 -0.00000 -0.00031 -0.00008 -0.00056 2.08289 A2 2.08345 -0.00001 -0.00031 -0.00015 -0.00056 2.08289 A3 1.49109 -0.00003 -0.00155 -0.00046 -0.00202 1.48907 A4 2.08345 -0.00001 -0.00031 -0.00015 -0.00056 2.08289 A5 1.49109 -0.00003 -0.00155 -0.00046 -0.00202 1.48907 A6 1.49109 -0.00003 -0.00155 -0.00047 -0.00202 1.48907 A7 0.73654 -0.00000 0.00015 -0.00043 -0.00031 0.73623 A8 0.73654 -0.00001 0.00015 -0.00045 -0.00031 0.73623 A9 0.73654 -0.00001 0.00015 -0.00045 -0.00031 0.73623 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 -0.00000 0.00000 -0.00001 0.00000 3.14159 D1 -2.86751 0.00011 0.00530 0.00157 0.00684 -2.86067 D2 -2.09440 -0.00001 0.00000 -0.00004 0.00000 -2.09440 D3 2.09440 -0.00000 0.00000 -0.00002 0.00000 2.09440 D4 -1.13123 -0.00000 -0.00004 0.00009 0.00008 -1.13115 D5 -2.09440 0.00000 -0.00000 0.00002 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002467 0.001800 NO RMS Displacement 0.000922 0.001200 YES Predicted change in Energy=-5.967667D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000309 1.073993 -0.753232 2 1 0 0.930260 -0.536729 -0.753232 3 1 0 -0.929951 -0.537264 -0.753232 4 6 0 0.000000 0.000000 -0.841199 5 17 0 0.000000 0.000000 -3.104172 6 35 0 0.000000 0.000000 1.758801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.860211 0.000000 3 H 1.860211 1.860211 0.000000 4 C 1.077590 1.077590 1.077590 0.000000 5 Cl 2.584643 2.584643 2.584643 2.262973 0.000000 6 Br 2.731990 2.731990 2.731990 2.600000 4.862973 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.073993 -0.777498 2 1 0 -0.930105 0.536997 -0.777498 3 1 0 0.930105 0.536997 -0.777498 4 6 0 0.000000 0.000000 -0.865465 5 17 0 0.000000 0.000000 -3.128438 6 35 0 0.000000 0.000000 1.734535 --------------------------------------------------------------------- Rotational constants (GHZ): 144.9131366 0.8557758 0.8557758 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 41.7615666936 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 785. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.95D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=987799. 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) = -68.1003232974 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.3685 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 785. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000000 0.000001272 -0.000014289 2 1 0.000001102 -0.000000636 -0.000014289 3 1 -0.000001102 -0.000000636 -0.000014289 4 6 -0.000000000 -0.000000000 -0.010751252 5 17 -0.000000000 -0.000000000 0.000033002 6 35 -0.000000000 -0.000000000 0.010761116 ------------------------------------------------------------------- Cartesian Forces: Max 0.010761116 RMS 0.003585408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010761116 RMS 0.002196608 Search for a local minimum. Step number 3 out of a maximum of 34 on scan point 11 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.30D-07 DEPred=-5.97D-07 R= 8.89D-01 Trust test= 8.89D-01 RLast= 8.49D-03 DXMaxT set to 6.98D-01 ITU= 0 1 0 Eigenvalues --- 0.00948 0.01618 0.01643 0.01982 0.07494 Eigenvalues --- 0.08029 0.10480 0.10615 0.31177 0.32312 Eigenvalues --- 0.345421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.40263195D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96193 0.03807 Iteration 1 RMS(Cart)= 0.00012669 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.22D-07 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03635 0.00000 -0.00000 0.00000 -0.00000 2.03635 R2 4.88427 -0.00001 -0.00005 -0.00059 -0.00064 4.88362 R3 2.03635 0.00000 -0.00000 0.00000 -0.00000 2.03635 R4 4.88427 -0.00001 -0.00005 -0.00059 -0.00064 4.88362 R5 2.03635 0.00000 -0.00000 0.00000 -0.00000 2.03635 R6 4.88427 -0.00001 -0.00005 -0.00059 -0.00064 4.88362 R7 4.27640 -0.00001 0.00009 -0.00070 -0.00061 4.27579 R8 4.91329 0.01076 -0.00000 0.00000 0.00000 4.91329 A1 2.08289 0.00000 0.00002 -0.00001 0.00001 2.08290 A2 2.08289 0.00000 0.00002 -0.00001 0.00001 2.08290 A3 1.48907 0.00000 0.00008 -0.00003 0.00005 1.48912 A4 2.08289 0.00000 0.00002 -0.00001 0.00001 2.08290 A5 1.48907 0.00000 0.00008 -0.00003 0.00005 1.48912 A6 1.48907 0.00000 0.00008 -0.00003 0.00005 1.48912 A7 0.73623 0.00000 0.00001 0.00009 0.00010 0.73634 A8 0.73623 0.00000 0.00001 0.00009 0.00010 0.73634 A9 0.73623 0.00000 0.00001 0.00009 0.00010 0.73634 A10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -2.86067 -0.00001 -0.00026 0.00009 -0.00017 -2.86084 D2 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D3 2.09440 0.00000 -0.00000 0.00000 0.00000 2.09440 D4 -1.13115 -0.00000 -0.00000 -0.00002 -0.00003 -1.13118 D5 -2.09440 -0.00000 0.00000 -0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000557 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-1.223082D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0776 -DE/DX = 0.0 ! ! R2 R(1,5) 2.5846 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0776 -DE/DX = 0.0 ! ! R4 R(2,5) 2.5846 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0776 -DE/DX = 0.0 ! ! R6 R(3,5) 2.5846 -DE/DX = 0.0 ! ! R7 R(4,5) 2.263 -DE/DX = 0.0 ! ! R8 R(4,6) 2.6 -DE/DX = 0.0108 ! ! A1 A(1,4,2) 119.3408 -DE/DX = 0.0 ! ! A2 A(1,4,3) 119.3408 -DE/DX = 0.0 ! ! A3 A(1,4,6) 85.3176 -DE/DX = 0.0 ! ! A4 A(2,4,3) 119.3408 -DE/DX = 0.0 ! ! A5 A(2,4,6) 85.3176 -DE/DX = 0.0 ! ! A6 A(3,4,6) 85.3176 -DE/DX = 0.0 ! ! A7 A(1,5,2) 42.183 -DE/DX = 0.0 ! ! A8 A(1,5,3) 42.183 -DE/DX = 0.0 ! ! A9 A(2,5,3) 42.183 -DE/DX = 0.0 ! ! A10 L(5,4,6,1,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(5,4,6,1,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,4,3,2) -163.9043 -DE/DX = 0.0 ! ! D2 D(1,4,6,2) -120.0 -DE/DX = 0.0 ! ! D3 D(1,4,6,3) 120.0 -DE/DX = 0.0 ! ! D4 D(1,5,3,2) -64.8102 -DE/DX = 0.0 ! ! D5 D(2,4,6,3) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01760648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000309 1.073996 -0.761646 2 1 0 0.930262 -0.536730 -0.761646 3 1 0 -0.929953 -0.537266 -0.761646 4 6 0 0.000000 0.000000 -0.849559 5 17 0 0.000000 0.000000 -3.112211 6 35 0 0.000000 0.000000 1.800441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.860215 0.000000 3 H 1.860215 1.860215 0.000000 4 C 1.077588 1.077588 1.077588 0.000000 5 Cl 2.584303 2.584303 2.584303 2.262652 0.000000 6 Br 2.778086 2.778086 2.778086 2.650000 4.912652 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.073996 -0.806328 2 1 0 -0.930108 0.536998 -0.806328 3 1 0 0.930108 0.536998 -0.806328 4 6 0 0.000000 0.000000 -0.894240 5 17 0 0.000000 0.000000 -3.156892 6 35 0 0.000000 0.000000 1.755760 --------------------------------------------------------------------- Rotational constants (GHZ): 144.9124166 0.8376361 0.8376361 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 41.4808388231 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.95D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=987799. 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) = -68.1011532357 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.3689 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000040 0.000138831 0.001212016 2 1 0.000120251 -0.000069381 0.001212016 3 1 -0.000120211 -0.000069450 0.001212016 4 6 -0.000000000 0.000000000 -0.012210945 5 17 -0.000000000 0.000000000 0.001663937 6 35 -0.000000000 -0.000000000 0.006910960 ------------------------------------------------------------------- Cartesian Forces: Max 0.012210945 RMS 0.003367343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006910960 RMS 0.001502157 Search for a local minimum. Step number 1 out of a maximum of 34 on scan point 12 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00948 0.01618 0.01643 0.01982 0.07495 Eigenvalues --- 0.08029 0.10480 0.10615 0.31176 0.32311 Eigenvalues --- 0.345421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.13326504D-04 EMin= 9.47643227D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02362771 RMS(Int)= 0.00123232 Iteration 2 RMS(Cart)= 0.00055188 RMS(Int)= 0.00107716 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00107716 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.04D-05 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03635 0.00026 0.00000 0.00125 0.00148 2.03782 R2 4.88362 -0.00011 0.00000 -0.04143 -0.04160 4.84203 R3 2.03635 0.00026 0.00000 0.00125 0.00148 2.03782 R4 4.88362 -0.00011 0.00000 -0.04143 -0.04160 4.84203 R5 2.03635 0.00028 0.00000 0.00125 0.00148 2.03782 R6 4.88362 -0.00011 0.00000 -0.04141 -0.04160 4.84203 R7 4.27579 -0.00133 0.00000 -0.12678 -0.12658 4.14922 R8 5.00777 0.00691 0.00000 0.00000 -0.00000 5.00777 A1 2.08290 -0.00007 0.00000 -0.01163 -0.01443 2.06847 A2 2.08290 -0.00020 0.00000 -0.01150 -0.01443 2.06847 A3 1.48912 -0.00054 0.00000 -0.04124 -0.04143 1.44769 A4 2.08290 -0.00020 0.00000 -0.01150 -0.01443 2.06847 A5 1.48912 -0.00054 0.00000 -0.04124 -0.04143 1.44769 A6 1.48912 -0.00055 0.00000 -0.04123 -0.04143 1.44769 A7 0.73634 0.00010 0.00000 0.00440 0.00388 0.74022 A8 0.73634 0.00007 0.00000 0.00442 0.00388 0.74022 A9 0.73634 0.00007 0.00000 0.00442 0.00388 0.74022 A10 3.14159 0.00001 0.00000 -0.00001 0.00000 3.14159 A11 3.14159 -0.00001 0.00000 0.00001 0.00000 3.14159 D1 -2.86084 0.00184 0.00000 0.13961 0.13837 -2.72247 D2 -2.09440 -0.00009 0.00000 0.00009 0.00000 -2.09440 D3 2.09440 -0.00004 0.00000 0.00004 0.00000 2.09440 D4 -1.13118 -0.00006 0.00000 -0.00104 -0.00095 -1.13213 D5 -2.09440 0.00004 0.00000 -0.00004 -0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.001836 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.063429 0.001800 NO RMS Displacement 0.023690 0.001200 NO Predicted change in Energy=-2.674107D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000308 1.070208 -0.750558 2 1 0 0.926981 -0.534837 -0.750558 3 1 0 -0.926673 -0.535371 -0.750558 4 6 0 0.000000 0.000000 -0.882975 5 17 0 0.000000 0.000000 -3.078646 6 35 0 0.000000 0.000000 1.767025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.853655 0.000000 3 H 1.853655 1.853655 0.000000 4 C 1.078369 1.078369 1.078369 0.000000 5 Cl 2.562291 2.562291 2.562291 2.195671 0.000000 6 Br 2.735612 2.735612 2.735612 2.650000 4.845671 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.070208 -0.782679 2 1 0 -0.926827 0.535104 -0.782679 3 1 0 0.926827 0.535104 -0.782679 4 6 0 0.000000 0.000000 -0.915096 5 17 0 0.000000 0.000000 -3.110767 6 35 0 0.000000 0.000000 1.734904 --------------------------------------------------------------------- Rotational constants (GHZ): 145.9400230 0.8596919 0.8596919 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 41.9491191907 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.89D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) 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 symmetry-blocked form, NReq=987799. 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) = -68.1013915557 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.3682 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000021 -0.000071869 0.000141005 2 1 -0.000062250 0.000035916 0.000141005 3 1 0.000062230 0.000035952 0.000141005 4 6 -0.000000000 -0.000000000 -0.011891961 5 17 -0.000000000 0.000000000 -0.000756464 6 35 0.000000000 0.000000000 0.012225409 ------------------------------------------------------------------- Cartesian Forces: Max 0.012225409 RMS 0.004024417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012225409 RMS 0.002497298 Search for a local minimum. Step number 2 out of a maximum of 34 on scan point 12 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.38D-04 DEPred=-2.67D-04 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 1.1731D+00 6.4473D-01 Trust test= 8.91D-01 RLast= 2.15D-01 DXMaxT set to 6.98D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01180 0.01605 0.01631 0.01876 0.07271 Eigenvalues --- 0.07739 0.10545 0.10783 0.31024 0.32122 Eigenvalues --- 0.343791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.19338134D-06 EMin= 1.18005101D-02 Quartic linear search produced a step of -0.09183. Iteration 1 RMS(Cart)= 0.00295450 RMS(Int)= 0.00009835 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00009834 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009834 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.15D-05 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03782 -0.00012 -0.00014 0.00001 -0.00015 2.03767 R2 4.84203 0.00017 0.00382 0.00895 0.01278 4.85481 R3 2.03782 -0.00012 -0.00014 0.00001 -0.00015 2.03767 R4 4.84203 0.00017 0.00382 0.00895 0.01278 4.85481 R5 2.03782 -0.00013 -0.00014 0.00001 -0.00015 2.03767 R6 4.84203 0.00017 0.00382 0.00895 0.01278 4.85481 R7 4.14922 0.00026 0.01162 0.00575 0.01736 4.16658 R8 5.00777 0.01223 0.00000 0.00000 0.00000 5.00777 A1 2.06847 0.00000 0.00133 -0.00092 0.00070 2.06917 A2 2.06847 0.00000 0.00133 -0.00088 0.00070 2.06917 A3 1.44769 0.00000 0.00380 -0.00214 0.00168 1.44938 A4 2.06847 0.00000 0.00133 -0.00088 0.00070 2.06917 A5 1.44769 0.00000 0.00380 -0.00214 0.00168 1.44938 A6 1.44769 0.00000 0.00380 -0.00215 0.00168 1.44938 A7 0.74022 -0.00007 -0.00036 -0.00164 -0.00194 0.73828 A8 0.74022 -0.00007 -0.00036 -0.00163 -0.00194 0.73828 A9 0.74022 -0.00007 -0.00036 -0.00163 -0.00194 0.73828 A10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D1 -2.72247 -0.00001 -0.01271 0.00706 -0.00554 -2.72801 D2 -2.09440 -0.00000 0.00000 0.00003 0.00000 -2.09440 D3 2.09440 -0.00000 0.00000 0.00002 0.00000 2.09440 D4 -1.13213 0.00002 0.00009 0.00042 0.00048 -1.13165 D5 -2.09440 0.00000 0.00000 -0.00002 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.012756 0.001800 NO RMS Displacement 0.002955 0.001200 NO Predicted change in Energy=-6.111407D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000308 1.070350 -0.749934 2 1 0 0.927104 -0.534908 -0.749934 3 1 0 -0.926796 -0.535442 -0.749934 4 6 0 0.000000 0.000000 -0.880539 5 17 0 0.000000 0.000000 -3.085396 6 35 0 0.000000 0.000000 1.769461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.853900 0.000000 3 H 1.853900 1.853900 0.000000 4 C 1.078289 1.078289 1.078289 0.000000 5 Cl 2.569053 2.569053 2.569053 2.204857 0.000000 6 Br 2.737334 2.737334 2.737334 2.650000 4.854857 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.070350 -0.781841 2 1 0 -0.926950 0.535175 -0.781841 3 1 0 0.926950 0.535175 -0.781841 4 6 0 0.000000 0.000000 -0.912447 5 17 0 0.000000 0.000000 -3.117304 6 35 0 0.000000 0.000000 1.737553 --------------------------------------------------------------------- Rotational constants (GHZ): 145.9013335 0.8566540 0.8566540 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 41.8833909028 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.90D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=987799. 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) = -68.1013966065 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.3683 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000007 0.000025961 -0.000049764 2 1 0.000022486 -0.000012974 -0.000049764 3 1 -0.000022479 -0.000012987 -0.000049764 4 6 -0.000000000 -0.000000000 -0.011743247 5 17 -0.000000000 0.000000000 0.000113596 6 35 0.000000000 0.000000000 0.011778942 ------------------------------------------------------------------- Cartesian Forces: Max 0.011778942 RMS 0.003920528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011778942 RMS 0.002404439 Search for a local minimum. Step number 3 out of a maximum of 34 on scan point 12 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.05D-06 DEPred=-6.11D-06 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 1.1731D+00 8.7125D-02 Trust test= 8.26D-01 RLast= 2.90D-02 DXMaxT set to 6.98D-01 ITU= 1 1 0 Eigenvalues --- 0.01271 0.01606 0.01631 0.02092 0.07281 Eigenvalues --- 0.07751 0.10542 0.10775 0.31054 0.32266 Eigenvalues --- 0.343921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.88800165D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91079 0.08921 Iteration 1 RMS(Cart)= 0.00034164 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.22D-06 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03767 0.00003 0.00001 0.00002 0.00003 2.03770 R2 4.85481 -0.00003 -0.00114 -0.00051 -0.00165 4.85315 R3 2.03767 0.00003 0.00001 0.00002 0.00003 2.03770 R4 4.85481 -0.00003 -0.00114 -0.00051 -0.00165 4.85315 R5 2.03767 0.00003 0.00001 0.00002 0.00003 2.03770 R6 4.85481 -0.00003 -0.00114 -0.00051 -0.00165 4.85315 R7 4.16658 -0.00003 -0.00155 0.00044 -0.00111 4.16547 R8 5.00777 0.01178 -0.00000 0.00000 0.00000 5.00777 A1 2.06917 0.00000 -0.00006 0.00021 0.00016 2.06932 A2 2.06917 0.00001 -0.00006 0.00022 0.00016 2.06932 A3 1.44938 0.00001 -0.00015 0.00053 0.00038 1.44976 A4 2.06917 0.00001 -0.00006 0.00022 0.00016 2.06932 A5 1.44938 0.00001 -0.00015 0.00053 0.00038 1.44976 A6 1.44938 0.00001 -0.00015 0.00053 0.00038 1.44976 A7 0.73828 0.00002 0.00017 0.00014 0.00031 0.73859 A8 0.73828 0.00002 0.00017 0.00014 0.00031 0.73859 A9 0.73828 0.00002 0.00017 0.00014 0.00031 0.73859 A10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -2.72801 -0.00003 0.00049 -0.00175 -0.00125 -2.72926 D2 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D4 -1.13165 -0.00000 -0.00004 -0.00003 -0.00008 -1.13173 D5 -2.09440 -0.00000 0.00000 -0.00000 -0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001307 0.001800 YES RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-1.250301D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0783 -DE/DX = 0.0 ! ! R2 R(1,5) 2.5691 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0783 -DE/DX = 0.0 ! ! R4 R(2,5) 2.5691 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0783 -DE/DX = 0.0 ! ! R6 R(3,5) 2.5691 -DE/DX = 0.0 ! ! R7 R(4,5) 2.2049 -DE/DX = 0.0 ! ! R8 R(4,6) 2.65 -DE/DX = 0.0118 ! ! A1 A(1,4,2) 118.5545 -DE/DX = 0.0 ! ! A2 A(1,4,3) 118.5545 -DE/DX = 0.0 ! ! A3 A(1,4,6) 83.0431 -DE/DX = 0.0 ! ! A4 A(2,4,3) 118.5545 -DE/DX = 0.0 ! ! A5 A(2,4,6) 83.0431 -DE/DX = 0.0 ! ! A6 A(3,4,6) 83.0431 -DE/DX = 0.0 ! ! A7 A(1,5,2) 42.3004 -DE/DX = 0.0 ! ! A8 A(1,5,3) 42.3004 -DE/DX = 0.0 ! ! A9 A(2,5,3) 42.3004 -DE/DX = 0.0 ! ! A10 L(5,4,6,1,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(5,4,6,1,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,4,3,2) -156.3034 -DE/DX = 0.0 ! ! D2 D(1,4,6,2) -120.0 -DE/DX = 0.0 ! ! D3 D(1,4,6,3) 120.0 -DE/DX = 0.0 ! ! D4 D(1,5,3,2) -64.839 -DE/DX = 0.0 ! ! D5 D(2,4,6,3) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01760648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000308 1.070415 -0.758567 2 1 0 0.927161 -0.534941 -0.758567 3 1 0 -0.926853 -0.535475 -0.758567 4 6 0 0.000000 0.000000 -0.888767 5 17 0 0.000000 0.000000 -3.093038 6 35 0 0.000000 0.000000 1.811233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.854014 0.000000 3 H 1.854014 1.854014 0.000000 4 C 1.078305 1.078305 1.078305 0.000000 5 Cl 2.568179 2.568179 2.568179 2.204271 0.000000 6 Br 2.783821 2.783821 2.783821 2.700000 4.904271 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.070415 -0.811079 2 1 0 -0.927007 0.535208 -0.811079 3 1 0 0.927007 0.535208 -0.811079 4 6 0 0.000000 0.000000 -0.941279 5 17 0 0.000000 0.000000 -3.145549 6 35 0 0.000000 0.000000 1.758721 --------------------------------------------------------------------- Rotational constants (GHZ): 145.8835077 0.8385295 0.8385295 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 41.6104426713 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.90D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=987799. 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) = -68.1023289015 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.3687 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000030 0.000105368 0.001101729 2 1 0.000091267 -0.000052658 0.001101729 3 1 -0.000091236 -0.000052710 0.001101729 4 6 -0.000000000 -0.000000000 -0.013051481 5 17 0.000000000 -0.000000000 0.001680437 6 35 0.000000000 0.000000000 0.008065857 ------------------------------------------------------------------- Cartesian Forces: Max 0.013051481 RMS 0.003665892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008065857 RMS 0.001718359 Search for a local minimum. Step number 1 out of a maximum of 34 on scan point 13 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01271 0.01606 0.01631 0.02092 0.07283 Eigenvalues --- 0.07754 0.10541 0.10773 0.31054 0.32266 Eigenvalues --- 0.343931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.99543738D-04 EMin= 1.27098385D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01914439 RMS(Int)= 0.00095321 Iteration 2 RMS(Cart)= 0.00042987 RMS(Int)= 0.00082877 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00082877 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.45D-04 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03770 0.00027 0.00000 0.00138 0.00165 2.03935 R2 4.85315 -0.00013 0.00000 -0.02351 -0.02364 4.82952 R3 2.03770 0.00027 0.00000 0.00138 0.00165 2.03935 R4 4.85315 -0.00013 0.00000 -0.02351 -0.02364 4.82952 R5 2.03770 0.00030 0.00000 0.00139 0.00165 2.03935 R6 4.85315 -0.00013 0.00000 -0.02358 -0.02364 4.82952 R7 4.16547 -0.00129 0.00000 -0.09550 -0.09538 4.07009 R8 5.10226 0.00807 0.00000 0.00000 -0.00000 5.10226 A1 2.06932 -0.00010 0.00000 -0.01443 -0.01691 2.05242 A2 2.06932 -0.00027 0.00000 -0.01491 -0.01691 2.05242 A3 1.44976 -0.00051 0.00000 -0.03599 -0.03621 1.41355 A4 2.06932 -0.00027 0.00000 -0.01491 -0.01691 2.05242 A5 1.44976 -0.00051 0.00000 -0.03599 -0.03621 1.41355 A6 1.44976 -0.00053 0.00000 -0.03610 -0.03621 1.41355 A7 0.73859 0.00010 0.00000 0.00096 0.00048 0.73907 A8 0.73859 0.00007 0.00000 0.00085 0.00048 0.73907 A9 0.73859 0.00007 0.00000 0.00085 0.00048 0.73907 A10 3.14159 0.00001 0.00000 0.00005 0.00000 3.14159 A11 3.14159 -0.00002 0.00000 -0.00009 -0.00000 3.14159 D1 -2.72926 0.00168 0.00000 0.11862 0.11740 -2.61186 D2 -2.09440 -0.00012 0.00000 -0.00031 0.00000 -2.09440 D3 2.09440 -0.00006 0.00000 -0.00016 0.00000 2.09440 D4 -1.13173 -0.00007 0.00000 -0.00038 -0.00012 -1.13185 D5 -2.09440 0.00006 0.00000 0.00016 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.001684 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.052569 0.001800 NO RMS Displacement 0.019228 0.001200 NO Predicted change in Energy=-2.025919D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000307 1.065865 -0.747587 2 1 0 0.923220 -0.532667 -0.747587 3 1 0 -0.922913 -0.533198 -0.747587 4 6 0 0.000000 0.000000 -0.916586 5 17 0 0.000000 0.000000 -3.070383 6 35 0 0.000000 0.000000 1.783414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.846132 0.000000 3 H 1.846132 1.846132 0.000000 4 C 1.079180 1.079180 1.079180 0.000000 5 Cl 2.555670 2.555670 2.555670 2.153797 0.000000 6 Br 2.746276 2.746276 2.746276 2.700000 4.853797 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.065865 -0.788254 2 1 0 -0.923066 0.532932 -0.788254 3 1 0 0.923066 0.532932 -0.788254 4 6 0 0.000000 0.000000 -0.957253 5 17 0 0.000000 0.000000 -3.111050 6 35 0 0.000000 0.000000 1.742747 --------------------------------------------------------------------- Rotational constants (GHZ): 147.1317781 0.8551041 0.8551041 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 41.9739581736 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.85D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) 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 symmetry-blocked form, NReq=987799. 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) = -68.1025159080 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.3682 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000018 0.000063009 -0.000210451 2 1 0.000054576 -0.000031489 -0.000210451 3 1 -0.000054558 -0.000031520 -0.000210451 4 6 -0.000000000 0.000000000 -0.011607054 5 17 0.000000000 0.000000000 0.000086762 6 35 -0.000000000 0.000000000 0.012151644 ------------------------------------------------------------------- Cartesian Forces: Max 0.012151644 RMS 0.003961891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012151644 RMS 0.002481286 Search for a local minimum. Step number 2 out of a maximum of 34 on scan point 13 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.87D-04 DEPred=-2.03D-04 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 1.1731D+00 5.1401D-01 Trust test= 9.23D-01 RLast= 1.71D-01 DXMaxT set to 6.98D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01371 0.01592 0.01619 0.02219 0.07048 Eigenvalues --- 0.07452 0.10602 0.10929 0.30908 0.32048 Eigenvalues --- 0.342431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.04991994D-06 EMin= 1.37069747D-02 Quartic linear search produced a step of -0.08332. Iteration 1 RMS(Cart)= 0.00167651 RMS(Int)= 0.00006135 Iteration 2 RMS(Cart)= 0.00000407 RMS(Int)= 0.00006119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006119 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.41D-05 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03935 0.00005 -0.00014 0.00008 -0.00008 2.03927 R2 4.82952 -0.00005 0.00197 -0.00350 -0.00153 4.82799 R3 2.03935 0.00005 -0.00014 0.00008 -0.00008 2.03927 R4 4.82952 -0.00005 0.00197 -0.00350 -0.00153 4.82799 R5 2.03935 0.00005 -0.00014 0.00008 -0.00008 2.03927 R6 4.82952 -0.00005 0.00197 -0.00349 -0.00153 4.82799 R7 4.07009 0.00006 0.00795 -0.00283 0.00511 4.07520 R8 5.10226 0.01215 0.00000 0.00000 0.00000 5.10226 A1 2.05242 0.00002 0.00141 0.00024 0.00187 2.05428 A2 2.05242 0.00005 0.00141 0.00033 0.00187 2.05428 A3 1.41355 0.00007 0.00302 0.00057 0.00360 1.41715 A4 2.05242 0.00005 0.00141 0.00033 0.00187 2.05428 A5 1.41355 0.00007 0.00302 0.00057 0.00360 1.41715 A6 1.41355 0.00008 0.00302 0.00058 0.00360 1.41715 A7 0.73907 0.00003 -0.00004 0.00065 0.00065 0.73972 A8 0.73907 0.00004 -0.00004 0.00067 0.00065 0.73972 A9 0.73907 0.00004 -0.00004 0.00067 0.00065 0.73972 A10 3.14159 -0.00000 0.00000 -0.00001 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00001 -0.00000 3.14159 D1 -2.61186 -0.00024 -0.00978 -0.00181 -0.01151 -2.62337 D2 -2.09440 0.00002 0.00000 0.00007 0.00000 -2.09440 D3 2.09440 0.00001 0.00000 0.00003 0.00000 2.09440 D4 -1.13185 0.00000 0.00001 -0.00013 -0.00016 -1.13201 D5 -2.09440 -0.00001 0.00000 -0.00003 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.004490 0.001800 NO RMS Displacement 0.001674 0.001200 NO Predicted change in Energy=-2.302155D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000307 1.066423 -0.749060 2 1 0 0.923703 -0.532946 -0.749060 3 1 0 -0.923396 -0.533477 -0.749060 4 6 0 0.000000 0.000000 -0.914210 5 17 0 0.000000 0.000000 -3.070711 6 35 0 0.000000 0.000000 1.785790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.847099 0.000000 3 H 1.847099 1.847099 0.000000 4 C 1.079135 1.079135 1.079135 0.000000 5 Cl 2.554863 2.554863 2.554863 2.156501 0.000000 6 Br 2.750040 2.750040 2.750040 2.700000 4.856501 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.066423 -0.791160 2 1 0 -0.923549 0.533212 -0.791160 3 1 0 0.923549 0.533212 -0.791160 4 6 0 0.000000 0.000000 -0.956310 5 17 0 0.000000 0.000000 -3.112811 6 35 0 0.000000 0.000000 1.743690 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9778050 0.8541889 0.8541889 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 41.9537940208 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.86D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=987799. 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) = -68.1025180421 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.3682 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000000 0.000000609 0.000009459 2 1 0.000000527 -0.000000304 0.000009459 3 1 -0.000000527 -0.000000305 0.000009459 4 6 -0.000000000 -0.000000000 -0.011821778 5 17 -0.000000000 -0.000000000 -0.000025619 6 35 -0.000000000 0.000000000 0.011819021 ------------------------------------------------------------------- Cartesian Forces: Max 0.011821778 RMS 0.003940140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011819021 RMS 0.002412549 Search for a local minimum. Step number 3 out of a maximum of 34 on scan point 13 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.13D-06 DEPred=-2.30D-06 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 1.1731D+00 4.4111D-02 Trust test= 9.27D-01 RLast= 1.47D-02 DXMaxT set to 6.98D-01 ITU= 1 1 0 Eigenvalues --- 0.01408 0.01594 0.01621 0.02327 0.07084 Eigenvalues --- 0.07484 0.10600 0.10913 0.30926 0.32103 Eigenvalues --- 0.342561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.43485181D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99481 0.00519 Iteration 1 RMS(Cart)= 0.00007634 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.91D-07 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03927 -0.00000 0.00000 0.00001 0.00001 2.03928 R2 4.82799 0.00001 0.00001 0.00038 0.00039 4.82838 R3 2.03927 -0.00000 0.00000 0.00001 0.00001 2.03928 R4 4.82799 0.00001 0.00001 0.00038 0.00039 4.82838 R5 2.03927 -0.00000 0.00000 0.00001 0.00001 2.03928 R6 4.82799 0.00001 0.00001 0.00038 0.00039 4.82838 R7 4.07520 0.00001 -0.00003 0.00040 0.00038 4.07557 R8 5.10226 0.01182 -0.00000 0.00000 0.00000 5.10226 A1 2.05428 -0.00000 -0.00001 -0.00000 -0.00001 2.05427 A2 2.05428 -0.00000 -0.00001 -0.00000 -0.00001 2.05427 A3 1.41715 -0.00000 -0.00002 -0.00000 -0.00002 1.41713 A4 2.05428 -0.00000 -0.00001 -0.00000 -0.00001 2.05427 A5 1.41715 -0.00000 -0.00002 -0.00000 -0.00002 1.41713 A6 1.41715 -0.00000 -0.00002 -0.00000 -0.00002 1.41713 A7 0.73972 -0.00000 -0.00000 -0.00006 -0.00006 0.73966 A8 0.73972 -0.00000 -0.00000 -0.00006 -0.00006 0.73966 A9 0.73972 -0.00000 -0.00000 -0.00006 -0.00006 0.73966 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 -2.62337 0.00000 0.00006 0.00001 0.00007 -2.62329 D2 -2.09440 -0.00000 0.00000 -0.00000 0.00000 -2.09440 D3 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 D4 -1.13201 0.00000 0.00000 0.00001 0.00002 -1.13199 D5 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000338 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-5.507027D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0791 -DE/DX = 0.0 ! ! R2 R(1,5) 2.5549 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0791 -DE/DX = 0.0 ! ! R4 R(2,5) 2.5549 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0791 -DE/DX = 0.0 ! ! R6 R(3,5) 2.5549 -DE/DX = 0.0 ! ! R7 R(4,5) 2.1565 -DE/DX = 0.0 ! ! R8 R(4,6) 2.7 -DE/DX = 0.0118 ! ! A1 A(1,4,2) 117.7017 -DE/DX = 0.0 ! ! A2 A(1,4,3) 117.7017 -DE/DX = 0.0 ! ! A3 A(1,4,6) 81.1969 -DE/DX = 0.0 ! ! A4 A(2,4,3) 117.7017 -DE/DX = 0.0 ! ! A5 A(2,4,6) 81.1969 -DE/DX = 0.0 ! ! A6 A(3,4,6) 81.1969 -DE/DX = 0.0 ! ! A7 A(1,5,2) 42.3831 -DE/DX = 0.0 ! ! A8 A(1,5,3) 42.3831 -DE/DX = 0.0 ! ! A9 A(2,5,3) 42.3831 -DE/DX = 0.0 ! ! A10 L(5,4,6,1,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(5,4,6,1,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,4,3,2) -150.3079 -DE/DX = 0.0 ! ! D2 D(1,4,6,2) -120.0 -DE/DX = 0.0 ! ! D3 D(1,4,6,3) 120.0 -DE/DX = 0.0 ! ! D4 D(1,5,3,2) -64.8593 -DE/DX = 0.0 ! ! D5 D(2,4,6,3) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01760648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000307 1.066424 -0.757348 2 1 0 0.923704 -0.532946 -0.757348 3 1 0 -0.923396 -0.533478 -0.757348 4 6 0 0.000000 0.000000 -0.922523 5 17 0 0.000000 0.000000 -3.079224 6 35 0 0.000000 0.000000 1.827477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.847100 0.000000 3 H 1.847100 1.847100 0.000000 4 C 1.079140 1.079140 1.079140 0.000000 5 Cl 2.555067 2.555067 2.555067 2.156701 0.000000 6 Br 2.796172 2.796172 2.796172 2.750000 4.906701 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3[C3(ClCBr),X(H3)] Deg. of freedom 4 Full point group C3 NOp 3 Omega: Change in point group or standard orientation. Old FWG=C03V [C3(Cl1C1Br1),3SGV(H1)] New FWG=C03 [C3(Cl1C1Br1),X(H3)] 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 -1.066424 -0.000307 -0.819769 2 1 0 0.532946 0.923704 -0.819769 3 1 0 0.533478 -0.923396 -0.819769 4 6 0 0.000000 0.000000 -0.984944 5 17 0 0.000000 0.000000 -3.141645 6 35 0 0.000000 0.000000 1.765056 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9776244 0.8358635 0.8358635 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 41.6814960709 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 3 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.86D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.707209 0.000000 0.000000 0.707005 Ang= 89.98 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) Virtual (A) (E) (E) (A) (A) (A) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) Keep R1 ints in memory in canonical form, NReq=986309. 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) = -68.1034644199 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.3686 3 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000001942 0.000086998 0.000979403 2 1 0.000073736 -0.000045122 0.000979103 3 1 -0.000075676 -0.000041754 0.000979099 4 6 -0.000000009 0.000002317 -0.012933068 5 17 0.000000003 -0.000000553 0.001667239 6 35 0.000000004 -0.000001886 0.008328224 ------------------------------------------------------------------- Cartesian Forces: Max 0.012933068 RMS 0.003668956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008328224 RMS 0.001761415 Search for a local minimum. Step number 1 out of a maximum of 34 on scan point 14 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01408 0.01594 0.01621 0.02327 0.07084 Eigenvalues --- 0.07484 0.10600 0.10913 0.30927 0.32103 Eigenvalues --- 0.342561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.94278985D-04 EMin= 1.40821295D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01532817 RMS(Int)= 0.00055669 Iteration 2 RMS(Cart)= 0.00025516 RMS(Int)= 0.00048011 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00048011 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.89D-04 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03928 0.00028 0.00000 0.00163 0.00178 2.04106 R2 4.82838 -0.00014 0.00000 -0.02465 -0.02476 4.80362 R3 2.03928 0.00028 0.00000 0.00163 0.00178 2.04106 R4 4.82838 -0.00014 0.00000 -0.02479 -0.02476 4.80362 R5 2.03928 0.00031 0.00000 0.00163 0.00178 2.04106 R6 4.82838 -0.00015 0.00000 -0.02479 -0.02476 4.80362 R7 4.07557 -0.00124 0.00000 -0.07963 -0.07957 3.99600 R8 5.19675 0.00833 0.00000 0.00000 -0.00000 5.19675 A1 2.05427 -0.00012 0.00000 -0.01412 -0.01531 2.03896 A2 2.05427 -0.00031 0.00000 -0.01405 -0.01531 2.03896 A3 1.41713 -0.00047 0.00000 -0.02746 -0.02761 1.38952 A4 2.05427 -0.00031 0.00000 -0.01406 -0.01531 2.03896 A5 1.41713 -0.00048 0.00000 -0.02749 -0.02761 1.38952 A6 1.41713 -0.00050 0.00000 -0.02745 -0.02761 1.38952 A7 0.73966 0.00010 0.00000 0.00128 0.00104 0.74071 A8 0.73966 0.00006 0.00000 0.00130 0.00104 0.74071 A9 0.73966 0.00006 0.00000 0.00131 0.00104 0.74071 A10 3.14159 0.00002 0.00000 0.00007 0.00000 3.14159 A11 3.14159 -0.00002 0.00000 0.00003 0.00000 3.14159 D1 -2.62329 0.00151 0.00000 0.08786 0.08703 -2.53626 D2 -2.09440 -0.00013 0.00000 0.00005 0.00000 -2.09440 D3 2.09440 -0.00007 0.00000 0.00002 0.00000 2.09440 D4 -1.13199 -0.00008 0.00000 -0.00028 -0.00026 -1.13225 D5 -2.09440 0.00007 0.00000 -0.00002 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.001511 0.000450 NO RMS Force 0.000471 0.000300 NO Maximum Displacement 0.041159 0.001800 NO RMS Displacement 0.015390 0.001200 NO Predicted change in Energy=-1.499418D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000275 1.062383 -0.749584 2 1 0 0.920188 -0.530953 -0.749584 3 1 0 -0.919913 -0.531430 -0.749584 4 6 0 0.000000 0.000000 -0.944303 5 17 0 0.000000 0.000000 -3.058896 6 35 0 0.000000 0.000000 1.805697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.840101 0.000000 3 H 1.840101 1.840101 0.000000 4 C 1.080080 1.080080 1.080080 0.000000 5 Cl 2.541964 2.541964 2.541964 2.114593 0.000000 6 Br 2.767330 2.767330 2.767330 2.750000 4.864593 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Omega: Change in point group or standard orientation. Old FWG=C03 [C3(Cl1C1Br1),X(H3)] New FWG=C03V [C3(Cl1C1Br1),3SGV(H1)] Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.062383 -0.803413 2 1 0 -0.920051 0.531191 -0.803413 3 1 0 0.920051 0.531191 -0.803413 4 6 0 0.000000 0.000000 -0.998132 5 17 0 0.000000 0.000000 -3.112725 6 35 0 0.000000 0.000000 1.751868 --------------------------------------------------------------------- Rotational constants (GHZ): 148.0978184 0.8495384 0.8495384 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 41.9918714427 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.82D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.707209 -0.000000 0.000000 -0.707005 Ang= -89.98 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) 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 symmetry-blocked form, NReq=987799. 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) = -68.1036058647 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.3681 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000017 -0.000066176 0.000039200 2 1 -0.000057319 0.000033073 0.000039200 3 1 0.000057301 0.000033103 0.000039200 4 6 -0.000000000 0.000000000 -0.011063573 5 17 0.000000000 -0.000000000 -0.000381139 6 35 -0.000000000 0.000000000 0.011327113 ------------------------------------------------------------------- Cartesian Forces: Max 0.011327113 RMS 0.003733253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011327113 RMS 0.002312785 Search for a local minimum. Step number 2 out of a maximum of 34 on scan point 14 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.41D-04 DEPred=-1.50D-04 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 1.1731D+00 4.1077D-01 Trust test= 9.43D-01 RLast= 1.37D-01 DXMaxT set to 6.98D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01581 0.01593 0.01611 0.02264 0.06873 Eigenvalues --- 0.07234 0.10641 0.11032 0.30809 0.32005 Eigenvalues --- 0.341271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.07970084D-06 EMin= 1.58050830D-02 Quartic linear search produced a step of -0.06359. Iteration 1 RMS(Cart)= 0.00121497 RMS(Int)= 0.00003024 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00003024 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.02D-05 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04106 -0.00009 -0.00011 -0.00005 -0.00017 2.04088 R2 4.80362 0.00007 0.00157 0.00333 0.00490 4.80851 R3 2.04106 -0.00009 -0.00011 -0.00005 -0.00017 2.04088 R4 4.80362 0.00007 0.00157 0.00332 0.00490 4.80851 R5 2.04106 -0.00009 -0.00011 -0.00005 -0.00017 2.04088 R6 4.80362 0.00008 0.00157 0.00332 0.00490 4.80851 R7 3.99600 0.00016 0.00506 0.00219 0.00724 4.00325 R8 5.19675 0.01133 0.00000 0.00000 0.00000 5.19675 A1 2.03896 0.00000 0.00097 -0.00051 0.00056 2.03952 A2 2.03896 0.00001 0.00097 -0.00048 0.00056 2.03952 A3 1.38952 0.00001 0.00176 -0.00081 0.00095 1.39047 A4 2.03896 0.00001 0.00097 -0.00048 0.00056 2.03952 A5 1.38952 0.00001 0.00176 -0.00082 0.00095 1.39047 A6 1.38952 0.00001 0.00176 -0.00082 0.00095 1.39047 A7 0.74071 -0.00004 -0.00007 -0.00068 -0.00072 0.73998 A8 0.74071 -0.00004 -0.00007 -0.00067 -0.00072 0.73998 A9 0.74071 -0.00004 -0.00007 -0.00067 -0.00072 0.73998 A10 3.14159 -0.00000 0.00000 0.00001 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -2.53626 -0.00003 -0.00553 0.00254 -0.00295 -2.53921 D2 -2.09440 0.00000 -0.00000 0.00003 -0.00000 -2.09440 D3 2.09440 0.00000 0.00000 0.00001 0.00000 2.09440 D4 -1.13225 0.00001 0.00002 0.00018 0.00018 -1.13207 D5 -2.09440 -0.00000 0.00000 -0.00001 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.005070 0.001800 NO RMS Displacement 0.001215 0.001200 NO Predicted change in Energy=-1.317985D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000275 1.062477 -0.749457 2 1 0 0.920270 -0.531000 -0.749457 3 1 0 -0.919994 -0.531477 -0.749457 4 6 0 0.000000 0.000000 -0.943153 5 17 0 0.000000 0.000000 -3.061579 6 35 0 0.000000 0.000000 1.806847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.840264 0.000000 3 H 1.840264 1.840264 0.000000 4 C 1.079989 1.079989 1.079989 0.000000 5 Cl 2.544556 2.544556 2.544556 2.118427 0.000000 6 Br 2.768312 2.768312 2.768312 2.750000 4.868427 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.062477 -0.803318 2 1 0 -0.920132 0.531238 -0.803318 3 1 0 0.920132 0.531238 -0.803318 4 6 0 0.000000 0.000000 -0.997014 5 17 0 0.000000 0.000000 -3.115440 6 35 0 0.000000 0.000000 1.752986 --------------------------------------------------------------------- Rotational constants (GHZ): 148.0715950 0.8482947 0.8482947 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 41.9634475391 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.82D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=987799. 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) = -68.1036070324 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.3682 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000002 0.000008858 -0.000014496 2 1 0.000007673 -0.000004427 -0.000014496 3 1 -0.000007670 -0.000004431 -0.000014496 4 6 -0.000000000 -0.000000000 -0.011132185 5 17 0.000000000 -0.000000000 0.000033706 6 35 -0.000000000 0.000000000 0.011141966 ------------------------------------------------------------------- Cartesian Forces: Max 0.011141966 RMS 0.003712374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011141966 RMS 0.002274352 Search for a local minimum. Step number 3 out of a maximum of 34 on scan point 14 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.17D-06 DEPred=-1.32D-06 R= 8.86D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 1.1731D+00 3.5304D-02 Trust test= 8.86D-01 RLast= 1.18D-02 DXMaxT set to 6.98D-01 ITU= 1 1 0 Eigenvalues --- 0.01583 0.01611 0.01718 0.02365 0.06880 Eigenvalues --- 0.07242 0.10639 0.11028 0.30827 0.32125 Eigenvalues --- 0.341351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.44315709D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95116 0.04884 Iteration 1 RMS(Cart)= 0.00009239 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.21D-06 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04088 0.00001 0.00001 -0.00000 0.00001 2.04089 R2 4.80851 -0.00001 -0.00024 -0.00018 -0.00042 4.80809 R3 2.04088 0.00001 0.00001 -0.00000 0.00001 2.04089 R4 4.80851 -0.00001 -0.00024 -0.00019 -0.00042 4.80809 R5 2.04088 0.00001 0.00001 -0.00000 0.00001 2.04089 R6 4.80851 -0.00001 -0.00024 -0.00019 -0.00042 4.80809 R7 4.00325 -0.00001 -0.00035 0.00010 -0.00026 4.00299 R8 5.19675 0.01114 -0.00000 0.00000 0.00000 5.19675 A1 2.03952 0.00000 -0.00003 0.00010 0.00007 2.03959 A2 2.03952 0.00000 -0.00003 0.00010 0.00007 2.03959 A3 1.39047 0.00000 -0.00005 0.00016 0.00012 1.39059 A4 2.03952 0.00000 -0.00003 0.00010 0.00007 2.03959 A5 1.39047 0.00000 -0.00005 0.00016 0.00012 1.39059 A6 1.39047 0.00000 -0.00005 0.00016 0.00012 1.39059 A7 0.73998 0.00001 0.00004 0.00005 0.00009 0.74007 A8 0.73998 0.00001 0.00004 0.00005 0.00009 0.74007 A9 0.73998 0.00001 0.00004 0.00005 0.00009 0.74007 A10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D1 -2.53921 -0.00001 0.00014 -0.00051 -0.00036 -2.53957 D2 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D4 -1.13207 -0.00000 -0.00001 -0.00001 -0.00002 -1.13209 D5 -2.09440 -0.00000 0.00000 -0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000331 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-1.008637D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.08 -DE/DX = 0.0 ! ! R2 R(1,5) 2.5446 -DE/DX = 0.0 ! ! R3 R(2,4) 1.08 -DE/DX = 0.0 ! ! R4 R(2,5) 2.5446 -DE/DX = 0.0 ! ! R5 R(3,4) 1.08 -DE/DX = 0.0 ! ! R6 R(3,5) 2.5446 -DE/DX = 0.0 ! ! R7 R(4,5) 2.1184 -DE/DX = 0.0 ! ! R8 R(4,6) 2.75 -DE/DX = 0.0111 ! ! A1 A(1,4,2) 116.8561 -DE/DX = 0.0 ! ! A2 A(1,4,3) 116.8561 -DE/DX = 0.0 ! ! A3 A(1,4,6) 79.6681 -DE/DX = 0.0 ! ! A4 A(2,4,3) 116.8561 -DE/DX = 0.0 ! ! A5 A(2,4,6) 79.6681 -DE/DX = 0.0 ! ! A6 A(3,4,6) 79.6681 -DE/DX = 0.0 ! ! A7 A(1,5,2) 42.398 -DE/DX = 0.0 ! ! A8 A(1,5,3) 42.398 -DE/DX = 0.0 ! ! A9 A(2,5,3) 42.398 -DE/DX = 0.0 ! ! A10 L(5,4,6,1,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(5,4,6,1,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,4,3,2) -145.4859 -DE/DX = 0.0 ! ! D2 D(1,4,6,2) -120.0 -DE/DX = 0.0 ! ! D3 D(1,4,6,3) 120.0 -DE/DX = 0.0 ! ! D4 D(1,5,3,2) -64.863 -DE/DX = 0.0 ! ! D5 D(2,4,6,3) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01760648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000275 1.062504 -0.757875 2 1 0 0.920293 -0.531014 -0.757875 3 1 0 -0.920018 -0.531490 -0.757875 4 6 0 0.000000 0.000000 -0.951446 5 17 0 0.000000 0.000000 -3.069738 6 35 0 0.000000 0.000000 1.848554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.840310 0.000000 3 H 1.840310 1.840310 0.000000 4 C 1.079993 1.079993 1.079993 0.000000 5 Cl 2.544332 2.544332 2.544332 2.118291 0.000000 6 Br 2.814673 2.814673 2.814673 2.800000 4.918291 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.062504 -0.832162 2 1 0 -0.920155 0.531252 -0.832162 3 1 0 0.920155 0.531252 -0.832162 4 6 0 0.000000 0.000000 -1.025734 5 17 0 0.000000 0.000000 -3.144025 6 35 0 0.000000 0.000000 1.774266 --------------------------------------------------------------------- Rotational constants (GHZ): 148.0641564 0.8302313 0.8302313 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 41.7000088073 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.82D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=987799. 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) = -68.1045033658 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.3685 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000019 0.000074016 0.000862595 2 1 0.000064109 -0.000036991 0.000862595 3 1 -0.000064090 -0.000037025 0.000862595 4 6 -0.000000000 0.000000000 -0.012136658 5 17 -0.000000000 -0.000000000 0.001625405 6 35 -0.000000000 -0.000000000 0.007923468 ------------------------------------------------------------------- Cartesian Forces: Max 0.012136658 RMS 0.003455836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007923468 RMS 0.001672964 Search for a local minimum. Step number 1 out of a maximum of 34 on scan point 15 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01583 0.01611 0.01718 0.02365 0.06881 Eigenvalues --- 0.07243 0.10639 0.11028 0.30827 0.32125 Eigenvalues --- 0.341351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.24459477D-04 EMin= 1.58259493D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01270727 RMS(Int)= 0.00042062 Iteration 2 RMS(Cart)= 0.00019395 RMS(Int)= 0.00036142 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00036142 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.01D-04 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04089 0.00028 0.00000 0.00153 0.00161 2.04250 R2 4.80809 -0.00015 0.00000 -0.01606 -0.01610 4.79199 R3 2.04089 0.00028 0.00000 0.00153 0.00161 2.04250 R4 4.80809 -0.00015 0.00000 -0.01600 -0.01610 4.79199 R5 2.04089 0.00031 0.00000 0.00153 0.00161 2.04250 R6 4.80809 -0.00015 0.00000 -0.01602 -0.01610 4.79199 R7 4.00299 -0.00117 0.00000 -0.06245 -0.06241 3.94058 R8 5.29123 0.00792 0.00000 0.00000 -0.00000 5.29123 A1 2.03959 -0.00013 0.00000 -0.01403 -0.01502 2.02457 A2 2.03959 -0.00033 0.00000 -0.01419 -0.01502 2.02457 A3 1.39059 -0.00044 0.00000 -0.02382 -0.02392 1.36667 A4 2.03959 -0.00033 0.00000 -0.01419 -0.01502 2.02457 A5 1.39059 -0.00044 0.00000 -0.02380 -0.02392 1.36667 A6 1.39059 -0.00047 0.00000 -0.02389 -0.02392 1.36667 A7 0.74007 0.00010 0.00000 -0.00018 -0.00040 0.73968 A8 0.74007 0.00006 0.00000 -0.00021 -0.00040 0.73968 A9 0.74007 0.00006 0.00000 -0.00022 -0.00040 0.73968 A10 3.14159 0.00002 0.00000 -0.00000 0.00000 3.14159 A11 3.14159 -0.00003 0.00000 -0.00006 0.00000 3.14159 D1 -2.53957 0.00134 0.00000 0.07405 0.07332 -2.46626 D2 -2.09440 -0.00013 0.00000 -0.00010 0.00000 -2.09440 D3 2.09440 -0.00007 0.00000 -0.00005 0.00000 2.09440 D4 -1.13209 -0.00008 0.00000 -0.00001 0.00010 -1.13200 D5 -2.09440 0.00007 0.00000 0.00005 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.001341 0.000450 NO RMS Force 0.000437 0.000300 NO Maximum Displacement 0.034543 0.001800 NO RMS Displacement 0.012758 0.001200 NO Predicted change in Energy=-1.129871D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000274 1.058406 -0.750621 2 1 0 0.916744 -0.528966 -0.750621 3 1 0 -0.916470 -0.529440 -0.750621 4 6 0 0.000000 0.000000 -0.969726 5 17 0 0.000000 0.000000 -3.054990 6 35 0 0.000000 0.000000 1.830274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.833213 0.000000 3 H 1.833213 1.833213 0.000000 4 C 1.080847 1.080847 1.080847 0.000000 5 Cl 2.535812 2.535812 2.535812 2.085265 0.000000 6 Br 2.789488 2.789488 2.789488 2.800000 4.885265 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.058406 -0.817089 2 1 0 -0.916607 0.529203 -0.817089 3 1 0 0.916607 0.529203 -0.817089 4 6 0 0.000000 0.000000 -1.036194 5 17 0 0.000000 0.000000 -3.121458 6 35 0 0.000000 0.000000 1.763806 --------------------------------------------------------------------- Rotational constants (GHZ): 149.2128156 0.8408216 0.8408216 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 41.9485133713 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.78D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) 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 symmetry-blocked form, NReq=987799. 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) = -68.1046083988 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.3681 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000013 0.000051838 -0.000143320 2 1 0.000044900 -0.000025908 -0.000143320 3 1 -0.000044887 -0.000025931 -0.000143320 4 6 -0.000000000 -0.000000000 -0.009792023 5 17 0.000000000 0.000000000 0.000027343 6 35 -0.000000000 0.000000000 0.010194639 ------------------------------------------------------------------- Cartesian Forces: Max 0.010194639 RMS 0.003332373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010194639 RMS 0.002081516 Search for a local minimum. Step number 2 out of a maximum of 34 on scan point 15 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.05D-04 DEPred=-1.13D-04 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 1.1731D+00 3.3474D-01 Trust test= 9.30D-01 RLast= 1.12D-01 DXMaxT set to 6.98D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01571 0.01602 0.01807 0.02493 0.06700 Eigenvalues --- 0.07015 0.10673 0.11128 0.30715 0.31974 Eigenvalues --- 0.340201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.38742542D-07 EMin= 1.57145995D-02 Quartic linear search produced a step of -0.07785. Iteration 1 RMS(Cart)= 0.00107646 RMS(Int)= 0.00002498 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00002491 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002491 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.28D-05 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04250 0.00003 -0.00013 0.00006 -0.00007 2.04243 R2 4.79199 -0.00003 0.00125 -0.00205 -0.00079 4.79120 R3 2.04250 0.00003 -0.00013 0.00006 -0.00007 2.04243 R4 4.79199 -0.00003 0.00125 -0.00205 -0.00079 4.79120 R5 2.04250 0.00003 -0.00013 0.00006 -0.00007 2.04243 R6 4.79199 -0.00003 0.00125 -0.00205 -0.00079 4.79120 R7 3.94058 0.00006 0.00486 -0.00154 0.00331 3.94389 R8 5.29123 0.01019 0.00000 0.00000 0.00000 5.29123 A1 2.02457 0.00002 0.00117 0.00024 0.00151 2.02607 A2 2.02457 0.00005 0.00117 0.00029 0.00151 2.02607 A3 1.36667 0.00006 0.00186 0.00041 0.00228 1.36895 A4 2.02457 0.00005 0.00117 0.00029 0.00151 2.02607 A5 1.36667 0.00006 0.00186 0.00041 0.00228 1.36895 A6 1.36667 0.00006 0.00186 0.00042 0.00228 1.36895 A7 0.73968 0.00002 0.00003 0.00041 0.00046 0.74014 A8 0.73968 0.00003 0.00003 0.00043 0.00046 0.74014 A9 0.73968 0.00003 0.00003 0.00043 0.00046 0.74014 A10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A11 3.14159 0.00000 0.00000 0.00001 0.00000 3.14159 D1 -2.46626 -0.00017 -0.00571 -0.00124 -0.00691 -2.47316 D2 -2.09440 0.00002 0.00000 0.00003 0.00000 -2.09440 D3 2.09440 0.00001 0.00000 0.00002 0.00000 2.09440 D4 -1.13200 0.00000 -0.00001 -0.00009 -0.00011 -1.13211 D5 -2.09440 -0.00001 0.00000 -0.00002 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.002845 0.001800 NO RMS Displacement 0.001075 0.001200 YES Predicted change in Energy=-1.056931D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000274 1.058865 -0.751541 2 1 0 0.917141 -0.529195 -0.751541 3 1 0 -0.916867 -0.529670 -0.751541 4 6 0 0.000000 0.000000 -0.968220 5 17 0 0.000000 0.000000 -3.055238 6 35 0 0.000000 0.000000 1.831780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.834008 0.000000 3 H 1.834008 1.834008 0.000000 4 C 1.080808 1.080808 1.080808 0.000000 5 Cl 2.535393 2.535393 2.535393 2.087018 0.000000 6 Br 2.791906 2.791906 2.791906 2.800000 4.887018 6 6 Br 0.000000 Stoichiometry CH3BrCl(1-) Framework group C3V[C3(ClCBr),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.058865 -0.818906 2 1 0 -0.917004 0.529433 -0.818906 3 1 0 0.917004 0.529433 -0.818906 4 6 0 0.000000 0.000000 -1.035586 5 17 0 0.000000 0.000000 -3.122604 6 35 0 0.000000 0.000000 1.764414 --------------------------------------------------------------------- Rotational constants (GHZ): 149.0834989 0.8402451 0.8402451 Standard basis: LANL2DZ (5D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 8 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 41.9348753501 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.79D-02 NBF= 23 8 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 23 8 Initial guess from the checkpoint file: "gscan.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=987799. 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) = -68.1046093919 A.U. after 8 cycles NFock= 8 Conv=0.17D-08 -V/T= 2.3682 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000000 0.000000349 0.000005740 2 1 0.000000302 -0.000000174 0.000005740 3 1 -0.000000302 -0.000000175 0.000005740 4 6 -0.000000000 -0.000000000 -0.010024080 5 17 0.000000000 -0.000000000 -0.000015399 6 35 -0.000000000 -0.000000000 0.010022260 ------------------------------------------------------------------- Cartesian Forces: Max 0.010024080 RMS 0.003341059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010022260 RMS 0.002045786 Search for a local minimum. Step number 3 out of a maximum of 34 on scan point 15 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.93D-07 DEPred=-1.06D-06 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 9.15D-03 DXNew= 1.1731D+00 2.7443D-02 Trust test= 9.40D-01 RLast= 9.15D-03 DXMaxT set to 6.98D-01 ITU= 1 1 0 Eigenvalues --- 0.01573 0.01603 0.01834 0.02613 0.06727 Eigenvalues --- 0.07038 0.10675 0.11119 0.30727 0.32010 Eigenvalues --- 0.340291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.01804557D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99321 0.00679 Iteration 1 RMS(Cart)= 0.00003891 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.38D-07 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04243 -0.00000 0.00000 0.00001 0.00001 2.04244 R2 4.79120 0.00000 0.00001 0.00019 0.00020 4.79140 R3 2.04243 -0.00000 0.00000 0.00001 0.00001 2.04244 R4 4.79120 0.00000 0.00001 0.00019 0.00020 4.79140 R5 2.04243 -0.00000 0.00000 0.00001 0.00001 2.04244 R6 4.79120 0.00000 0.00001 0.00019 0.00020 4.79140 R7 3.94389 0.00000 -0.00002 0.00020 0.00018 3.94407 R8 5.29123 0.01002 -0.00000 0.00000 0.00000 5.29123 A1 2.02607 -0.00000 -0.00001 -0.00000 -0.00001 2.02606 A2 2.02607 -0.00000 -0.00001 -0.00000 -0.00001 2.02606 A3 1.36895 -0.00000 -0.00002 -0.00001 -0.00002 1.36893 A4 2.02607 -0.00000 -0.00001 -0.00000 -0.00001 2.02606 A5 1.36895 -0.00000 -0.00002 -0.00001 -0.00002 1.36893 A6 1.36895 -0.00000 -0.00002 -0.00001 -0.00002 1.36893 A7 0.74014 -0.00000 -0.00000 -0.00003 -0.00003 0.74011 A8 0.74014 -0.00000 -0.00000 -0.00003 -0.00003 0.74011 A9 0.74014 -0.00000 -0.00000 -0.00003 -0.00003 0.74011 A10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 -2.47316 0.00000 0.00005 0.00002 0.00006 -2.47310 D2 -2.09440 -0.00000 -0.00000 -0.00000 0.00000 -2.09440 D3 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 D4 -1.13211 0.00000 0.00000 0.00001 0.00001 -1.13210 D5 -2.09440 0.00000 -0.00000 0.00000 -0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000169 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-1.727480D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0808 -DE/DX = 0.0 ! ! R2 R(1,5) 2.5354 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0808 -DE/DX = 0.0 ! ! R4 R(2,5) 2.5354 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0808 -DE/DX = 0.0 ! ! R6 R(3,5) 2.5354 -DE/DX = 0.0 ! ! R7 R(4,5) 2.087 -DE/DX = 0.0 ! ! R8 R(4,6) 2.8 -DE/DX = 0.01 ! ! A1 A(1,4,2) 116.0855 -DE/DX = 0.0 ! ! A2 A(1,4,3) 116.0855 -DE/DX = 0.0 ! ! A3 A(1,4,6) 78.435 -DE/DX = 0.0 ! ! A4 A(2,4,3) 116.0855 -DE/DX = 0.0 ! ! A5 A(2,4,6) 78.435 -DE/DX = 0.0 ! ! A6 A(3,4,6) 78.435 -DE/DX = 0.0 ! ! A7 A(1,5,2) 42.407 -DE/DX = 0.0 ! ! A8 A(1,5,3) 42.407 -DE/DX = 0.0 ! ! A9 A(2,5,3) 42.407 -DE/DX = 0.0 ! ! A10 L(5,4,6,1,-1) 180.0 -DE/DX = 0.0 ! ! A11 L(5,4,6,1,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,4,3,2) -141.7019 -DE/DX = 0.0 ! ! D2 D(1,4,6,2) -120.0 -DE/DX = 0.0 ! ! D3 D(1,4,6,3) 120.0 -DE/DX = 0.0 ! ! D4 D(1,5,3,2) -64.8652 -DE/DX = 0.0 ! ! D5 D(2,4,6,3) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01760648 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000274 1.058864 -0.759847 2 1 0 0.917140 -0.529195 -0.759847 3 1 0 -0.916866 -0.529669 -0.759847 4 6 0 0.000000 0.000000 -0.976549 5 17 0 0.000000 0.000000 -3.063661 6 35 0 0.000000 0.000000 1.873451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.834006 0.000000 3 H 1.834006 1.834006 0.000000 4 C 1.080811 1.080811 1.080811 0.000000 5 Cl 2.535498 2.535498 2.535498 2.087112 0.000000 6 Br 2.838213 2.838213 2.838213 2.850000 4.937112 6 6 Br 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry CH3BrCl(1-) Framework group C1[X(CH3BrCl)] Deg. of freedom 12 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=C03V [C3(Cl1C1Br1),3SGV(H1)] New FWG=C01 [X(C1H3Br1Cl1)] 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 0.847548 -0.607886 -0.866987 2 1 0 0.847548 1.054776 -0.092951 3 1 0 0.847548 -0.446890 0.959938 4 6 0 1.064249 0.000000 0.000000 5 17 0 3.151361 0.000000 0.000000 6 35 0 -1.785751 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 149.0838350 0.8223413 0.8223413 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 41.6761575977 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= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.79D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.627314 -0.326308 0.627314 0.326308 Ang=-102.30 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) = -68.1054136462 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.3685 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. 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 0.000002129 0.000067052 0.000748646 2 1 0.000059074 -0.000033263 0.000748852 3 1 -0.000059783 -0.000035326 0.000749255 4 6 0.000000699 0.000000198 -0.010918531 5 17 0.000001587 0.000001089 0.001573565 6 35 -0.000003706 0.000000250 0.007098213 ------------------------------------------------------------------- Cartesian Forces: Max 0.010918531 RMS 0.003107085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007098213 RMS 0.001501280 Search for a local minimum. Step number 1 out of a maximum of 34 on scan point 16 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01573 0.01603 0.01834 0.02613 0.06727 Eigenvalues --- 0.07037 0.10675 0.11119 0.30727 0.32010 Eigenvalues --- 0.340291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.64457803D-04 EMin= 1.57261005D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01024329 RMS(Int)= 0.00024761 Iteration 2 RMS(Cart)= 0.00011558 RMS(Int)= 0.00021157 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00021157 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04244 0.00028 0.00000 0.00145 0.00151 2.04395 R2 4.79140 -0.00016 0.00000 -0.01684 -0.01687 4.77453 R3 2.04244 0.00028 0.00000 0.00145 0.00151 2.04395 R4 4.79140 -0.00016 0.00000 -0.01673 -0.01676 4.77464 R5 2.04244 0.00031 0.00000 0.00146 0.00150 2.04393 R6 4.79140 -0.00016 0.00000 -0.01681 -0.01683 4.77456 R7 3.94407 -0.00110 0.00000 -0.05260 -0.05258 3.89149 R8 5.38572 0.00710 0.00000 0.00000 0.00000 5.38572 A1 2.02606 -0.00014 0.00000 -0.01203 -0.01260 2.01347 A2 2.02606 -0.00033 0.00000 -0.01199 -0.01248 2.01358 A3 1.36893 -0.00039 0.00000 -0.01832 -0.01839 1.35054 A4 2.02606 -0.00033 0.00000 -0.01200 -0.01249 2.01357 A5 1.36893 -0.00039 0.00000 -0.01829 -0.01835 1.35057 A6 1.36893 -0.00043 0.00000 -0.01829 -0.01834 1.35059 A7 0.74011 0.00010 0.00000 0.00036 0.00023 0.74034 A8 0.74011 0.00006 0.00000 0.00038 0.00026 0.74037 A9 0.74011 0.00006 0.00000 0.00036 0.00025 0.74036 A10 3.14159 0.00001 0.00000 -0.00005 -0.00006 3.14153 A11 3.14159 -0.00003 0.00000 -0.00003 -0.00002 3.14157 D1 -2.47310 0.00118 0.00000 0.05543 0.05499 -2.41811 D2 -2.09440 -0.00013 0.00000 0.00002 0.00007 -2.09433 D3 2.09440 -0.00006 0.00000 0.00002 0.00005 2.09444 D4 -1.13210 -0.00008 0.00000 -0.00007 -0.00002 -1.13213 D5 -2.09440 0.00006 0.00000 0.00000 -0.00002 -2.09442 Item Value Threshold Converged? Maximum Force 0.001178 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.027263 0.001800 NO RMS Displacement 0.010276 0.001200 NO Predicted change in Energy=-8.295779D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000237 1.055458 -0.754690 2 1 0 0.914228 -0.527502 -0.754685 3 1 0 -0.913940 -0.528009 -0.754708 4 6 0 -0.000004 -0.000029 -0.990976 5 17 0 -0.000029 0.000044 -3.050265 6 35 0 -0.000018 0.000038 1.859024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.828116 0.000000 3 H 1.828174 1.828168 0.000000 4 C 1.081611 1.081610 1.081604 0.000000 5 Cl 2.526571 2.526630 2.526590 2.059289 0.000000 6 Br 2.818761 2.818797 2.818808 2.850000 4.909289 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 0.836679 0.569727 -0.888448 2 1 0 0.836674 0.484645 0.937687 3 1 0 0.836700 -1.054357 -0.049061 4 6 0 1.072966 -0.000018 0.000057 5 17 0 3.132255 0.000003 -0.000017 6 35 0 -1.777034 0.000001 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 150.0400348 0.8310906 0.8310905 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 41.8884915254 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= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.76D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.830481 -0.557046 -0.000000 -0.000000 Ang= -67.70 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) = -68.1054921534 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.3681 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. 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 -0.000007222 -0.000029904 0.000024238 2 1 -0.000025587 0.000008010 0.000021257 3 1 0.000022469 0.000013937 0.000026084 4 6 0.000006937 0.000008776 -0.008553827 5 17 -0.000000290 -0.000001664 -0.000276432 6 35 0.000003693 0.000000844 0.008758680 ------------------------------------------------------------------- Cartesian Forces: Max 0.008758680 RMS 0.002886396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008758680 RMS 0.001788234 Search for a local minimum. Step number 2 out of a maximum of 34 on scan point 16 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.85D-05 DEPred=-8.30D-05 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 9.01D-02 DXNew= 1.1731D+00 2.7043D-01 Trust test= 9.46D-01 RLast= 9.01D-02 DXMaxT set to 6.98D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01563 0.01596 0.02025 0.02554 0.06572 Eigenvalues --- 0.06858 0.10696 0.11194 0.30638 0.31964 Eigenvalues --- 0.339331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.21714671D-07 EMin= 1.56345138D-02 Quartic linear search produced a step of -0.06057. Iteration 1 RMS(Cart)= 0.00073949 RMS(Int)= 0.00001265 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00001265 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04395 -0.00005 -0.00009 0.00001 -0.00008 2.04387 R2 4.77453 0.00006 0.00102 0.00204 0.00306 4.77759 R3 2.04395 -0.00005 -0.00009 0.00003 -0.00007 2.04388 R4 4.77464 0.00005 0.00102 0.00180 0.00281 4.77745 R5 2.04393 -0.00005 -0.00009 0.00002 -0.00007 2.04386 R6 4.77456 0.00006 0.00102 0.00202 0.00304 4.77761 R7 3.89149 0.00011 0.00318 0.00120 0.00438 3.89588 R8 5.38572 0.00876 -0.00000 0.00000 -0.00000 5.38572 A1 2.01347 0.00001 0.00076 -0.00033 0.00046 2.01393 A2 2.01358 0.00001 0.00076 -0.00039 0.00040 2.01397 A3 1.35054 0.00001 0.00111 -0.00052 0.00059 1.35113 A4 2.01357 0.00001 0.00076 -0.00038 0.00040 2.01397 A5 1.35057 0.00001 0.00111 -0.00054 0.00058 1.35115 A6 1.35059 0.00001 0.00111 -0.00050 0.00061 1.35120 A7 0.74034 -0.00003 -0.00001 -0.00039 -0.00039 0.73995 A8 0.74037 -0.00003 -0.00002 -0.00042 -0.00043 0.73994 A9 0.74036 -0.00003 -0.00002 -0.00040 -0.00040 0.73996 A10 3.14153 0.00000 0.00000 0.00005 0.00006 3.14159 A11 3.14157 0.00000 0.00000 0.00010 0.00011 3.14168 D1 -2.41811 -0.00003 -0.00333 0.00153 -0.00178 -2.41989 D2 -2.09433 -0.00000 -0.00000 -0.00005 -0.00005 -2.09438 D3 2.09444 -0.00000 -0.00000 -0.00003 -0.00003 2.09441 D4 -1.13213 0.00001 0.00000 0.00007 0.00006 -1.13206 D5 -2.09442 0.00000 0.00000 0.00002 0.00002 -2.09440 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.003052 0.001800 NO RMS Displacement 0.000740 0.001200 YES Predicted change in Energy=-5.780101D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000295 1.055579 -0.754601 2 1 0 0.914275 -0.527551 -0.754642 3 1 0 -0.914064 -0.528035 -0.754634 4 6 0 -0.000040 -0.000000 -0.990272 5 17 0 0.000069 -0.000004 -3.051880 6 35 0 0.000054 0.000011 1.859728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.828316 0.000000 3 H 1.828335 1.828339 0.000000 4 C 1.081567 1.081574 1.081567 0.000000 5 Cl 2.528190 2.528119 2.528201 2.061609 0.000000 6 Br 2.819387 2.819407 2.819456 2.850000 4.911609 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 0.836614 0.444293 -0.957520 2 1 0 0.836661 0.606979 0.863543 3 1 0 0.836652 -1.051476 0.093899 4 6 0 1.072288 -0.000077 -0.000034 5 17 0 3.133897 0.000022 0.000009 6 35 0 -1.777712 0.000008 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 150.0109587 0.8303647 0.8303647 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 41.8704710850 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= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.76D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gscan.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.997701 0.067775 -0.000000 0.000000 Ang= 7.77 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) = -68.1054926329 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.3682 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. 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 -0.000002654 0.000007912 -0.000008554 2 1 -0.000002900 -0.000002779 -0.000005400 3 1 -0.000005117 -0.000003757 -0.000008280 4 6 0.000012357 -0.000003391 -0.008656690 5 17 -0.000003323 -0.000000792 0.000018872 6 35 0.000001637 0.000002807 0.008660052 ------------------------------------------------------------------- Cartesian Forces: Max 0.008660052 RMS 0.002886132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008660052 RMS 0.001767729 Search for a local minimum. Step number 3 out of a maximum of 34 on scan point 16 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.79D-07 DEPred=-5.78D-07 R= 8.29D-01 Trust test= 8.29D-01 RLast= 7.14D-03 DXMaxT set to 6.98D-01 ITU= 0 1 0 Eigenvalues --- 0.01562 0.01595 0.02168 0.02614 0.06578 Eigenvalues --- 0.06864 0.10694 0.11192 0.30631 0.32069 Eigenvalues --- 0.339511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.81249117D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95899 0.04101 Iteration 1 RMS(Cart)= 0.00007924 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04387 0.00001 0.00000 0.00001 0.00001 2.04388 R2 4.77759 -0.00001 -0.00013 -0.00016 -0.00029 4.77730 R3 2.04388 -0.00000 0.00000 -0.00002 -0.00002 2.04386 R4 4.77745 -0.00000 -0.00012 0.00010 -0.00001 4.77744 R5 2.04386 0.00001 0.00000 0.00001 0.00001 2.04387 R6 4.77761 -0.00001 -0.00012 -0.00020 -0.00032 4.77728 R7 3.89588 -0.00001 -0.00018 0.00005 -0.00013 3.89574 R8 5.38572 0.00866 0.00000 0.00000 0.00000 5.38572 A1 2.01393 0.00000 -0.00002 0.00009 0.00007 2.01399 A2 2.01397 0.00000 -0.00002 0.00004 0.00003 2.01400 A3 1.35113 0.00000 -0.00002 0.00007 0.00004 1.35118 A4 2.01397 0.00000 -0.00002 0.00004 0.00002 2.01399 A5 1.35115 0.00000 -0.00002 0.00008 0.00005 1.35120 A6 1.35120 0.00000 -0.00003 0.00009 0.00007 1.35126 A7 0.73995 0.00000 0.00002 0.00002 0.00004 0.73999 A8 0.73994 0.00000 0.00002 0.00004 0.00006 0.74000 A9 0.73996 0.00000 0.00002 0.00001 0.00003 0.73999 A10 3.14159 -0.00000 -0.00000 -0.00006 -0.00007 3.14152 A11 3.14168 -0.00000 -0.00000 -0.00011 -0.00011 3.14157 D1 -2.41989 -0.00001 0.00007 -0.00024 -0.00017 -2.42006 D2 -2.09438 -0.00000 0.00000 -0.00004 -0.00004 -2.09441 D3 2.09441 -0.00000 0.00000 -0.00002 -0.00001 2.09439 D4 -1.13206 0.00000 -0.00000 0.00000 -0.00000 -1.13206 D5 -2.09440 0.00000 -0.00000 0.00002 0.00002 -2.09438 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000178 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-3.476967D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0816 -DE/DX = 0.0 ! ! R2 R(1,5) 2.5282 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0816 -DE/DX = 0.0 ! ! R4 R(2,5) 2.5281 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0816 -DE/DX = 0.0 ! ! R6 R(3,5) 2.5282 -DE/DX = 0.0 ! ! R7 R(4,5) 2.0616 -DE/DX = 0.0 ! ! R8 R(4,6) 2.85 -DE/DX = 0.0087 ! ! A1 A(1,4,2) 115.3896 -DE/DX = 0.0 ! ! A2 A(1,4,3) 115.3921 -DE/DX = 0.0 ! ! A3 A(1,4,6) 77.4142 -DE/DX = 0.0 ! ! A4 A(2,4,3) 115.3919 -DE/DX = 0.0 ! ! A5 A(2,4,6) 77.4152 -DE/DX = 0.0 ! ! A6 A(3,4,6) 77.4179 -DE/DX = 0.0 ! ! A7 A(1,5,2) 42.3959 -DE/DX = 0.0 ! ! A8 A(1,5,3) 42.3956 -DE/DX = 0.0 ! ! A9 A(2,5,3) 42.3963 -DE/DX = 0.0 ! ! A10 L(5,4,6,1,-1) 179.9999 -DE/DX = 0.0 ! ! A11 L(5,4,6,1,-2) 180.005 -DE/DX = 0.0 ! ! D1 D(1,4,3,2) -138.6494 -DE/DX = 0.0 ! ! D2 D(1,4,6,2) -119.999 -DE/DX = 0.0 ! ! D3 D(1,4,6,3) 120.0008 -DE/DX = 0.0 ! ! D4 D(1,5,3,2) -64.8623 -DE/DX = 0.0 ! ! D5 D(2,4,6,3) -120.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01760648 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000268 1.055575 -0.762986 2 1 0 0.914313 -0.527591 -0.762971 3 1 0 -0.914036 -0.528069 -0.763040 4 6 0 0.000013 -0.000026 -0.998588 5 17 0 -0.000026 0.000056 -3.060127 6 35 0 0.000003 0.000055 1.901412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.828353 0.000000 3 H 1.828360 1.828349 0.000000 4 C 1.081574 1.081566 1.081572 0.000000 5 Cl 2.528038 2.528113 2.528030 2.061539 0.000000 6 Br 2.865858 2.865887 2.865953 2.900000 4.961539 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 0.865389 0.993075 -0.357707 2 1 0 0.865373 -0.186814 1.038980 3 1 0 0.865452 -0.806444 -0.681170 4 6 0 1.100994 -0.000055 0.000044 5 17 0 3.162532 0.000018 -0.000012 6 35 0 -1.799006 0.000006 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 150.0070009 0.8127992 0.8127992 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 41.6194981684 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= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.76D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gscan.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.922891 -0.385061 0.000000 -0.000000 Ang= -45.30 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) = -68.1061835250 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.3685 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. 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 -0.000000458 0.000063286 0.000647241 2 1 0.000060695 -0.000036551 0.000642665 3 1 -0.000054155 -0.000032410 0.000646535 4 6 -0.000008047 0.000006689 -0.009483030 5 17 0.000001623 -0.000003768 0.001506468 6 35 0.000000343 0.000002754 0.006040121 ------------------------------------------------------------------- Cartesian Forces: Max 0.009483030 RMS 0.002686835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006040121 RMS 0.001284077 Search for a local minimum. Step number 1 out of a maximum of 34 on scan point 17 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01562 0.01595 0.02168 0.02614 0.06578 Eigenvalues --- 0.06865 0.10694 0.11191 0.30631 0.32069 Eigenvalues --- 0.339511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.23614038D-04 EMin= 1.56221682D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00855255 RMS(Int)= 0.00018381 Iteration 2 RMS(Cart)= 0.00008613 RMS(Int)= 0.00015645 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015645 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04388 0.00027 0.00000 0.00124 0.00128 2.04516 R2 4.77730 -0.00016 0.00000 -0.01082 -0.01084 4.76646 R3 2.04386 0.00028 0.00000 0.00149 0.00154 2.04540 R4 4.77744 -0.00017 0.00000 -0.01345 -0.01347 4.76397 R5 2.04387 0.00030 0.00000 0.00125 0.00128 2.04516 R6 4.77728 -0.00016 0.00000 -0.01071 -0.01074 4.76655 R7 3.89574 -0.00102 0.00000 -0.04197 -0.04195 3.85380 R8 5.48021 0.00604 0.00000 0.00000 0.00000 5.48021 A1 2.01399 -0.00014 0.00000 -0.01125 -0.01166 2.00234 A2 2.01400 -0.00032 0.00000 -0.01109 -0.01145 2.00255 A3 1.35118 -0.00035 0.00000 -0.01571 -0.01576 1.33542 A4 2.01399 -0.00032 0.00000 -0.01108 -0.01144 2.00255 A5 1.35120 -0.00035 0.00000 -0.01578 -0.01583 1.33538 A6 1.35126 -0.00039 0.00000 -0.01585 -0.01589 1.33537 A7 0.73999 0.00010 0.00000 -0.00027 -0.00037 0.73962 A8 0.74000 0.00006 0.00000 -0.00050 -0.00059 0.73942 A9 0.73999 0.00006 0.00000 -0.00023 -0.00032 0.73967 A10 3.14152 0.00002 0.00000 0.00063 0.00062 3.14215 A11 3.14157 -0.00003 0.00000 0.00101 0.00103 3.14260 D1 -2.42006 0.00103 0.00000 0.04675 0.04640 -2.37366 D2 -2.09441 -0.00012 0.00000 0.00014 0.00018 -2.09423 D3 2.09439 -0.00006 0.00000 0.00005 0.00007 2.09446 D4 -1.13206 -0.00008 0.00000 -0.00007 -0.00003 -1.13209 D5 -2.09438 0.00006 0.00000 -0.00009 -0.00011 -2.09449 Item Value Threshold Converged? Maximum Force 0.001029 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.022907 0.001800 NO RMS Displacement 0.008579 0.001200 NO Predicted change in Energy=-6.199725D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000568 1.052596 -0.758114 2 1 0 0.911316 -0.525761 -0.758647 3 1 0 -0.911648 -0.526241 -0.758069 4 6 0 -0.000461 0.000234 -1.010710 5 17 0 0.000859 -0.000509 -3.050051 6 35 0 0.000502 -0.000319 1.889290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.822840 0.000000 3 H 1.822854 1.822964 0.000000 4 C 1.082253 1.082379 1.082250 0.000000 5 Cl 2.522302 2.520983 2.522349 2.039341 0.000000 6 Br 2.849101 2.849077 2.849056 2.900000 4.939340 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 0.855392 0.030461 -1.052464 2 1 0 0.855990 0.894672 0.552492 3 1 0 0.855342 -0.927489 0.498383 4 6 0 1.108008 -0.000955 -0.000575 5 17 0 3.147349 0.000265 0.000166 6 35 0 -1.791992 0.000102 0.000064 --------------------------------------------------------------------- Rotational constants (GHZ): 150.9072698 0.8196475 0.8196471 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 41.7907185730 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= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.73D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.826644 0.562726 -0.000002 0.000001 Ang= 68.49 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) = -68.1062421227 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.3682 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. 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 -0.000008133 0.000071375 -0.000107432 2 1 -0.000052534 0.000019470 -0.000040555 3 1 -0.000060176 -0.000036716 -0.000107797 4 6 0.000179053 -0.000083197 -0.007025571 5 17 -0.000053600 0.000030686 -0.000002634 6 35 -0.000004610 -0.000001617 0.007283990 ------------------------------------------------------------------- Cartesian Forces: Max 0.007283990 RMS 0.002386258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007283989 RMS 0.001487542 Search for a local minimum. Step number 2 out of a maximum of 34 on scan point 17 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.86D-05 DEPred=-6.20D-05 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 7.41D-02 DXNew= 1.1731D+00 2.2216D-01 Trust test= 9.45D-01 RLast= 7.41D-02 DXMaxT set to 6.98D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01557 0.01591 0.02227 0.02743 0.06451 Eigenvalues --- 0.06707 0.10709 0.11255 0.30560 0.31947 Eigenvalues --- 0.338771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.89984302D-07 EMin= 1.55658943D-02 Quartic linear search produced a step of -0.06488. Iteration 1 RMS(Cart)= 0.00163708 RMS(Int)= 0.00000955 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000923 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000923 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04516 0.00007 -0.00008 0.00018 0.00010 2.04526 R2 4.76646 -0.00005 0.00070 -0.00311 -0.00241 4.76405 R3 2.04540 -0.00009 -0.00010 -0.00026 -0.00036 2.04504 R4 4.76397 0.00005 0.00087 0.00321 0.00409 4.76805 R5 2.04516 0.00006 -0.00008 0.00019 0.00011 2.04526 R6 4.76655 -0.00005 0.00070 -0.00343 -0.00273 4.76382 R7 3.85380 0.00004 0.00272 -0.00095 0.00177 3.85557 R8 5.48021 0.00728 -0.00000 0.00000 0.00000 5.48021 A1 2.00234 0.00002 0.00076 0.00023 0.00101 2.00335 A2 2.00255 0.00003 0.00074 0.00001 0.00078 2.00332 A3 1.33542 0.00005 0.00102 0.00013 0.00115 1.33657 A4 2.00255 0.00003 0.00074 0.00014 0.00090 2.00345 A5 1.33538 0.00002 0.00103 0.00028 0.00131 1.33669 A6 1.33537 0.00004 0.00103 0.00009 0.00112 1.33650 A7 0.73962 0.00000 0.00002 0.00003 0.00006 0.73969 A8 0.73942 0.00004 0.00004 0.00060 0.00065 0.74007 A9 0.73967 0.00000 0.00002 0.00004 0.00006 0.73973 A10 3.14215 -0.00003 -0.00004 -0.00134 -0.00138 3.14077 A11 3.14260 -0.00006 -0.00007 -0.00267 -0.00273 3.13987 D1 -2.37366 -0.00010 -0.00301 -0.00053 -0.00352 -2.37718 D2 -2.09423 0.00000 -0.00001 -0.00008 -0.00010 -2.09433 D3 2.09446 -0.00000 -0.00000 -0.00008 -0.00008 2.09438 D4 -1.13209 0.00003 0.00000 0.00039 0.00039 -1.13170 D5 -2.09449 -0.00000 0.00001 0.00001 0.00001 -2.09448 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.004477 0.001800 NO RMS Displacement 0.001638 0.001200 NO Predicted change in Energy=-7.038311D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000332 1.052446 -0.759023 2 1 0 0.912386 -0.526359 -0.758205 3 1 0 -0.910989 -0.526880 -0.759033 4 6 0 0.000732 -0.000376 -1.009920 5 17 0 -0.001510 0.000731 -3.050198 6 35 0 -0.000951 0.000438 1.890079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.823312 0.000000 3 H 1.823397 1.823376 0.000000 4 C 1.082304 1.082189 1.082306 0.000000 5 Cl 2.521029 2.523145 2.520905 2.040279 0.000000 6 Br 2.850345 2.850457 2.850269 2.900000 4.940277 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 0.856820 0.559786 -0.890716 2 1 0 0.855903 0.494060 0.931411 3 1 0 0.856831 -1.051171 -0.036555 4 6 0 1.107684 0.000972 0.001570 5 17 0 3.147962 -0.000280 -0.000446 6 35 0 -1.792315 -0.000107 -0.000171 --------------------------------------------------------------------- Rotational constants (GHZ): 150.8268468 0.8193518 0.8193516 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 41.7832856248 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= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.74D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.965098 -0.261889 0.000004 -0.000004 Ang= -30.36 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) = -68.1062422528 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.3682 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. 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 -0.000003381 -0.000043739 0.000033049 2 1 0.000078680 -0.000053259 -0.000083103 3 1 0.000046835 0.000022543 0.000042132 4 6 -0.000219044 0.000120831 -0.007195745 5 17 0.000085785 -0.000044450 -0.000008293 6 35 0.000011125 -0.000001926 0.007211960 ------------------------------------------------------------------- Cartesian Forces: Max 0.007211960 RMS 0.002402391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007211952 RMS 0.001472957 Search for a local minimum. Step number 3 out of a maximum of 34 on scan point 17 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.30D-07 DEPred=-7.04D-07 R= 1.85D-01 Trust test= 1.85D-01 RLast= 7.90D-03 DXMaxT set to 6.98D-01 ITU= 0 1 0 Eigenvalues --- 0.01573 0.02039 0.02348 0.03815 0.06454 Eigenvalues --- 0.06724 0.10708 0.11250 0.30898 0.31955 Eigenvalues --- 0.361841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.34546735D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.65211 0.34789 Iteration 1 RMS(Cart)= 0.00108390 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04526 -0.00007 -0.00003 -0.00005 -0.00008 2.04518 R2 4.76405 0.00005 0.00084 0.00045 0.00129 4.76535 R3 2.04504 0.00013 0.00013 0.00001 0.00014 2.04518 R4 4.76805 -0.00011 -0.00142 -0.00173 -0.00315 4.76491 R5 2.04526 -0.00007 -0.00004 -0.00006 -0.00010 2.04516 R6 4.76382 0.00006 0.00095 0.00068 0.00163 4.76545 R7 3.85557 0.00001 -0.00062 0.00108 0.00046 3.85603 R8 5.48021 0.00721 0.00000 0.00000 -0.00000 5.48021 A1 2.00335 -0.00000 -0.00035 0.00058 0.00023 2.00357 A2 2.00332 0.00001 -0.00027 0.00056 0.00029 2.00361 A3 1.33657 -0.00001 -0.00040 0.00074 0.00034 1.33691 A4 2.00345 0.00000 -0.00031 0.00048 0.00016 2.00362 A5 1.33669 0.00002 -0.00046 0.00065 0.00019 1.33688 A6 1.33650 -0.00000 -0.00039 0.00077 0.00038 1.33687 A7 0.73969 0.00002 -0.00002 0.00024 0.00022 0.73990 A8 0.74007 -0.00003 -0.00023 0.00002 -0.00020 0.73986 A9 0.73973 0.00002 -0.00002 0.00019 0.00017 0.73990 A10 3.14077 0.00005 0.00048 0.00043 0.00091 3.14168 A11 3.13987 0.00009 0.00095 0.00098 0.00193 3.14179 D1 -2.37718 -0.00000 0.00123 -0.00210 -0.00088 -2.37806 D2 -2.09433 0.00001 0.00003 -0.00007 -0.00003 -2.09436 D3 2.09438 0.00001 0.00003 -0.00001 0.00002 2.09440 D4 -1.13170 -0.00004 -0.00014 -0.00024 -0.00038 -1.13208 D5 -2.09448 0.00000 -0.00000 0.00006 0.00005 -2.09442 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.003183 0.001800 NO RMS Displacement 0.001084 0.001200 YES Predicted change in Energy=-3.912635D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000330 1.052818 -0.758860 2 1 0 0.911816 -0.526115 -0.758942 3 1 0 -0.911672 -0.526595 -0.758816 4 6 0 -0.000089 0.000032 -1.009720 5 17 0 0.000175 -0.000082 -3.050243 6 35 0 0.000100 -0.000058 1.890280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.823469 0.000000 3 H 1.823483 1.823488 0.000000 4 C 1.082261 1.082262 1.082254 0.000000 5 Cl 2.521712 2.521479 2.521769 2.040523 0.000000 6 Br 2.850701 2.850674 2.850663 2.900000 4.940523 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 0.856740 0.395272 -0.975857 2 1 0 0.856832 0.647190 0.830127 3 1 0 0.856690 -1.042817 0.145300 4 6 0 1.107601 -0.000146 -0.000151 5 17 0 3.148124 0.000040 0.000044 6 35 0 -1.792399 0.000016 0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 150.8099072 0.8192742 0.8192742 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 41.7813528456 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= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.74D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gscan.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.996190 0.087211 -0.000003 0.000002 Ang= 10.01 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) = -68.1062424553 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.3682 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. 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 -0.000001766 -0.000005720 0.000014988 2 1 -0.000015353 0.000004137 0.000027956 3 1 0.000002166 -0.000000815 0.000011442 4 6 0.000025212 -0.000003354 -0.007239393 5 17 -0.000010349 0.000001905 -0.000007945 6 35 0.000000090 0.000003847 0.007192952 ------------------------------------------------------------------- Cartesian Forces: Max 0.007239393 RMS 0.002405429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007192952 RMS 0.001468277 Search for a local minimum. Step number 4 out of a maximum of 34 on scan point 17 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.03D-07 DEPred=-3.91D-07 R= 5.18D-01 Trust test= 5.18D-01 RLast= 4.53D-03 DXMaxT set to 6.98D-01 ITU= 0 0 1 0 Eigenvalues --- 0.01574 0.02135 0.02773 0.03968 0.06527 Eigenvalues --- 0.06725 0.10705 0.11248 0.30990 0.31836 Eigenvalues --- 0.363411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.70324179D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.72030 0.15468 0.12502 Iteration 1 RMS(Cart)= 0.00015683 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04518 -0.00000 0.00001 -0.00000 0.00001 2.04518 R2 4.76535 0.00000 -0.00006 0.00013 0.00007 4.76541 R3 2.04518 -0.00002 0.00001 -0.00001 0.00000 2.04518 R4 4.76491 0.00002 0.00037 0.00009 0.00046 4.76536 R5 2.04516 0.00000 0.00001 0.00000 0.00002 2.04518 R6 4.76545 -0.00000 -0.00012 0.00004 -0.00007 4.76538 R7 3.85603 -0.00001 -0.00035 0.00008 -0.00027 3.85576 R8 5.48021 0.00719 0.00000 0.00000 -0.00000 5.48021 A1 2.00357 -0.00000 -0.00019 0.00003 -0.00016 2.00341 A2 2.00361 -0.00001 -0.00018 -0.00001 -0.00018 2.00342 A3 1.33691 -0.00001 -0.00024 -0.00003 -0.00026 1.33664 A4 2.00362 -0.00001 -0.00016 -0.00004 -0.00019 2.00342 A5 1.33688 -0.00001 -0.00022 -0.00001 -0.00023 1.33665 A6 1.33687 -0.00000 -0.00025 0.00002 -0.00023 1.33665 A7 0.73990 -0.00000 -0.00007 -0.00001 -0.00008 0.73982 A8 0.73986 -0.00000 -0.00002 -0.00002 -0.00004 0.73982 A9 0.73990 -0.00001 -0.00006 -0.00002 -0.00008 0.73983 A10 3.14168 -0.00001 -0.00008 0.00001 -0.00007 3.14161 A11 3.14179 -0.00001 -0.00020 -0.00000 -0.00020 3.14159 D1 -2.37806 0.00002 0.00069 0.00000 0.00069 -2.37737 D2 -2.09436 -0.00001 0.00002 -0.00005 -0.00003 -2.09439 D3 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 D4 -1.13208 0.00000 0.00006 -0.00001 0.00005 -1.13203 D5 -2.09442 0.00000 -0.00002 0.00004 0.00003 -2.09440 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000330 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-1.764216D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0823 -DE/DX = 0.0 ! ! R2 R(1,5) 2.5217 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0823 -DE/DX = 0.0 ! ! R4 R(2,5) 2.5215 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0823 -DE/DX = 0.0 ! ! R6 R(3,5) 2.5218 -DE/DX = 0.0 ! ! R7 R(4,5) 2.0405 -DE/DX = 0.0 ! ! R8 R(4,6) 2.9 -DE/DX = 0.0072 ! ! A1 A(1,4,2) 114.7962 -DE/DX = 0.0 ! ! A2 A(1,4,3) 114.7983 -DE/DX = 0.0 ! ! A3 A(1,4,6) 76.5992 -DE/DX = 0.0 ! ! A4 A(2,4,3) 114.7987 -DE/DX = 0.0 ! ! A5 A(2,4,6) 76.5978 -DE/DX = 0.0 ! ! A6 A(3,4,6) 76.5972 -DE/DX = 0.0 ! ! A7 A(1,5,2) 42.3933 -DE/DX = 0.0 ! ! A8 A(1,5,3) 42.3911 -DE/DX = 0.0 ! ! A9 A(2,5,3) 42.3933 -DE/DX = 0.0 ! ! A10 L(5,4,6,1,-1) 180.005 -DE/DX = 0.0 ! ! A11 L(5,4,6,1,-2) 180.0114 -DE/DX = 0.0 ! ! D1 D(1,4,3,2) -136.2527 -DE/DX = 0.0 ! ! D2 D(1,4,6,2) -119.998 -DE/DX = 0.0 ! ! D3 D(1,4,6,3) 120.0005 -DE/DX = 0.0 ! ! D4 D(1,5,3,2) -64.8634 -DE/DX = 0.0 ! ! D5 D(2,4,6,3) -120.0015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01760648 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000269 1.052735 -0.767095 2 1 0 0.911828 -0.526122 -0.767111 3 1 0 -0.911555 -0.526598 -0.767103 4 6 0 -0.000002 0.000005 -1.018203 5 17 0 0.000001 -0.000014 -3.058586 6 35 0 -0.000002 -0.000005 1.931797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.823379 0.000000 3 H 1.823386 1.823383 0.000000 4 C 1.082264 1.082262 1.082262 0.000000 5 Cl 2.521748 2.521720 2.521729 2.040382 0.000000 6 Br 2.896943 2.896953 2.896944 2.950000 4.990382 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 0.885231 0.703278 -0.783369 2 1 0 0.885250 0.326789 1.000718 3 1 0 0.885240 -1.030038 -0.217373 4 6 0 1.136341 0.000008 -0.000011 5 17 0 3.176723 -0.000002 0.000003 6 35 0 -1.813659 -0.000001 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 150.8260722 0.8020598 0.8020597 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 41.5373873702 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= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.74D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985024 -0.172419 0.000000 -0.000000 Ang= -19.86 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) = -68.1068104008 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.3685 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. 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 -0.000001732 0.000064142 0.000547615 2 1 0.000058229 -0.000033341 0.000552379 3 1 -0.000058243 -0.000031458 0.000550954 4 6 0.000000867 0.000000282 -0.007970754 5 17 -0.000000909 0.000002888 0.001436885 6 35 0.000001787 -0.000002513 0.004882921 ------------------------------------------------------------------- Cartesian Forces: Max 0.007970754 RMS 0.002240561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004882921 RMS 0.001048677 Search for a local minimum. Step number 1 out of a maximum of 34 on scan point 18 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01574 0.02135 0.02773 0.03968 0.06525 Eigenvalues --- 0.06722 0.10706 0.11249 0.30989 0.31835 Eigenvalues --- 0.363401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.18455576D-05 EMin= 1.57387289D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00700473 RMS(Int)= 0.00010920 Iteration 2 RMS(Cart)= 0.00005173 RMS(Int)= 0.00009246 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009246 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04518 0.00026 0.00000 0.00125 0.00127 2.04645 R2 4.76541 -0.00017 0.00000 -0.01335 -0.01337 4.75205 R3 2.04518 0.00027 0.00000 0.00124 0.00126 2.04644 R4 4.76536 -0.00017 0.00000 -0.01263 -0.01265 4.75272 R5 2.04518 0.00029 0.00000 0.00116 0.00118 2.04636 R6 4.76538 -0.00017 0.00000 -0.01196 -0.01198 4.75340 R7 3.85576 -0.00095 0.00000 -0.03635 -0.03634 3.81943 R8 5.57469 0.00488 0.00000 0.00000 -0.00000 5.57469 A1 2.00341 -0.00013 0.00000 -0.00946 -0.00970 1.99372 A2 2.00342 -0.00030 0.00000 -0.00911 -0.00932 1.99410 A3 1.33664 -0.00031 0.00000 -0.01188 -0.01191 1.32474 A4 2.00342 -0.00030 0.00000 -0.00872 -0.00893 1.99449 A5 1.33665 -0.00031 0.00000 -0.01216 -0.01219 1.32447 A6 1.33665 -0.00035 0.00000 -0.01255 -0.01258 1.32407 A7 0.73982 0.00009 0.00000 0.00024 0.00018 0.74000 A8 0.73982 0.00006 0.00000 0.00026 0.00021 0.74003 A9 0.73983 0.00006 0.00000 0.00029 0.00024 0.74007 A10 3.14161 0.00002 0.00000 -0.00013 -0.00014 3.14147 A11 3.14159 -0.00003 0.00000 0.00003 0.00004 3.14163 D1 -2.37737 0.00089 0.00000 0.03554 0.03533 -2.34204 D2 -2.09439 -0.00011 0.00000 0.00055 0.00058 -2.09381 D3 2.09440 -0.00006 0.00000 -0.00000 0.00001 2.09441 D4 -1.13203 -0.00007 0.00000 -0.00001 0.00002 -1.13201 D5 -2.09440 0.00005 0.00000 -0.00055 -0.00057 -2.09497 Item Value Threshold Converged? Maximum Force 0.000945 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.018348 0.001800 NO RMS Displacement 0.007019 0.001200 NO Predicted change in Energy=-4.610350D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000146 1.050165 -0.764133 2 1 0 0.909788 -0.524687 -0.763829 3 1 0 -0.909457 -0.525269 -0.763447 4 6 0 -0.000084 -0.000156 -1.027912 5 17 0 0.000019 0.000083 -3.049066 6 35 0 -0.000120 -0.000136 1.922088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.818829 0.000000 3 H 1.819021 1.819245 0.000000 4 C 1.082937 1.082931 1.082887 0.000000 5 Cl 2.514675 2.515029 2.515392 2.021154 0.000000 6 Br 2.884253 2.883962 2.883531 2.950000 4.971154 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 0.878606 0.249726 -1.020071 2 1 0 0.878261 0.758904 0.726033 3 1 0 0.877824 -1.008254 0.293826 4 6 0 1.142340 -0.000080 0.000123 5 17 0 3.163493 -0.000001 -0.000013 6 35 0 -1.807660 0.000004 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 151.5484823 0.8078475 0.8078464 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 41.6869445509 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= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.71D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gscan.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.969938 0.243353 0.000001 0.000002 Ang= 28.17 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) = -68.1068541351 A.U. after 9 cycles NFock= 9 Conv=0.85D-09 -V/T= 2.3682 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. 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 -0.000018791 -0.000047329 0.000055990 2 1 -0.000060147 -0.000012074 0.000035282 3 1 0.000024307 -0.000011027 0.000022554 4 6 0.000068279 0.000091758 -0.005669207 5 17 -0.000011365 -0.000022721 -0.000250889 6 35 -0.000002283 0.000001393 0.005806272 ------------------------------------------------------------------- Cartesian Forces: Max 0.005806272 RMS 0.001914003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005806272 RMS 0.001185778 Search for a local minimum. Step number 2 out of a maximum of 34 on scan point 18 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.37D-05 DEPred=-4.61D-05 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 6.14D-02 DXNew= 1.1731D+00 1.8408D-01 Trust test= 9.49D-01 RLast= 6.14D-02 DXMaxT set to 6.98D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01569 0.02355 0.02691 0.03971 0.06396 Eigenvalues --- 0.06597 0.10713 0.11297 0.30954 0.31841 Eigenvalues --- 0.362811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.38440512D-07 EMin= 1.56876720D-02 Quartic linear search produced a step of -0.05755. Iteration 1 RMS(Cart)= 0.00081392 RMS(Int)= 0.00000534 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000533 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04645 -0.00007 -0.00007 -0.00006 -0.00013 2.04632 R2 4.75205 0.00008 0.00077 0.00347 0.00424 4.75629 R3 2.04644 -0.00006 -0.00007 -0.00000 -0.00008 2.04636 R4 4.75272 0.00005 0.00073 0.00167 0.00240 4.75511 R5 2.04636 -0.00002 -0.00007 0.00009 0.00003 2.04639 R6 4.75340 0.00003 0.00069 0.00020 0.00089 4.75429 R7 3.81943 0.00009 0.00209 0.00092 0.00301 3.82244 R8 5.57469 0.00581 0.00000 0.00000 0.00000 5.57469 A1 1.99372 0.00002 0.00056 -0.00022 0.00036 1.99407 A2 1.99410 -0.00000 0.00054 -0.00044 0.00011 1.99422 A3 1.32474 -0.00001 0.00069 -0.00060 0.00009 1.32482 A4 1.99449 -0.00002 0.00051 -0.00072 -0.00019 1.99430 A5 1.32447 -0.00000 0.00070 -0.00057 0.00013 1.32460 A6 1.32407 0.00000 0.00072 -0.00059 0.00013 1.32421 A7 0.74000 -0.00003 -0.00001 -0.00049 -0.00049 0.73951 A8 0.74003 -0.00003 -0.00001 -0.00040 -0.00041 0.73962 A9 0.74007 -0.00003 -0.00001 -0.00032 -0.00033 0.73974 A10 3.14147 0.00002 0.00001 0.00108 0.00108 3.14255 A11 3.14163 -0.00001 -0.00000 -0.00058 -0.00059 3.14105 D1 -2.34204 -0.00001 -0.00203 0.00156 -0.00046 -2.34250 D2 -2.09381 -0.00002 -0.00003 -0.00027 -0.00030 -2.09411 D3 2.09441 0.00000 -0.00000 0.00003 0.00003 2.09444 D4 -1.13201 0.00001 -0.00000 0.00030 0.00029 -1.13172 D5 -2.09497 0.00002 0.00003 0.00030 0.00033 -2.09464 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.002386 0.001800 NO RMS Displacement 0.000814 0.001200 YES Predicted change in Energy=-4.465747D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000015 1.050554 -0.763538 2 1 0 0.909900 -0.524442 -0.763662 3 1 0 -0.909209 -0.524967 -0.763610 4 6 0 0.000193 0.000373 -1.027581 5 17 0 -0.000471 -0.000862 -3.050329 6 35 0 -0.000398 -0.000656 1.922419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.818945 0.000000 3 H 1.819039 1.819109 0.000000 4 C 1.082867 1.082889 1.082901 0.000000 5 Cl 2.516921 2.516298 2.515864 2.022749 0.000000 6 Br 2.884338 2.884099 2.883677 2.950000 4.972748 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 0.877841 0.333145 -0.996929 2 1 0 0.877978 0.697489 0.785152 3 1 0 0.877915 -1.028170 0.209604 4 6 0 1.141889 0.000787 -0.000728 5 17 0 3.164637 -0.000243 0.000220 6 35 0 -1.808111 -0.000087 0.000080 --------------------------------------------------------------------- Rotational constants (GHZ): 151.5476094 0.8073733 0.8073728 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 41.6743676092 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= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.71D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999159 -0.040999 -0.000002 -0.000002 Ang= -4.70 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) = -68.1068544394 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.3683 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. 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 -0.000008207 0.000040293 -0.000043595 2 1 -0.000006907 -0.000014136 -0.000008310 3 1 0.000024869 0.000005916 0.000019872 4 6 -0.000031631 -0.000078900 -0.005748591 5 17 0.000020252 0.000039163 0.000023097 6 35 0.000001623 0.000007665 0.005757527 ------------------------------------------------------------------- Cartesian Forces: Max 0.005757527 RMS 0.001917900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005757524 RMS 0.001175447 Search for a local minimum. Step number 3 out of a maximum of 34 on scan point 18 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.04D-07 DEPred=-4.47D-07 R= 6.81D-01 Trust test= 6.81D-01 RLast= 6.04D-03 DXMaxT set to 6.98D-01 ITU= 0 1 0 Eigenvalues --- 0.01534 0.02678 0.03320 0.03971 0.06311 Eigenvalues --- 0.06569 0.10709 0.11297 0.31471 0.31978 Eigenvalues --- 0.363941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.83683735D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89500 0.10500 Iteration 1 RMS(Cart)= 0.00081366 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04632 0.00005 0.00001 0.00007 0.00009 2.04641 R2 4.75629 -0.00005 -0.00045 -0.00117 -0.00162 4.75467 R3 2.04636 -0.00000 0.00001 -0.00004 -0.00003 2.04633 R4 4.75511 -0.00000 -0.00025 0.00076 0.00051 4.75562 R5 2.04639 -0.00003 -0.00000 -0.00009 -0.00010 2.04629 R6 4.75429 0.00003 -0.00009 0.00223 0.00214 4.75643 R7 3.82244 -0.00000 -0.00032 0.00085 0.00053 3.82298 R8 5.57469 0.00576 -0.00000 0.00000 0.00000 5.57469 A1 1.99407 0.00000 -0.00004 0.00019 0.00016 1.99423 A2 1.99422 0.00000 -0.00001 0.00008 0.00006 1.99428 A3 1.32482 0.00000 -0.00001 -0.00003 -0.00004 1.32478 A4 1.99430 -0.00000 0.00002 -0.00004 -0.00002 1.99428 A5 1.32460 0.00000 -0.00001 0.00011 0.00010 1.32470 A6 1.32421 0.00000 -0.00001 0.00021 0.00020 1.32440 A7 0.73951 0.00001 0.00005 0.00009 0.00014 0.73965 A8 0.73962 0.00001 0.00004 -0.00007 -0.00003 0.73959 A9 0.73974 -0.00001 0.00003 -0.00028 -0.00024 0.73950 A10 3.14255 -0.00004 -0.00011 -0.00128 -0.00140 3.14116 A11 3.14105 0.00002 0.00006 0.00062 0.00068 3.14173 D1 -2.34250 -0.00001 0.00005 -0.00033 -0.00028 -2.34278 D2 -2.09411 -0.00000 0.00003 -0.00018 -0.00015 -2.09426 D3 2.09444 0.00000 -0.00000 0.00001 0.00000 2.09444 D4 -1.13172 -0.00003 -0.00003 -0.00039 -0.00042 -1.13214 D5 -2.09464 0.00000 -0.00003 0.00019 0.00015 -2.09448 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002403 0.001800 NO RMS Displacement 0.000814 0.001200 YES Predicted change in Energy=-1.252656D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000283 1.050126 -0.763889 2 1 0 0.909640 -0.525002 -0.763633 3 1 0 -0.909401 -0.525480 -0.763283 4 6 0 -0.000083 -0.000216 -1.027488 5 17 0 0.000136 0.000410 -3.050520 6 35 0 -0.000009 0.000162 1.922512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.819062 0.000000 3 H 1.819074 1.819041 0.000000 4 C 1.082914 1.082874 1.082851 0.000000 5 Cl 2.516065 2.516566 2.516996 2.023032 0.000000 6 Br 2.884297 2.884204 2.883884 2.950000 4.973031 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 0.878243 1.033903 -0.182658 2 1 0 0.877955 -0.359268 0.986983 3 1 0 0.877558 -0.675643 -0.804334 4 6 0 1.141805 -0.000454 -0.000058 5 17 0 3.164837 0.000120 0.000009 6 35 0 -1.808195 0.000048 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 151.5437862 0.8072884 0.8072883 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 41.6721345240 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= 784. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.72D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gscan.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.859238 -0.511576 0.000001 0.000002 Ang= -61.54 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) = -68.1068544713 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.3683 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 784. 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 -0.000004644 -0.000026001 0.000014327 2 1 0.000012691 -0.000010827 -0.000012334 3 1 -0.000035387 -0.000017997 -0.000040515 4 6 0.000042054 0.000089867 -0.005771010 5 17 -0.000017581 -0.000032030 0.000062540 6 35 0.000002867 -0.000003014 0.005746992 ------------------------------------------------------------------- Cartesian Forces: Max 0.005771010 RMS 0.001919956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005746992 RMS 0.001173280 Search for a local minimum. Step number 4 out of a maximum of 34 on scan point 18 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.19D-08 DEPred=-1.25D-07 R= 2.55D-01 Trust test= 2.55D-01 RLast= 3.26D-03 DXMaxT set to 6.98D-01 ITU= 0 0 1 0 Eigenvalues --- 0.02165 0.02905 0.03956 0.04097 0.06128 Eigenvalues --- 0.06573 0.10735 0.11296 0.31759 0.33374 Eigenvalues --- 0.370511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.62794737D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.47060 0.41246 0.11694 Iteration 1 RMS(Cart)= 0.00035420 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04641 -0.00003 -0.00003 -0.00001 -0.00004 2.04637 R2 4.75467 0.00002 0.00036 -0.00005 0.00031 4.75499 R3 2.04633 0.00002 0.00002 -0.00000 0.00002 2.04636 R4 4.75562 -0.00002 -0.00055 -0.00007 -0.00062 4.75500 R5 2.04629 0.00005 0.00005 0.00001 0.00006 2.04635 R6 4.75643 -0.00005 -0.00124 -0.00013 -0.00137 4.75507 R7 3.82298 -0.00002 -0.00064 0.00003 -0.00060 3.82237 R8 5.57469 0.00575 -0.00000 0.00000 -0.00000 5.57469 A1 1.99423 0.00000 -0.00012 0.00014 0.00002 1.99425 A2 1.99428 -0.00000 -0.00005 0.00004 -0.00001 1.99427 A3 1.32478 -0.00001 0.00001 0.00002 0.00003 1.32481 A4 1.99428 -0.00000 0.00003 -0.00003 0.00001 1.99429 A5 1.32470 -0.00000 -0.00007 0.00005 -0.00001 1.32469 A6 1.32440 0.00001 -0.00012 0.00013 0.00001 1.32441 A7 0.73965 -0.00000 -0.00002 0.00004 0.00003 0.73968 A8 0.73959 0.00000 0.00006 0.00002 0.00009 0.73968 A9 0.73950 0.00002 0.00017 0.00001 0.00018 0.73968 A10 3.14116 0.00003 0.00061 -0.00002 0.00059 3.14175 A11 3.14173 -0.00001 -0.00029 0.00002 -0.00027 3.14146 D1 -2.34278 -0.00000 0.00020 -0.00024 -0.00003 -2.34281 D2 -2.09426 -0.00001 0.00011 -0.00013 -0.00001 -2.09427 D3 2.09444 -0.00000 -0.00001 -0.00002 -0.00002 2.09442 D4 -1.13214 0.00002 0.00019 -0.00005 0.00014 -1.13200 D5 -2.09448 0.00000 -0.00012 0.00011 -0.00001 -2.09449 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001011 0.001800 YES RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-6.479966D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0829 -DE/DX = 0.0 ! ! R2 R(1,5) 2.5161 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0829 -DE/DX = 0.0 ! ! R4 R(2,5) 2.5166 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0829 -DE/DX = 0.0001 ! ! R6 R(3,5) 2.517 -DE/DX = 0.0 ! ! R7 R(4,5) 2.023 -DE/DX = 0.0 ! ! R8 R(4,6) 2.95 -DE/DX = 0.0057 ! ! A1 A(1,4,2) 114.2608 -DE/DX = 0.0 ! ! A2 A(1,4,3) 114.2638 -DE/DX = 0.0 ! ! A3 A(1,4,6) 75.9044 -DE/DX = 0.0 ! ! A4 A(2,4,3) 114.2639 -DE/DX = 0.0 ! ! A5 A(2,4,6) 75.8996 -DE/DX = 0.0 ! ! A6 A(3,4,6) 75.8827 -DE/DX = 0.0 ! ! A7 A(1,5,2) 42.379 -DE/DX = 0.0 ! ! A8 A(1,5,3) 42.3755 -DE/DX = 0.0 ! ! A9 A(2,5,3) 42.3702 -DE/DX = 0.0 ! ! A10 L(5,4,6,1,-1) 179.9749 -DE/DX = 0.0 ! ! A11 L(5,4,6,1,-2) 180.0079 -DE/DX = 0.0 ! ! D1 D(1,4,3,2) -134.2315 -DE/DX = 0.0 ! ! D2 D(1,4,6,2) -119.9922 -DE/DX = 0.0 ! ! D3 D(1,4,6,3) 120.0029 -DE/DX = 0.0 ! ! D4 D(1,5,3,2) -64.8668 -DE/DX = 0.0 ! ! D5 D(2,4,6,3) -120.005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01760648 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000198 1.050321 -0.772103 2 1 0 0.909744 -0.524798 -0.772025 3 1 0 -0.909336 -0.525276 -0.771849 4 6 0 0.000038 0.000045 -1.035870 5 17 0 -0.000104 -0.000125 -3.058582 6 35 0 -0.000145 -0.000167 1.964130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.819064 0.000000 3 H 1.819076 1.819080 0.000000 4 C 1.082891 1.082885 1.082880 0.000000 5 Cl 2.516232 2.516237 2.516274 2.022712 0.000000 6 Br 2.930954 2.930815 2.930520 3.000000 5.022712 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 0.906831 0.406571 -0.968556 2 1 0 0.906742 0.635754 0.836013 3 1 0 0.906540 -1.041656 0.132205 4 6 0 1.170583 0.000174 -0.000088 5 17 0 3.193294 -0.000061 0.000031 6 35 0 -1.829417 -0.000019 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 151.5414756 0.7904781 0.7904781 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 41.4358824119 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= 781. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.72D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.877891 0.478860 -0.000000 -0.000001 Ang= 57.22 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) = -68.1072992527 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.3685 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 781. 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 -0.000002055 0.000065480 0.000468405 2 1 0.000055417 -0.000037763 0.000465917 3 1 -0.000059231 -0.000036592 0.000464463 4 6 0.000003996 0.000005943 -0.006479416 5 17 0.000000192 -0.000001622 0.001365688 6 35 0.000001681 0.000004554 0.003714942 ------------------------------------------------------------------- Cartesian Forces: Max 0.006479416 RMS 0.001799918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003714942 RMS 0.000813968 Search for a local minimum. Step number 1 out of a maximum of 34 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02165 0.02905 0.03956 0.04097 0.06128 Eigenvalues --- 0.06574 0.10734 0.11296 0.31758 0.33375 Eigenvalues --- 0.370501000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.08742621D-05 EMin= 2.16477191D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00693376 RMS(Int)= 0.00011308 Iteration 2 RMS(Cart)= 0.00005373 RMS(Int)= 0.00009546 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009546 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04637 0.00025 0.00000 0.00138 0.00141 2.04777 R2 4.75499 -0.00017 0.00000 -0.01138 -0.01140 4.74359 R3 2.04636 0.00026 0.00000 0.00123 0.00126 2.04762 R4 4.75500 -0.00017 0.00000 -0.01060 -0.01062 4.74438 R5 2.04635 0.00028 0.00000 0.00105 0.00107 2.04742 R6 4.75507 -0.00017 0.00000 -0.00936 -0.00938 4.74569 R7 3.82237 -0.00087 0.00000 -0.03428 -0.03426 3.78811 R8 5.66918 0.00371 0.00000 0.00000 0.00000 5.66918 A1 1.99425 -0.00013 0.00000 -0.01107 -0.01130 1.98294 A2 1.99427 -0.00027 0.00000 -0.00955 -0.00976 1.98451 A3 1.32481 -0.00028 0.00000 -0.01169 -0.01172 1.31309 A4 1.99429 -0.00027 0.00000 -0.00853 -0.00876 1.98553 A5 1.32469 -0.00028 0.00000 -0.01224 -0.01226 1.31242 A6 1.32441 -0.00031 0.00000 -0.01356 -0.01358 1.31083 A7 0.73968 0.00009 0.00000 -0.00049 -0.00055 0.73913 A8 0.73968 0.00006 0.00000 -0.00024 -0.00029 0.73938 A9 0.73968 0.00006 0.00000 -0.00008 -0.00013 0.73955 A10 3.14175 0.00001 0.00000 0.00016 0.00015 3.14189 A11 3.14146 -0.00002 0.00000 -0.00028 -0.00027 3.14119 D1 -2.34281 0.00077 0.00000 0.03626 0.03604 -2.30677 D2 -2.09427 -0.00010 0.00000 0.00198 0.00203 -2.09224 D3 2.09442 -0.00005 0.00000 0.00030 0.00032 2.09474 D4 -1.13200 -0.00007 0.00000 0.00057 0.00060 -1.13140 D5 -2.09449 0.00005 0.00000 -0.00168 -0.00171 -2.09620 Item Value Threshold Converged? Maximum Force 0.000871 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.018276 0.001800 NO RMS Displacement 0.006949 0.001200 NO Predicted change in Energy=-4.052885D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000442 1.047595 -0.769154 2 1 0 0.907902 -0.522617 -0.768582 3 1 0 -0.907043 -0.523570 -0.767358 4 6 0 -0.000096 -0.000201 -1.045541 5 17 0 -0.000427 -0.000397 -3.050123 6 35 0 -0.000777 -0.000809 1.954458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.813574 0.000000 3 H 1.814412 1.814946 0.000000 4 C 1.083636 1.083553 1.083445 0.000000 5 Cl 2.510200 2.510618 2.511310 2.004581 0.000000 6 Br 2.918427 2.917693 2.915970 3.000000 5.004581 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 0.900012 0.336825 -0.992474 2 1 0 0.899361 0.693062 0.785768 3 1 0 0.897965 -1.026415 0.204883 4 6 0 1.176289 0.000406 -0.000123 5 17 0 3.180871 -0.000217 0.000095 6 35 0 -1.823711 -0.000064 0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 152.3378293 0.7958184 0.7958147 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 41.5780626346 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= 1.69D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999366 0.035602 0.000003 0.000005 Ang= 4.08 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) = -68.1073302756 A.U. after 9 cycles NFock= 9 Conv=0.81D-09 -V/T= 2.3683 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 -0.000083865 -0.000017275 -0.000130605 2 1 -0.000050168 -0.000131918 -0.000139089 3 1 -0.000032777 -0.000082522 -0.000153454 4 6 0.000185656 0.000257240 -0.003855672 5 17 -0.000021686 -0.000032724 -0.000246128 6 35 0.000002840 0.000007199 0.004524948 ------------------------------------------------------------------- Cartesian Forces: Max 0.004524948 RMS 0.001406320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004524946 RMS 0.000926714 Search for a local minimum. Step number 2 out of a maximum of 34 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.10D-05 DEPred=-4.05D-05 R= 7.65D-01 TightC=F SS= 1.41D+00 RLast= 5.99D-02 DXNew= 1.1731D+00 1.7971D-01 Trust test= 7.65D-01 RLast= 5.99D-02 DXMaxT set to 6.98D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02612 0.03040 0.03960 0.04103 0.05970 Eigenvalues --- 0.06452 0.10740 0.11343 0.31719 0.33283 Eigenvalues --- 0.369881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.22156292D-07 EMin= 2.61244687D-02 Quartic linear search produced a step of -0.19304. Iteration 1 RMS(Cart)= 0.00139524 RMS(Int)= 0.00001491 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00001470 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001470 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04777 -0.00009 -0.00027 -0.00002 -0.00030 2.04747 R2 4.74359 0.00006 0.00220 0.00009 0.00230 4.74589 R3 2.04762 -0.00003 -0.00024 0.00004 -0.00021 2.04741 R4 4.74438 0.00003 0.00205 -0.00052 0.00153 4.74591 R5 2.04742 0.00003 -0.00021 0.00014 -0.00007 2.04734 R6 4.74569 -0.00002 0.00181 -0.00137 0.00045 4.74613 R7 3.78811 0.00018 0.00661 -0.00047 0.00615 3.79426 R8 5.66918 0.00452 0.00000 0.00000 0.00000 5.66918 A1 1.98294 0.00010 0.00218 0.00087 0.00308 1.98603 A2 1.98451 0.00007 0.00188 0.00004 0.00196 1.98646 A3 1.31309 0.00006 0.00226 -0.00005 0.00222 1.31531 A4 1.98553 0.00001 0.00169 -0.00059 0.00114 1.98667 A5 1.31242 0.00007 0.00237 0.00013 0.00250 1.31492 A6 1.31083 0.00010 0.00262 0.00031 0.00294 1.31377 A7 0.73913 -0.00001 0.00011 0.00026 0.00037 0.73950 A8 0.73938 0.00000 0.00006 0.00014 0.00020 0.73958 A9 0.73955 0.00000 0.00003 0.00004 0.00007 0.73962 A10 3.14189 0.00003 -0.00003 0.00029 0.00026 3.14215 A11 3.14119 -0.00002 0.00005 -0.00023 -0.00018 3.14100 D1 -2.30677 -0.00023 -0.00696 -0.00073 -0.00766 -2.31443 D2 -2.09224 -0.00005 -0.00039 -0.00094 -0.00134 -2.09358 D3 2.09474 0.00000 -0.00006 -0.00008 -0.00014 2.09460 D4 -1.13140 0.00001 -0.00012 -0.00030 -0.00042 -1.13182 D5 -2.09620 0.00006 0.00033 0.00087 0.00120 -2.09500 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.003575 0.001800 NO RMS Displacement 0.001395 0.001200 NO Predicted change in Energy=-2.157370D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000142 1.048359 -0.769575 2 1 0 0.908181 -0.523368 -0.769335 3 1 0 -0.907314 -0.523971 -0.768608 4 6 0 0.000130 0.000119 -1.043649 5 17 0 -0.000494 -0.000499 -3.051483 6 35 0 -0.000645 -0.000639 1.956350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.815175 0.000000 3 H 1.815406 1.815495 0.000000 4 C 1.083477 1.083440 1.083408 0.000000 5 Cl 2.511415 2.511430 2.511546 2.007834 0.000000 6 Br 2.920799 2.920372 2.919130 3.000000 5.007833 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 0.901233 0.400745 -0.969205 2 1 0 0.900959 0.640297 0.830093 3 1 0 0.900128 -1.038044 0.137856 4 6 0 1.175250 0.000704 -0.000286 5 17 0 3.183084 -0.000256 0.000105 6 35 0 -1.824750 -0.000082 0.000034 --------------------------------------------------------------------- Rotational constants (GHZ): 152.1618037 0.7948528 0.7948519 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 41.5521675004 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= 1.70D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999468 -0.032601 -0.000002 -0.000002 Ang= -3.74 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) = -68.1073324955 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.3683 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 -0.000025572 -0.000012410 -0.000004061 2 1 -0.000014932 -0.000036003 -0.000001398 3 1 -0.000005226 -0.000017089 -0.000001953 4 6 0.000041024 0.000059751 -0.004378179 5 17 0.000000462 -0.000001405 0.000013543 6 35 0.000004244 0.000007156 0.004372048 ------------------------------------------------------------------- Cartesian Forces: Max 0.004378179 RMS 0.001458527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004372045 RMS 0.000892495 Search for a local minimum. Step number 3 out of a maximum of 34 on scan point 19 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.22D-06 DEPred=-2.16D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-02 DXNew= 1.1731D+00 3.5814D-02 Trust test= 1.03D+00 RLast= 1.19D-02 DXMaxT set to 6.98D-01 ITU= 1 1 0 Eigenvalues --- 0.02674 0.02993 0.03968 0.04134 0.05902 Eigenvalues --- 0.06483 0.10736 0.11335 0.31720 0.33220 Eigenvalues --- 0.369681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.36987914D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01866 -0.01866 Iteration 1 RMS(Cart)= 0.00017962 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04747 -0.00001 -0.00001 -0.00003 -0.00004 2.04743 R2 4.74589 -0.00000 0.00004 -0.00012 -0.00008 4.74581 R3 2.04741 0.00000 -0.00000 0.00001 0.00001 2.04741 R4 4.74591 -0.00000 0.00003 -0.00009 -0.00007 4.74585 R5 2.04734 0.00002 -0.00000 0.00004 0.00004 2.04738 R6 4.74613 -0.00000 0.00001 -0.00007 -0.00006 4.74607 R7 3.79426 -0.00001 0.00011 -0.00017 -0.00005 3.79420 R8 5.66918 0.00437 0.00000 0.00000 -0.00000 5.66918 A1 1.98603 0.00002 0.00006 0.00025 0.00031 1.98634 A2 1.98646 -0.00000 0.00004 -0.00008 -0.00004 1.98642 A3 1.31531 -0.00001 0.00004 -0.00018 -0.00014 1.31518 A4 1.98667 -0.00001 0.00002 -0.00025 -0.00023 1.98643 A5 1.31492 -0.00000 0.00005 -0.00006 -0.00002 1.31490 A6 1.31377 0.00001 0.00005 0.00014 0.00019 1.31396 A7 0.73950 0.00000 0.00001 0.00008 0.00008 0.73959 A8 0.73958 -0.00000 0.00000 -0.00000 -0.00000 0.73958 A9 0.73962 0.00000 0.00000 -0.00004 -0.00004 0.73958 A10 3.14215 -0.00000 0.00000 -0.00014 -0.00014 3.14201 A11 3.14100 0.00000 -0.00000 0.00012 0.00012 3.14112 D1 -2.31443 -0.00000 -0.00014 -0.00004 -0.00018 -2.31461 D2 -2.09358 -0.00002 -0.00003 -0.00040 -0.00042 -2.09400 D3 2.09460 -0.00000 -0.00000 -0.00007 -0.00008 2.09452 D4 -1.13182 -0.00000 -0.00001 -0.00016 -0.00017 -1.13198 D5 -2.09500 0.00002 0.00002 0.00032 0.00034 -2.09466 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000400 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-1.729255D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0835 -DE/DX = 0.0 ! ! R2 R(1,5) 2.5114 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0834 -DE/DX = 0.0 ! ! R4 R(2,5) 2.5114 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0834 -DE/DX = 0.0 ! ! R6 R(3,5) 2.5115 -DE/DX = 0.0 ! ! R7 R(4,5) 2.0078 -DE/DX = 0.0 ! ! R8 R(4,6) 3.0 -DE/DX = 0.0044 ! ! A1 A(1,4,2) 113.791 -DE/DX = 0.0 ! ! A2 A(1,4,3) 113.816 -DE/DX = 0.0 ! ! A3 A(1,4,6) 75.3619 -DE/DX = 0.0 ! ! A4 A(2,4,3) 113.8276 -DE/DX = 0.0 ! ! A5 A(2,4,6) 75.3393 -DE/DX = 0.0 ! ! A6 A(3,4,6) 75.2735 -DE/DX = 0.0 ! ! A7 A(1,5,2) 42.3704 -DE/DX = 0.0 ! ! A8 A(1,5,3) 42.375 -DE/DX = 0.0 ! ! A9 A(2,5,3) 42.3771 -DE/DX = 0.0 ! ! A10 L(5,4,6,1,-1) 180.0321 -DE/DX = 0.0 ! ! A11 L(5,4,6,1,-2) 179.9663 -DE/DX = 0.0 ! ! D1 D(1,4,3,2) -132.607 -DE/DX = 0.0 ! ! D2 D(1,4,6,2) -119.9535 -DE/DX = 0.0 ! ! D3 D(1,4,6,3) 120.0116 -DE/DX = 0.0 ! ! D4 D(1,5,3,2) -64.8483 -DE/DX = 0.0 ! ! D5 D(2,4,6,3) -120.0349 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01760648 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000016 1.048322 -0.777833 2 1 0 0.908062 -0.523578 -0.777662 3 1 0 -0.907314 -0.524068 -0.777059 4 6 0 0.000132 0.000123 -1.051980 5 17 0 -0.000362 -0.000337 -3.059787 6 35 0 -0.000502 -0.000461 1.998020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.815344 0.000000 3 H 1.815379 1.815377 0.000000 4 C 1.083456 1.083444 1.083428 0.000000 5 Cl 2.511374 2.511395 2.511514 2.007807 0.000000 6 Br 2.967373 2.967078 2.966064 3.050000 5.057807 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 0.929845 0.560827 -0.886041 2 1 0 0.929649 0.487950 0.927839 3 1 0 0.928957 -1.046517 -0.042213 4 6 0 1.203945 0.000586 -0.000109 5 17 0 3.211752 -0.000207 0.000038 6 35 0 -1.846054 -0.000064 0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 152.1606692 0.7783273 0.7783272 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 41.3198076050 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= 781. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.70D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gscan.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.996283 -0.086135 -0.000000 -0.000000 Ang= -9.88 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) = -68.1076592686 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.3685 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 781. 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 -0.000008272 0.000062425 0.000392796 2 1 0.000055816 -0.000042449 0.000393669 3 1 -0.000064578 -0.000038520 0.000386091 4 6 0.000012647 0.000015253 -0.005060732 5 17 -0.000001913 -0.000000048 0.001295217 6 35 0.000006299 0.000003339 0.002592958 ------------------------------------------------------------------- Cartesian Forces: Max 0.005060732 RMS 0.001384143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002592956 RMS 0.000593286 Search for a local minimum. Step number 1 out of a maximum of 34 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02674 0.02993 0.03968 0.04134 0.05901 Eigenvalues --- 0.06484 0.10736 0.11335 0.31719 0.33219 Eigenvalues --- 0.369681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.99964742D-05 EMin= 2.67367712D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00480247 RMS(Int)= 0.00004984 Iteration 2 RMS(Cart)= 0.00002411 RMS(Int)= 0.00004193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004193 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04743 0.00024 0.00000 0.00109 0.00110 2.04854 R2 4.74581 -0.00017 0.00000 -0.00808 -0.00808 4.73773 R3 2.04741 0.00024 0.00000 0.00091 0.00092 2.04834 R4 4.74585 -0.00017 0.00000 -0.00816 -0.00816 4.73769 R5 2.04738 0.00027 0.00000 0.00079 0.00079 2.04818 R6 4.74607 -0.00017 0.00000 -0.00822 -0.00823 4.73785 R7 3.79420 -0.00080 0.00000 -0.02409 -0.02408 3.77013 R8 5.76366 0.00259 0.00000 0.00000 0.00000 5.76366 A1 1.98634 -0.00011 0.00000 -0.00768 -0.00778 1.97856 A2 1.98642 -0.00025 0.00000 -0.00651 -0.00660 1.97982 A3 1.31518 -0.00025 0.00000 -0.00747 -0.00748 1.30769 A4 1.98643 -0.00025 0.00000 -0.00583 -0.00593 1.98051 A5 1.31490 -0.00025 0.00000 -0.00809 -0.00810 1.30680 A6 1.31396 -0.00026 0.00000 -0.00936 -0.00936 1.30460 A7 0.73959 0.00009 0.00000 -0.00024 -0.00026 0.73933 A8 0.73958 0.00006 0.00000 0.00004 0.00002 0.73960 A9 0.73958 0.00006 0.00000 0.00019 0.00016 0.73974 A10 3.14201 0.00001 0.00000 0.00082 0.00081 3.14283 A11 3.14112 -0.00002 0.00000 -0.00075 -0.00075 3.14038 D1 -2.31461 0.00067 0.00000 0.02382 0.02372 -2.29089 D2 -2.09400 -0.00010 0.00000 0.00163 0.00165 -2.09235 D3 2.09452 -0.00005 0.00000 0.00028 0.00029 2.09481 D4 -1.13198 -0.00006 0.00000 0.00055 0.00056 -1.13143 D5 -2.09466 0.00005 0.00000 -0.00134 -0.00136 -2.09602 Item Value Threshold Converged? Maximum Force 0.000801 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.012362 0.001800 NO RMS Displacement 0.004809 0.001200 NO Predicted change in Energy=-2.502519D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000679 1.046802 -0.776027 2 1 0 0.907058 -0.521783 -0.775498 3 1 0 -0.905564 -0.522644 -0.774148 4 6 0 0.000237 0.000218 -1.058521 5 17 0 -0.001082 -0.001176 -3.053585 6 35 0 -0.001328 -0.001417 1.991478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.811624 0.000000 3 H 1.812303 1.812623 0.000000 4 C 1.084040 1.083933 1.083849 0.000000 5 Cl 2.507097 2.507076 2.507160 1.995065 0.000000 6 Br 2.959366 2.958395 2.956012 3.050000 5.045063 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 0.925548 0.381815 -0.975741 2 1 0 0.924947 0.656989 0.814863 3 1 0 0.923407 -1.032311 0.157699 4 6 0 1.207931 0.001463 -0.000684 5 17 0 3.202995 -0.000543 0.000258 6 35 0 -1.842069 -0.000173 0.000083 --------------------------------------------------------------------- Rotational constants (GHZ): 152.6931770 0.7819798 0.7819772 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 41.4198568151 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= 781. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.68D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.995370 0.096120 0.000001 0.000004 Ang= 11.03 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) = -68.1076841676 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.3684 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 781. 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 -0.000071134 -0.000039811 -0.000023406 2 1 -0.000045410 -0.000100885 -0.000002574 3 1 -0.000004404 -0.000046534 0.000018048 4 6 0.000108849 0.000173240 -0.003088943 5 17 0.000005140 0.000003225 0.000003299 6 35 0.000006959 0.000010766 0.003093576 ------------------------------------------------------------------- Cartesian Forces: Max 0.003093576 RMS 0.001032144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003093566 RMS 0.000631984 Search for a local minimum. Step number 2 out of a maximum of 34 on scan point 20 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.49D-05 DEPred=-2.50D-05 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 4.12D-02 DXNew= 1.1731D+00 1.2367D-01 Trust test= 9.95D-01 RLast= 4.12D-02 DXMaxT set to 6.98D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02723 0.03053 0.03966 0.04126 0.05699 Eigenvalues --- 0.06398 0.10731 0.11366 0.31708 0.33154 Eigenvalues --- 0.369241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.32428110D-07 EMin= 2.72333812D-02 Quartic linear search produced a step of -0.00754. Iteration 1 RMS(Cart)= 0.00043267 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04854 -0.00004 -0.00001 -0.00012 -0.00013 2.04841 R2 4.73773 -0.00001 0.00006 -0.00017 -0.00011 4.73762 R3 2.04834 0.00001 -0.00001 0.00003 0.00002 2.04836 R4 4.73769 0.00000 0.00006 -0.00003 0.00003 4.73772 R5 2.04818 0.00003 -0.00001 0.00011 0.00011 2.04828 R6 4.73785 0.00001 0.00006 0.00016 0.00023 4.73807 R7 3.77013 -0.00001 0.00018 -0.00009 0.00009 3.77022 R8 5.76366 0.00309 -0.00000 0.00000 -0.00000 5.76366 A1 1.97856 0.00005 0.00006 0.00081 0.00086 1.97942 A2 1.97982 -0.00001 0.00005 -0.00017 -0.00012 1.97970 A3 1.30769 -0.00002 0.00006 -0.00031 -0.00025 1.30744 A4 1.98051 -0.00005 0.00004 -0.00074 -0.00069 1.97981 A5 1.30680 -0.00000 0.00006 -0.00009 -0.00003 1.30677 A6 1.30460 0.00001 0.00007 0.00028 0.00035 1.30495 A7 0.73933 0.00001 0.00000 0.00020 0.00021 0.73953 A8 0.73960 -0.00001 -0.00000 -0.00004 -0.00004 0.73956 A9 0.73974 -0.00001 -0.00000 -0.00017 -0.00017 0.73957 A10 3.14283 -0.00000 -0.00001 -0.00031 -0.00032 3.14251 A11 3.14038 0.00001 0.00001 0.00027 0.00028 3.14065 D1 -2.29089 -0.00001 -0.00018 -0.00030 -0.00048 -2.29137 D2 -2.09235 -0.00006 -0.00001 -0.00110 -0.00111 -2.09347 D3 2.09481 -0.00001 -0.00000 -0.00018 -0.00018 2.09464 D4 -1.13143 -0.00002 -0.00000 -0.00048 -0.00049 -1.13191 D5 -2.09602 0.00005 0.00001 0.00093 0.00094 -2.09508 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001047 0.001800 YES RMS Displacement 0.000433 0.001200 YES Predicted change in Energy=-1.177400D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.084 -DE/DX = 0.0 ! ! R2 R(1,5) 2.5071 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0839 -DE/DX = 0.0 ! ! R4 R(2,5) 2.5071 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0838 -DE/DX = 0.0 ! ! R6 R(3,5) 2.5072 -DE/DX = 0.0 ! ! R7 R(4,5) 1.9951 -DE/DX = 0.0 ! ! R8 R(4,6) 3.05 -DE/DX = 0.0031 ! ! A1 A(1,4,2) 113.3631 -DE/DX = 0.0 ! ! A2 A(1,4,3) 113.4352 -DE/DX = 0.0 ! ! A3 A(1,4,6) 74.9254 -DE/DX = 0.0 ! ! A4 A(2,4,3) 113.4746 -DE/DX = 0.0 ! ! A5 A(2,4,6) 74.8744 -DE/DX = 0.0 ! ! A6 A(3,4,6) 74.7482 -DE/DX = 0.0 ! ! A7 A(1,5,2) 42.3602 -DE/DX = 0.0 ! ! A8 A(1,5,3) 42.3761 -DE/DX = 0.0 ! ! A9 A(2,5,3) 42.3841 -DE/DX = 0.0 ! ! A10 L(5,4,6,1,-1) 180.0707 -DE/DX = 0.0 ! ! A11 L(5,4,6,1,-2) 179.9304 -DE/DX = 0.0 ! ! D1 D(1,4,3,2) -131.2585 -DE/DX = 0.0 ! ! D2 D(1,4,6,2) -119.8831 -DE/DX = -0.0001 ! ! D3 D(1,4,6,3) 120.024 -DE/DX = 0.0 ! ! D4 D(1,5,3,2) -64.826 -DE/DX = 0.0 ! ! D5 D(2,4,6,3) -120.0929 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01760648 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000273 1.046734 -0.784229 2 1 0 0.906747 -0.522334 -0.783808 3 1 0 -0.905520 -0.522880 -0.782645 4 6 0 0.000251 0.000251 -1.066835 5 17 0 -0.000746 -0.000759 -3.061949 6 35 0 -0.001006 -0.001012 2.033165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.812089 0.000000 3 H 1.812222 1.812267 0.000000 4 C 1.083970 1.083943 1.083905 0.000000 5 Cl 2.507040 2.507092 2.507280 1.995115 0.000000 6 Br 3.005908 3.005184 3.003211 3.100000 5.095114 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 0.954096 0.426791 -0.956489 2 1 0 0.953614 0.616813 0.845609 3 1 0 0.952281 -1.039044 0.109098 4 6 0 1.236604 0.001154 -0.000449 5 17 0 3.231719 -0.000414 0.000161 6 35 0 -1.863395 -0.000127 0.000050 --------------------------------------------------------------------- Rotational constants (GHZ): 152.6929442 0.7658140 0.7658136 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 41.1929462514 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= 781. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.68D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gscan.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999720 -0.023668 -0.000000 -0.000000 Ang= -2.71 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) = -68.1079015775 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.3686 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 781. 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 -0.000019561 0.000057833 0.000325151 2 1 0.000046268 -0.000059658 0.000323810 3 1 -0.000068027 -0.000048805 0.000319283 4 6 0.000035620 0.000044273 -0.003745642 5 17 0.000000080 -0.000001245 0.001226922 6 35 0.000005621 0.000007602 0.001550475 ------------------------------------------------------------------- Cartesian Forces: Max 0.003745642 RMS 0.001007511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001550470 RMS 0.000398933 Search for a local minimum. Step number 1 out of a maximum of 34 on scan point 21 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02723 0.03054 0.03966 0.04125 0.05697 Eigenvalues --- 0.06399 0.10730 0.11366 0.31707 0.33151 Eigenvalues --- 0.369251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.02156905D-05 EMin= 2.72333743D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00422867 RMS(Int)= 0.00003861 Iteration 2 RMS(Cart)= 0.00001859 RMS(Int)= 0.00003246 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003246 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04841 0.00022 0.00000 0.00086 0.00087 2.04928 R2 4.73762 -0.00017 0.00000 -0.00796 -0.00797 4.72965 R3 2.04836 0.00023 0.00000 0.00084 0.00085 2.04921 R4 4.73772 -0.00017 0.00000 -0.00796 -0.00796 4.72976 R5 2.04828 0.00027 0.00000 0.00083 0.00084 2.04912 R6 4.73807 -0.00017 0.00000 -0.00782 -0.00783 4.73025 R7 3.77022 -0.00074 0.00000 -0.02185 -0.02184 3.74838 R8 5.85815 0.00155 0.00000 0.00000 0.00000 5.85815 A1 1.97942 -0.00010 0.00000 -0.00598 -0.00606 1.97336 A2 1.97970 -0.00022 0.00000 -0.00597 -0.00604 1.97366 A3 1.30744 -0.00022 0.00000 -0.00682 -0.00683 1.30061 A4 1.97981 -0.00023 0.00000 -0.00598 -0.00606 1.97376 A5 1.30677 -0.00021 0.00000 -0.00708 -0.00710 1.29968 A6 1.30495 -0.00022 0.00000 -0.00783 -0.00784 1.29711 A7 0.73953 0.00009 0.00000 0.00010 0.00008 0.73961 A8 0.73956 0.00006 0.00000 0.00009 0.00008 0.73963 A9 0.73957 0.00006 0.00000 0.00009 0.00007 0.73964 A10 3.14251 0.00001 0.00000 0.00039 0.00038 3.14289 A11 3.14065 -0.00002 0.00000 -0.00040 -0.00039 3.14026 D1 -2.29137 0.00057 0.00000 0.02011 0.02003 -2.27134 D2 -2.09347 -0.00010 0.00000 0.00030 0.00031 -2.09316 D3 2.09464 -0.00004 0.00000 0.00009 0.00010 2.09473 D4 -1.13191 -0.00006 0.00000 -0.00004 -0.00004 -1.13195 D5 -2.09508 0.00005 0.00000 -0.00021 -0.00021 -2.09529 Item Value Threshold Converged? Maximum Force 0.000736 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.010924 0.001800 NO RMS Displacement 0.004234 0.001200 NO Predicted change in Energy=-2.012938D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000474 1.045288 -0.782570 2 1 0 0.905511 -0.521313 -0.781988 3 1 0 -0.903891 -0.521863 -0.780346 4 6 0 0.000361 0.000366 -1.072614 5 17 0 -0.001056 -0.001075 -3.056168 6 35 0 -0.001399 -0.001404 2.027385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809235 0.000000 3 H 1.809377 1.809403 0.000000 4 C 1.084430 1.084394 1.084350 0.000000 5 Cl 2.502824 2.502880 2.503138 1.983556 0.000000 6 Br 2.998569 2.997561 2.994782 3.100000 5.083554 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 0.950292 0.484218 -0.927403 2 1 0 0.949629 0.563793 0.880081 3 1 0 0.947756 -1.041500 0.045233 4 6 0 1.240205 0.001665 -0.000537 5 17 0 3.223759 -0.000596 0.000192 6 35 0 -1.859795 -0.000182 0.000059 --------------------------------------------------------------------- Rotational constants (GHZ): 153.1736105 0.7690390 0.7690385 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 41.2842039633 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= 781. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.67D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gscan.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999534 -0.030522 0.000001 0.000002 Ang= -3.50 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) = -68.1079207774 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.3684 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 781. 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 -0.000024112 -0.000014696 -0.000011690 2 1 -0.000012973 -0.000029725 -0.000010984 3 1 -0.000011449 -0.000015602 -0.000020269 4 6 0.000041029 0.000051918 -0.001833732 5 17 -0.000001057 -0.000000486 -0.000076290 6 35 0.000008562 0.000008591 0.001952965 ------------------------------------------------------------------- Cartesian Forces: Max 0.001952965 RMS 0.000632011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001952955 RMS 0.000398991 Search for a local minimum. Step number 2 out of a maximum of 34 on scan point 21 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.92D-05 DEPred=-2.01D-05 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 3.66D-02 DXNew= 1.1731D+00 1.0972D-01 Trust test= 9.54D-01 RLast= 3.66D-02 DXMaxT set to 6.98D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02810 0.03165 0.03966 0.04123 0.05600 Eigenvalues --- 0.06325 0.10740 0.11393 0.31692 0.33096 Eigenvalues --- 0.368861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.79591651D-08 EMin= 2.80973710D-02 Quartic linear search produced a step of -0.05338. Iteration 1 RMS(Cart)= 0.00033252 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000166 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04928 -0.00003 -0.00005 -0.00003 -0.00007 2.04920 R2 4.72965 0.00001 0.00043 0.00007 0.00050 4.73015 R3 2.04921 -0.00001 -0.00005 0.00002 -0.00002 2.04918 R4 4.72976 0.00002 0.00042 0.00012 0.00054 4.73030 R5 2.04912 0.00001 -0.00004 0.00006 0.00002 2.04914 R6 4.73025 0.00001 0.00042 0.00009 0.00051 4.73075 R7 3.74838 0.00004 0.00117 0.00004 0.00121 3.74958 R8 5.85815 0.00195 -0.00000 0.00000 -0.00000 5.85815 A1 1.97336 0.00002 0.00032 0.00024 0.00057 1.97394 A2 1.97366 0.00001 0.00032 -0.00009 0.00024 1.97390 A3 1.30061 -0.00001 0.00036 -0.00023 0.00014 1.30075 A4 1.97376 0.00000 0.00032 -0.00022 0.00010 1.97386 A5 1.29968 0.00001 0.00038 -0.00010 0.00028 1.29996 A6 1.29711 0.00003 0.00042 0.00024 0.00066 1.29777 A7 0.73961 -0.00000 -0.00000 0.00005 0.00004 0.73966 A8 0.73963 -0.00000 -0.00000 -0.00003 -0.00003 0.73960 A9 0.73964 -0.00000 -0.00000 -0.00006 -0.00006 0.73958 A10 3.14289 -0.00001 -0.00002 -0.00020 -0.00022 3.14267 A11 3.14026 0.00001 0.00002 0.00018 0.00020 3.14047 D1 -2.27134 -0.00003 -0.00107 -0.00006 -0.00113 -2.27247 D2 -2.09316 -0.00002 -0.00002 -0.00043 -0.00045 -2.09361 D3 2.09473 -0.00000 -0.00001 -0.00011 -0.00011 2.09462 D4 -1.13195 0.00000 0.00000 -0.00014 -0.00013 -1.13208 D5 -2.09529 0.00002 0.00001 0.00032 0.00034 -2.09496 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000646 0.001800 YES RMS Displacement 0.000333 0.001200 YES Predicted change in Energy=-8.430649D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0844 -DE/DX = 0.0 ! ! R2 R(1,5) 2.5028 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,5) 2.5029 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0844 -DE/DX = 0.0 ! ! R6 R(3,5) 2.5031 -DE/DX = 0.0 ! ! R7 R(4,5) 1.9836 -DE/DX = 0.0 ! ! R8 R(4,6) 3.1 -DE/DX = 0.002 ! ! A1 A(1,4,2) 113.0655 -DE/DX = 0.0 ! ! A2 A(1,4,3) 113.0825 -DE/DX = 0.0 ! ! A3 A(1,4,6) 74.5194 -DE/DX = 0.0 ! ! A4 A(2,4,3) 113.088 -DE/DX = 0.0 ! ! A5 A(2,4,6) 74.4661 -DE/DX = 0.0 ! ! A6 A(3,4,6) 74.319 -DE/DX = 0.0 ! ! A7 A(1,5,2) 42.3767 -DE/DX = 0.0 ! ! A8 A(1,5,3) 42.3778 -DE/DX = 0.0 ! ! A9 A(2,5,3) 42.378 -DE/DX = 0.0 ! ! A10 L(5,4,6,1,-1) 180.0743 -DE/DX = 0.0 ! ! A11 L(5,4,6,1,-2) 179.9238 -DE/DX = 0.0 ! ! D1 D(1,4,3,2) -130.1382 -DE/DX = 0.0 ! ! D2 D(1,4,6,2) -119.9291 -DE/DX = 0.0 ! ! D3 D(1,4,6,3) 120.0194 -DE/DX = 0.0 ! ! D4 D(1,5,3,2) -64.856 -DE/DX = 0.0 ! ! D5 D(2,4,6,3) -120.0515 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01760648 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000282 1.045293 -0.790855 2 1 0 0.905439 -0.521583 -0.790353 3 1 0 -0.904023 -0.522029 -0.788947 4 6 0 0.000341 0.000342 -1.080650 5 17 0 -0.000855 -0.000851 -3.064844 6 35 0 -0.001184 -0.001172 2.069349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809533 0.000000 3 H 1.809494 1.809463 0.000000 4 C 1.084391 1.084381 1.084359 0.000000 5 Cl 2.503087 2.503166 2.503406 1.984194 0.000000 6 Br 3.045629 3.044781 3.042412 3.150000 5.134192 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 0.979019 1.021114 0.226948 2 1 0 0.978444 -0.704289 0.772285 3 1 0 0.976831 -0.313872 -0.994556 4 6 0 1.268697 0.000795 0.001252 5 17 0 3.252890 -0.000281 -0.000444 6 35 0 -1.881303 -0.000084 -0.000132 --------------------------------------------------------------------- Rotational constants (GHZ): 153.1476946 0.7530975 0.7530974 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 41.0584263763 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= 780. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.67D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.793460 -0.608623 0.000000 -0.000000 Ang= -74.98 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) = -68.1080385943 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.3686 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 780. 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 -0.000003807 0.000065445 0.000274501 2 1 0.000058405 -0.000038877 0.000267345 3 1 -0.000068718 -0.000040933 0.000257149 4 6 0.000011054 0.000010221 -0.002554146 5 17 0.000001234 -0.000000562 0.001150814 6 35 0.000001832 0.000004706 0.000604336 ------------------------------------------------------------------- Cartesian Forces: Max 0.002554146 RMS 0.000684839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000670647 RMS 0.000251046 Search for a local minimum. Step number 1 out of a maximum of 34 on scan point 22 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02810 0.03166 0.03966 0.04122 0.05601 Eigenvalues --- 0.06330 0.10740 0.11392 0.31694 0.33098 Eigenvalues --- 0.368881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.05892510D-05 EMin= 2.80969949D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00356327 RMS(Int)= 0.00002630 Iteration 2 RMS(Cart)= 0.00001272 RMS(Int)= 0.00002209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002209 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04920 0.00021 0.00000 0.00074 0.00074 2.04995 R2 4.73015 -0.00016 0.00000 -0.00719 -0.00719 4.72296 R3 2.04918 0.00022 0.00000 0.00074 0.00074 2.04993 R4 4.73030 -0.00016 0.00000 -0.00718 -0.00718 4.72312 R5 2.04914 0.00025 0.00000 0.00075 0.00076 2.04990 R6 4.73075 -0.00017 0.00000 -0.00711 -0.00711 4.72364 R7 3.74958 -0.00067 0.00000 -0.01872 -0.01872 3.73086 R8 5.95264 0.00060 0.00000 0.00000 -0.00000 5.95264 A1 1.97394 -0.00010 0.00000 -0.00498 -0.00504 1.96890 A2 1.97390 -0.00019 0.00000 -0.00506 -0.00511 1.96879 A3 1.30075 -0.00019 0.00000 -0.00578 -0.00579 1.29496 A4 1.97386 -0.00019 0.00000 -0.00509 -0.00514 1.96873 A5 1.29996 -0.00018 0.00000 -0.00589 -0.00590 1.29406 A6 1.29777 -0.00020 0.00000 -0.00630 -0.00630 1.29147 A7 0.73966 0.00008 0.00000 0.00018 0.00017 0.73982 A8 0.73960 0.00006 0.00000 0.00016 0.00014 0.73975 A9 0.73958 0.00007 0.00000 0.00015 0.00014 0.73971 A10 3.14267 0.00000 0.00000 0.00019 0.00019 3.14287 A11 3.14047 -0.00001 0.00000 -0.00022 -0.00022 3.14025 D1 -2.27247 0.00049 0.00000 0.01642 0.01636 -2.25610 D2 -2.09361 -0.00007 0.00000 0.00010 0.00010 -2.09350 D3 2.09462 -0.00003 0.00000 0.00003 0.00003 2.09465 D4 -1.13208 -0.00005 0.00000 -0.00008 -0.00008 -1.13216 D5 -2.09496 0.00004 0.00000 -0.00007 -0.00007 -2.09503 Item Value Threshold Converged? Maximum Force 0.000671 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.009581 0.001800 NO RMS Displacement 0.003567 0.001200 NO Predicted change in Energy=-1.530785D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000371 1.044016 -0.789455 2 1 0 0.904340 -0.520819 -0.788883 3 1 0 -0.902709 -0.521242 -0.787216 4 6 0 0.000410 0.000406 -1.085486 5 17 0 -0.001021 -0.001002 -3.059774 6 35 0 -0.001391 -0.001360 2.064513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.807171 0.000000 3 H 1.807094 1.807049 0.000000 4 C 1.084785 1.084775 1.084760 0.000000 5 Cl 2.499283 2.499366 2.499642 1.974289 0.000000 6 Br 3.039399 3.038429 3.035623 3.150000 5.124287 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 0.975874 1.004557 0.287466 2 1 0 0.975220 -0.748064 0.728133 3 1 0 0.973313 -0.253397 -1.009892 4 6 0 1.271770 0.000839 0.001539 5 17 0 3.246058 -0.000297 -0.000545 6 35 0 -1.878229 -0.000088 -0.000162 --------------------------------------------------------------------- Rotational constants (GHZ): 153.5525114 0.7557858 0.7557855 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 41.1368293118 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= 780. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.66D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gscan.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999553 -0.029894 -0.000001 0.000001 Ang= -3.43 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) = -68.1080532075 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.3684 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 780. 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 -0.000002108 -0.000003584 0.000002568 2 1 -0.000000950 -0.000002597 -0.000006276 3 1 -0.000005218 -0.000003664 -0.000020826 4 6 0.000004738 0.000004533 -0.000818802 5 17 0.000000583 -0.000001280 -0.000067942 6 35 0.000002955 0.000006594 0.000911278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000911278 RMS 0.000289264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000911272 RMS 0.000186427 Search for a local minimum. Step number 2 out of a maximum of 34 on scan point 22 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.46D-05 DEPred=-1.53D-05 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 1.1731D+00 9.2942D-02 Trust test= 9.55D-01 RLast= 3.10D-02 DXMaxT set to 6.98D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02860 0.03275 0.03967 0.04122 0.05551 Eigenvalues --- 0.06272 0.10756 0.11414 0.31676 0.33059 Eigenvalues --- 0.368541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.03950951D-08 EMin= 2.86021236D-02 Quartic linear search produced a step of -0.04841. Iteration 1 RMS(Cart)= 0.00021705 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000103 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04995 -0.00001 -0.00004 0.00001 -0.00002 2.04992 R2 4.72296 0.00002 0.00035 0.00014 0.00049 4.72345 R3 2.04993 -0.00001 -0.00004 0.00002 -0.00002 2.04991 R4 4.72312 0.00001 0.00035 0.00011 0.00046 4.72357 R5 2.04990 -0.00000 -0.00004 0.00002 -0.00001 2.04989 R6 4.72364 0.00001 0.00034 0.00006 0.00041 4.72405 R7 3.73086 0.00003 0.00091 0.00005 0.00095 3.73182 R8 5.95264 0.00091 0.00000 0.00000 0.00000 5.95264 A1 1.96890 0.00000 0.00024 0.00000 0.00025 1.96915 A2 1.96879 0.00001 0.00025 -0.00003 0.00021 1.96900 A3 1.29496 -0.00001 0.00028 -0.00019 0.00009 1.29505 A4 1.96873 0.00001 0.00025 -0.00005 0.00020 1.96893 A5 1.29406 0.00001 0.00029 -0.00005 0.00023 1.29429 A6 1.29147 0.00003 0.00031 0.00014 0.00045 1.29192 A7 0.73982 -0.00001 -0.00001 -0.00001 -0.00002 0.73980 A8 0.73975 -0.00000 -0.00001 -0.00002 -0.00003 0.73972 A9 0.73971 -0.00000 -0.00001 -0.00002 -0.00003 0.73969 A10 3.14287 -0.00001 -0.00001 -0.00013 -0.00014 3.14273 A11 3.14025 0.00001 0.00001 0.00010 0.00011 3.14036 D1 -2.25610 -0.00002 -0.00079 0.00007 -0.00072 -2.25682 D2 -2.09350 -0.00000 -0.00001 -0.00012 -0.00013 -2.09363 D3 2.09465 0.00000 -0.00000 -0.00002 -0.00002 2.09463 D4 -1.13216 0.00001 0.00000 -0.00000 -0.00000 -1.13216 D5 -2.09503 0.00000 0.00000 0.00010 0.00011 -2.09492 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000536 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-4.447861D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0848 -DE/DX = 0.0 ! ! R2 R(1,5) 2.4993 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0848 -DE/DX = 0.0 ! ! R4 R(2,5) 2.4994 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0848 -DE/DX = 0.0 ! ! R6 R(3,5) 2.4996 -DE/DX = 0.0 ! ! R7 R(4,5) 1.9743 -DE/DX = 0.0 ! ! R8 R(4,6) 3.15 -DE/DX = 0.0009 ! ! A1 A(1,4,2) 112.8095 -DE/DX = 0.0 ! ! A2 A(1,4,3) 112.8033 -DE/DX = 0.0 ! ! A3 A(1,4,6) 74.1956 -DE/DX = 0.0 ! ! A4 A(2,4,3) 112.7997 -DE/DX = 0.0 ! ! A5 A(2,4,6) 74.1442 -DE/DX = 0.0 ! ! A6 A(3,4,6) 73.9957 -DE/DX = 0.0 ! ! A7 A(1,5,2) 42.3886 -DE/DX = 0.0 ! ! A8 A(1,5,3) 42.3843 -DE/DX = 0.0 ! ! A9 A(2,5,3) 42.3824 -DE/DX = 0.0 ! ! A10 L(5,4,6,1,-1) 180.073 -DE/DX = 0.0 ! ! A11 L(5,4,6,1,-2) 179.9228 -DE/DX = 0.0 ! ! D1 D(1,4,3,2) -129.2651 -DE/DX = 0.0 ! ! D2 D(1,4,6,2) -119.949 -DE/DX = 0.0 ! ! D3 D(1,4,6,3) 120.0149 -DE/DX = 0.0 ! ! D4 D(1,5,3,2) -64.868 -DE/DX = 0.0 ! ! D5 D(2,4,6,3) -120.0362 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01760648 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000309 1.044016 -0.797732 2 1 0 0.904340 -0.520934 -0.797251 3 1 0 -0.902814 -0.521347 -0.795727 4 6 0 0.000387 0.000373 -1.093600 5 17 0 -0.000926 -0.000881 -3.068391 6 35 0 -0.001295 -0.001228 2.106400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.807301 0.000000 3 H 1.807207 1.807154 0.000000 4 C 1.084771 1.084765 1.084754 0.000000 5 Cl 2.499541 2.499608 2.499858 1.974792 0.000000 6 Br 3.086506 3.085685 3.083115 3.200000 5.174791 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 1.004564 0.996191 0.314913 2 1 0 1.004009 -0.768049 0.707082 3 1 0 1.002255 -0.225577 -1.016730 4 6 0 1.300305 0.000704 0.001432 5 17 0 3.275096 -0.000249 -0.000509 6 35 0 -1.899694 -0.000073 -0.000149 --------------------------------------------------------------------- Rotational constants (GHZ): 153.5333484 0.7402750 0.7402747 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 40.9178622099 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= 780. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.66D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999905 -0.013796 -0.000000 0.000000 Ang= -1.58 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) = -68.1080826506 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.3686 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 780. 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 0.000000406 0.000070505 0.000226763 2 1 0.000064423 -0.000035940 0.000219653 3 1 -0.000068307 -0.000038422 0.000206483 4 6 -0.000000427 -0.000001304 -0.001495697 5 17 0.000000958 -0.000000844 0.001082923 6 35 0.000002946 0.000006005 -0.000240125 ------------------------------------------------------------------- Cartesian Forces: Max 0.001495697 RMS 0.000448850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000613878 RMS 0.000204089 Search for a local minimum. Step number 1 out of a maximum of 34 on scan point 23 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02860 0.03275 0.03967 0.04122 0.05552 Eigenvalues --- 0.06275 0.10756 0.11412 0.31678 0.33061 Eigenvalues --- 0.368561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.35752248D-05 EMin= 2.86014868D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00303189 RMS(Int)= 0.00001806 Iteration 2 RMS(Cart)= 0.00000878 RMS(Int)= 0.00001514 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001514 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04992 0.00021 0.00000 0.00066 0.00066 2.05058 R2 4.72345 -0.00016 0.00000 -0.00652 -0.00652 4.71692 R3 2.04991 0.00021 0.00000 0.00066 0.00066 2.05057 R4 4.72357 -0.00016 0.00000 -0.00653 -0.00654 4.71704 R5 2.04989 0.00023 0.00000 0.00066 0.00066 2.05055 R6 4.72405 -0.00016 0.00000 -0.00652 -0.00652 4.71753 R7 3.73182 -0.00061 0.00000 -0.01619 -0.01619 3.71563 R8 6.04712 -0.00024 0.00000 0.00000 -0.00000 6.04712 A1 1.96915 -0.00009 0.00000 -0.00424 -0.00428 1.96487 A2 1.96900 -0.00017 0.00000 -0.00428 -0.00431 1.96470 A3 1.29505 -0.00017 0.00000 -0.00494 -0.00495 1.29010 A4 1.96893 -0.00017 0.00000 -0.00428 -0.00431 1.96461 A5 1.29429 -0.00016 0.00000 -0.00492 -0.00492 1.28937 A6 1.29192 -0.00017 0.00000 -0.00508 -0.00509 1.28683 A7 0.73980 0.00008 0.00000 0.00023 0.00022 0.74002 A8 0.73972 0.00006 0.00000 0.00022 0.00021 0.73993 A9 0.73969 0.00007 0.00000 0.00022 0.00021 0.73990 A10 3.14273 0.00000 0.00000 0.00004 0.00004 3.14277 A11 3.14036 -0.00001 0.00000 -0.00010 -0.00009 3.14026 D1 -2.25682 0.00042 0.00000 0.01354 0.01350 -2.24332 D2 -2.09363 -0.00006 0.00000 0.00004 0.00004 -2.09359 D3 2.09463 -0.00003 0.00000 0.00002 0.00003 2.09466 D4 -1.13216 -0.00004 0.00000 -0.00007 -0.00007 -1.13223 D5 -2.09492 0.00003 0.00000 -0.00002 -0.00002 -2.09494 Item Value Threshold Converged? Maximum Force 0.000614 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.008485 0.001800 NO RMS Displacement 0.003034 0.001200 NO Predicted change in Energy=-1.179535D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000348 1.042884 -0.796536 2 1 0 0.903381 -0.520343 -0.796071 3 1 0 -0.901763 -0.520747 -0.794441 4 6 0 0.000414 0.000385 -1.097675 5 17 0 -0.000998 -0.000913 -3.063901 6 35 0 -0.001381 -0.001265 2.102324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.805311 0.000000 3 H 1.805200 1.805145 0.000000 4 C 1.085122 1.085114 1.085104 0.000000 5 Cl 2.496089 2.496149 2.496408 1.966227 0.000000 6 Br 3.081175 3.080379 3.077629 3.200000 5.166225 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 1.001943 0.989888 0.330722 2 1 0 1.001407 -0.778513 0.693910 3 1 0 0.999534 -0.208864 -1.018996 4 6 0 1.302953 0.000688 0.001532 5 17 0 3.269179 -0.000244 -0.000545 6 35 0 -1.897047 -0.000071 -0.000159 --------------------------------------------------------------------- Rotational constants (GHZ): 153.8738257 0.7425350 0.7425346 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 40.9857737762 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= 780. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.65D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gscan.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999967 -0.008085 -0.000001 0.000000 Ang= -0.93 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) = -68.1080939900 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.3685 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 780. 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 0.000001067 -0.000002959 0.000004040 2 1 0.000002150 0.000000733 -0.000002555 3 1 -0.000005135 -0.000001761 -0.000017003 4 6 -0.000001662 -0.000000904 0.000076178 5 17 0.000000253 -0.000001329 -0.000057159 6 35 0.000003327 0.000006221 -0.000003502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076178 RMS 0.000022966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028170 RMS 0.000010289 Search for a local minimum. Step number 2 out of a maximum of 34 on scan point 23 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.13D-05 DEPred=-1.18D-05 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 1.1731D+00 7.9573D-02 Trust test= 9.61D-01 RLast= 2.65D-02 DXMaxT set to 6.98D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02892 0.03388 0.03967 0.04121 0.05516 Eigenvalues --- 0.06228 0.10774 0.11430 0.31661 0.33028 Eigenvalues --- 0.368271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.89177961D-02 Quartic linear search produced a step of -0.04329. Iteration 1 RMS(Cart)= 0.00016709 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000063 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05058 -0.00001 -0.00003 0.00001 -0.00002 2.05057 R2 4.71692 0.00001 0.00028 0.00011 0.00039 4.71732 R3 2.05057 -0.00001 -0.00003 0.00002 -0.00001 2.05056 R4 4.71704 0.00001 0.00028 0.00009 0.00038 4.71742 R5 2.05055 -0.00000 -0.00003 0.00002 -0.00001 2.05054 R6 4.71753 0.00001 0.00028 0.00005 0.00033 4.71786 R7 3.71563 0.00003 0.00070 0.00003 0.00074 3.71637 R8 6.04712 -0.00000 0.00000 0.00000 0.00000 6.04712 A1 1.96487 0.00000 0.00019 -0.00003 0.00016 1.96502 A2 1.96470 0.00001 0.00019 -0.00002 0.00016 1.96486 A3 1.29010 -0.00001 0.00021 -0.00015 0.00006 1.29016 A4 1.96461 0.00001 0.00019 -0.00002 0.00017 1.96478 A5 1.28937 0.00001 0.00021 -0.00005 0.00016 1.28953 A6 1.28683 0.00002 0.00022 0.00012 0.00034 1.28717 A7 0.74002 -0.00000 -0.00001 -0.00002 -0.00003 0.73999 A8 0.73993 -0.00000 -0.00001 -0.00001 -0.00002 0.73991 A9 0.73990 -0.00000 -0.00001 -0.00001 -0.00002 0.73988 A10 3.14277 -0.00001 -0.00000 -0.00011 -0.00011 3.14266 A11 3.14026 0.00001 0.00000 0.00009 0.00009 3.14035 D1 -2.24332 -0.00002 -0.00058 0.00008 -0.00050 -2.24382 D2 -2.09359 -0.00000 -0.00000 -0.00007 -0.00007 -2.09366 D3 2.09466 0.00000 -0.00000 -0.00001 -0.00001 2.09465 D4 -1.13223 0.00001 0.00000 0.00001 0.00002 -1.13221 D5 -2.09494 0.00000 0.00000 0.00006 0.00006 -2.09488 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000426 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-2.785527D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0851 -DE/DX = 0.0 ! ! R2 R(1,5) 2.4961 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0851 -DE/DX = 0.0 ! ! R4 R(2,5) 2.4961 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0851 -DE/DX = 0.0 ! ! R6 R(3,5) 2.4964 -DE/DX = 0.0 ! ! R7 R(4,5) 1.9662 -DE/DX = 0.0 ! ! R8 R(4,6) 3.2 -DE/DX = 0.0 ! ! A1 A(1,4,2) 112.5786 -DE/DX = 0.0 ! ! A2 A(1,4,3) 112.5688 -DE/DX = 0.0 ! ! A3 A(1,4,6) 73.9175 -DE/DX = 0.0 ! ! A4 A(2,4,3) 112.5641 -DE/DX = 0.0 ! ! A5 A(2,4,6) 73.8754 -DE/DX = 0.0 ! ! A6 A(3,4,6) 73.73 -DE/DX = 0.0 ! ! A7 A(1,5,2) 42.3999 -DE/DX = 0.0 ! ! A8 A(1,5,3) 42.3949 -DE/DX = 0.0 ! ! A9 A(2,5,3) 42.393 -DE/DX = 0.0 ! ! A10 L(5,4,6,1,-1) 180.0673 -DE/DX = 0.0 ! ! A11 L(5,4,6,1,-2) 179.9237 -DE/DX = 0.0 ! ! D1 D(1,4,3,2) -128.5326 -DE/DX = 0.0 ! ! D2 D(1,4,6,2) -119.9537 -DE/DX = 0.0 ! ! D3 D(1,4,6,3) 120.0152 -DE/DX = 0.0 ! ! D4 D(1,5,3,2) -64.8718 -DE/DX = 0.0 ! ! D5 D(2,4,6,3) -120.0311 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01760648 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000307 1.042877 -0.804820 2 1 0 0.903385 -0.520419 -0.804420 3 1 0 -0.901853 -0.520825 -0.802911 4 6 0 0.000391 0.000354 -1.105844 5 17 0 -0.000921 -0.000819 -3.072460 6 35 0 -0.001308 -0.001169 2.144155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.805393 0.000000 3 H 1.805287 1.805238 0.000000 4 C 1.085113 1.085108 1.085099 0.000000 5 Cl 2.496296 2.496349 2.496585 1.966616 0.000000 6 Br 3.128336 3.127649 3.125096 3.250000 5.216615 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 1.030621 0.984493 0.346210 2 1 0 1.030156 -0.789509 0.681414 3 1 0 1.028411 -0.192822 -1.022361 4 6 0 1.331523 0.000595 0.001433 5 17 0 3.298138 -0.000212 -0.000512 6 35 0 -1.918477 -0.000061 -0.000147 --------------------------------------------------------------------- Rotational constants (GHZ): 153.8593034 0.7274451 0.7274448 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 40.7732859329 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= 780. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.65D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999969 -0.007905 -0.000000 0.000000 Ang= -0.91 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) = -68.1080456060 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.3686 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 780. 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 0.000001461 0.000072480 0.000182680 2 1 0.000065826 -0.000035363 0.000177402 3 1 -0.000068748 -0.000038264 0.000164877 4 6 -0.000002390 -0.000003211 -0.000561834 5 17 0.000000604 -0.000001043 0.001018503 6 35 0.000003247 0.000005400 -0.000981628 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018503 RMS 0.000367099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000981632 RMS 0.000269177 Search for a local minimum. Step number 1 out of a maximum of 34 on scan point 24 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02892 0.03388 0.03967 0.04121 0.05517 Eigenvalues --- 0.06230 0.10774 0.11429 0.31662 0.33030 Eigenvalues --- 0.368281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.83138276D-05 EMin= 2.89171688D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00259552 RMS(Int)= 0.00001240 Iteration 2 RMS(Cart)= 0.00000607 RMS(Int)= 0.00001038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001038 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05057 0.00020 0.00000 0.00058 0.00058 2.05115 R2 4.71732 -0.00015 0.00000 -0.00597 -0.00597 4.71135 R3 2.05056 0.00020 0.00000 0.00058 0.00058 2.05114 R4 4.71742 -0.00016 0.00000 -0.00600 -0.00600 4.71142 R5 2.05054 0.00021 0.00000 0.00058 0.00058 2.05112 R6 4.71786 -0.00016 0.00000 -0.00602 -0.00602 4.71184 R7 3.71637 -0.00056 0.00000 -0.01408 -0.01408 3.70228 R8 6.14161 -0.00098 0.00000 0.00000 -0.00000 6.14161 A1 1.96502 -0.00008 0.00000 -0.00360 -0.00363 1.96139 A2 1.96486 -0.00015 0.00000 -0.00360 -0.00362 1.96124 A3 1.29016 -0.00015 0.00000 -0.00420 -0.00420 1.28596 A4 1.96478 -0.00015 0.00000 -0.00358 -0.00360 1.96118 A5 1.28953 -0.00014 0.00000 -0.00411 -0.00411 1.28542 A6 1.28717 -0.00014 0.00000 -0.00411 -0.00411 1.28306 A7 0.73999 0.00008 0.00000 0.00027 0.00026 0.74025 A8 0.73991 0.00006 0.00000 0.00027 0.00027 0.74018 A9 0.73988 0.00007 0.00000 0.00028 0.00028 0.74015 A10 3.14266 0.00000 0.00000 -0.00004 -0.00004 3.14262 A11 3.14035 -0.00001 0.00000 -0.00001 -0.00001 3.14034 D1 -2.24382 0.00036 0.00000 0.01118 0.01116 -2.23266 D2 -2.09366 -0.00005 0.00000 0.00001 0.00001 -2.09364 D3 2.09465 -0.00003 0.00000 0.00001 0.00002 2.09466 D4 -1.13221 -0.00004 0.00000 -0.00006 -0.00005 -1.13226 D5 -2.09488 0.00003 0.00000 0.00000 0.00000 -2.09488 Item Value Threshold Converged? Maximum Force 0.000562 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.007576 0.001800 NO RMS Displacement 0.002597 0.001200 NO Predicted change in Energy=-9.156710D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000314 1.041889 -0.803819 2 1 0 0.902559 -0.519953 -0.803479 3 1 0 -0.901020 -0.520363 -0.801975 4 6 0 0.000390 0.000337 -1.109287 5 17 0 -0.000930 -0.000786 -3.068451 6 35 0 -0.001313 -0.001124 2.140712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.803717 0.000000 3 H 1.803619 1.803580 0.000000 4 C 1.085422 1.085416 1.085408 0.000000 5 Cl 2.493137 2.493175 2.493398 1.959164 0.000000 6 Br 3.123802 3.123208 3.120655 3.250000 5.209163 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 1.028466 0.977147 0.363529 2 1 0 1.028067 -0.800947 0.666479 3 1 0 1.026328 -0.174277 -1.024728 4 6 0 1.333816 0.000526 0.001433 5 17 0 3.292980 -0.000188 -0.000513 6 35 0 -1.916183 -0.000054 -0.000147 --------------------------------------------------------------------- Rotational constants (GHZ): 154.1440247 0.7293559 0.7293556 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 40.8324533926 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= 780. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.64D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gscan.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999960 -0.008998 -0.000000 -0.000000 Ang= -1.03 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) = -68.1080544548 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.3685 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 780. 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 0.000000649 -0.000002287 0.000003413 2 1 0.000000844 0.000000287 -0.000000495 3 1 -0.000003268 -0.000001225 -0.000012373 4 6 -0.000001802 -0.000000914 0.000855506 5 17 0.000000143 -0.000001186 -0.000048375 6 35 0.000003434 0.000005325 -0.000797676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000855506 RMS 0.000275958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000797680 RMS 0.000163036 Search for a local minimum. Step number 2 out of a maximum of 34 on scan point 24 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.85D-06 DEPred=-9.16D-06 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 1.1731D+00 6.8585D-02 Trust test= 9.66D-01 RLast= 2.29D-02 DXMaxT set to 6.98D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02914 0.03501 0.03968 0.04121 0.05486 Eigenvalues --- 0.06190 0.10792 0.11444 0.31651 0.33002 Eigenvalues --- 0.368041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.91402408D-02 Quartic linear search produced a step of -0.03903. Iteration 1 RMS(Cart)= 0.00012947 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05115 -0.00001 -0.00002 0.00001 -0.00001 2.05114 R2 4.71135 0.00001 0.00023 0.00009 0.00032 4.71167 R3 2.05114 -0.00000 -0.00002 0.00001 -0.00001 2.05113 R4 4.71142 0.00001 0.00023 0.00008 0.00031 4.71173 R5 2.05112 -0.00000 -0.00002 0.00001 -0.00001 2.05112 R6 4.71184 0.00001 0.00024 0.00005 0.00028 4.71212 R7 3.70228 0.00002 0.00055 0.00003 0.00058 3.70286 R8 6.14161 -0.00080 0.00000 0.00000 0.00000 6.14161 A1 1.96139 0.00000 0.00014 -0.00002 0.00012 1.96151 A2 1.96124 0.00001 0.00014 -0.00002 0.00012 1.96136 A3 1.28596 -0.00000 0.00016 -0.00012 0.00004 1.28601 A4 1.96118 0.00001 0.00014 -0.00002 0.00012 1.96130 A5 1.28542 0.00000 0.00016 -0.00005 0.00011 1.28552 A6 1.28306 0.00002 0.00016 0.00010 0.00026 1.28332 A7 0.74025 -0.00000 -0.00001 -0.00001 -0.00002 0.74023 A8 0.74018 -0.00000 -0.00001 -0.00001 -0.00002 0.74015 A9 0.74015 -0.00000 -0.00001 -0.00001 -0.00002 0.74013 A10 3.14262 -0.00001 0.00000 -0.00008 -0.00008 3.14253 A11 3.14034 0.00001 0.00000 0.00008 0.00008 3.14042 D1 -2.23266 -0.00001 -0.00044 0.00007 -0.00037 -2.23303 D2 -2.09364 -0.00000 -0.00000 -0.00006 -0.00006 -2.09371 D3 2.09466 0.00000 -0.00000 -0.00001 -0.00001 2.09465 D4 -1.13226 0.00000 0.00000 0.00001 0.00001 -1.13225 D5 -2.09488 0.00000 -0.00000 0.00005 0.00005 -2.09483 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000344 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-1.754718D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0854 -DE/DX = 0.0 ! ! R2 R(1,5) 2.4931 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,5) 2.4932 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0854 -DE/DX = 0.0 ! ! R6 R(3,5) 2.4934 -DE/DX = 0.0 ! ! R7 R(4,5) 1.9592 -DE/DX = 0.0 ! ! R8 R(4,6) 3.25 -DE/DX = -0.0008 ! ! A1 A(1,4,2) 112.3796 -DE/DX = 0.0 ! ! A2 A(1,4,3) 112.3708 -DE/DX = 0.0 ! ! A3 A(1,4,6) 73.6803 -DE/DX = 0.0 ! ! A4 A(2,4,3) 112.3676 -DE/DX = 0.0 ! ! A5 A(2,4,6) 73.6489 -DE/DX = 0.0 ! ! A6 A(3,4,6) 73.514 -DE/DX = 0.0 ! ! A7 A(1,5,2) 42.4134 -DE/DX = 0.0 ! ! A8 A(1,5,3) 42.409 -DE/DX = 0.0 ! ! A9 A(2,5,3) 42.4077 -DE/DX = 0.0 ! ! A10 L(5,4,6,1,-1) 180.0586 -DE/DX = 0.0 ! ! A11 L(5,4,6,1,-2) 179.9285 -DE/DX = 0.0 ! ! D1 D(1,4,3,2) -127.9222 -DE/DX = 0.0 ! ! D2 D(1,4,6,2) -119.957 -DE/DX = 0.0 ! ! D3 D(1,4,6,3) 120.0154 -DE/DX = 0.0 ! ! D4 D(1,5,3,2) -64.8738 -DE/DX = 0.0 ! ! D5 D(2,4,6,3) -120.0277 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01760648 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000279 1.041886 -0.812113 2 1 0 0.902556 -0.520011 -0.811814 3 1 0 -0.901089 -0.520421 -0.810410 4 6 0 0.000372 0.000316 -1.117498 5 17 0 -0.000863 -0.000714 -3.076966 6 35 0 -0.001255 -0.001056 2.182501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.803781 0.000000 3 H 1.803682 1.803646 0.000000 4 C 1.085416 1.085412 1.085404 0.000000 5 Cl 2.493306 2.493341 2.493548 1.959469 0.000000 6 Br 3.171032 3.170507 3.168116 3.300000 5.259468 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 1.057142 0.973377 0.373343 2 1 0 1.056788 -0.807767 0.658214 3 1 0 1.055152 -0.163914 -1.026598 4 6 0 1.362413 0.000466 0.001348 5 17 0 3.321881 -0.000167 -0.000485 6 35 0 -1.937587 -0.000047 -0.000137 --------------------------------------------------------------------- Rotational constants (GHZ): 154.1333106 0.7146734 0.7146731 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 40.6260458655 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= 780. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.64D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gscan.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999987 -0.005083 -0.000000 0.000000 Ang= -0.58 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) = -68.1079385113 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.3687 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 780. 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 0.000001280 0.000073891 0.000143643 2 1 0.000066084 -0.000036143 0.000140545 3 1 -0.000068731 -0.000038574 0.000130138 4 6 -0.000002291 -0.000002708 0.000251742 5 17 0.000000375 -0.000001030 0.000958190 6 35 0.000003283 0.000004564 -0.001624259 ------------------------------------------------------------------- Cartesian Forces: Max 0.001624259 RMS 0.000453041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001624262 RMS 0.000369669 Search for a local minimum. Step number 1 out of a maximum of 34 on scan point 25 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02914 0.03501 0.03967 0.04121 0.05486 Eigenvalues --- 0.06192 0.10792 0.11444 0.31652 0.33003 Eigenvalues --- 0.368041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.43444553D-05 EMin= 2.91397126D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00223582 RMS(Int)= 0.00000853 Iteration 2 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000711 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000711 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05114 0.00019 0.00000 0.00051 0.00052 2.05165 R2 4.71167 -0.00015 0.00000 -0.00551 -0.00551 4.70615 R3 2.05113 0.00019 0.00000 0.00051 0.00051 2.05164 R4 4.71173 -0.00015 0.00000 -0.00554 -0.00554 4.70619 R5 2.05112 0.00020 0.00000 0.00051 0.00052 2.05163 R6 4.71212 -0.00015 0.00000 -0.00558 -0.00559 4.70654 R7 3.70286 -0.00051 0.00000 -0.01233 -0.01233 3.69053 R8 6.23610 -0.00162 0.00000 0.00000 0.00000 6.23610 A1 1.96151 -0.00007 0.00000 -0.00304 -0.00306 1.95845 A2 1.96136 -0.00013 0.00000 -0.00302 -0.00303 1.95833 A3 1.28601 -0.00012 0.00000 -0.00355 -0.00355 1.28246 A4 1.96130 -0.00013 0.00000 -0.00300 -0.00301 1.95829 A5 1.28552 -0.00012 0.00000 -0.00344 -0.00344 1.28208 A6 1.28332 -0.00012 0.00000 -0.00333 -0.00333 1.27999 A7 0.74023 0.00008 0.00000 0.00031 0.00031 0.74054 A8 0.74015 0.00006 0.00000 0.00032 0.00032 0.74047 A9 0.74013 0.00007 0.00000 0.00033 0.00033 0.74046 A10 3.14253 0.00000 0.00000 -0.00009 -0.00009 3.14244 A11 3.14042 -0.00001 0.00000 0.00005 0.00005 3.14047 D1 -2.23303 0.00031 0.00000 0.00924 0.00922 -2.22381 D2 -2.09371 -0.00004 0.00000 -0.00002 -0.00002 -2.09372 D3 2.09465 -0.00002 0.00000 0.00000 0.00000 2.09465 D4 -1.13225 -0.00004 0.00000 -0.00006 -0.00006 -1.13231 D5 -2.09483 0.00002 0.00000 0.00002 0.00002 -2.09481 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.006814 0.001800 NO RMS Displacement 0.002237 0.001200 NO Predicted change in Energy=-7.172168D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000260 1.041035 -0.811293 2 1 0 0.901844 -0.519648 -0.811070 3 1 0 -0.900432 -0.520067 -0.809746 4 6 0 0.000353 0.000284 -1.120415 5 17 0 -0.000823 -0.000641 -3.073360 6 35 0 -0.001202 -0.000963 2.179584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.802383 0.000000 3 H 1.802301 1.802277 0.000000 4 C 1.085689 1.085684 1.085677 0.000000 5 Cl 2.490389 2.490408 2.490592 1.952946 0.000000 6 Br 3.167193 3.166787 3.164519 3.300000 5.252945 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 1.055395 0.962876 0.397266 2 1 0 1.055124 -0.823472 0.637154 3 1 0 1.053578 -0.138056 -1.029701 4 6 0 1.364411 0.000368 0.001277 5 17 0 3.317356 -0.000132 -0.000460 6 35 0 -1.935589 -0.000037 -0.000130 --------------------------------------------------------------------- Rotational constants (GHZ): 154.3701226 0.7162982 0.7162980 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 40.6778964607 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= 780. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 31 RedAO= T EigKep= 1.63D-02 NBF= 31 NBsUse= 31 1.00D-06 EigRej= -1.00D+00 NBFU= 31 Initial guess from the checkpoint file: "gscan.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999921 -0.012553 0.000000 -0.000000 Ang= -1.44 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) = -68.1079454813 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.3686 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 190 NPrTT= 821 LenC2= 191 LenP2D= 780. 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 0.000000077 -0.000001840 0.000002502 2 1 0.000000107 -0.000000374 0.000000934 3 1 -0.000002197 -0.000001029 -0.000008303 4 6 -0.000001313 0.000000020 0.001525674 5 17 -0.000000075 -0.000001083 -0.000040859 6 35 0.000003402 0.000004306 -0.001479947 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525674 RMS 0.000501094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001479950 RMS 0.000302165 Search for a local minimum. Step number 2 out of a maximum of 34 on scan point 25 out of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.97D-06 DEPred=-7.17D-06 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 1.1731D+00 5.9518D-02 Trust test= 9.72D-01 RLast= 1.98D-02 DXMaxT set to 6.98D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02931 0.03609 0.03968 0.04120 0.05459 Eigenvalues --- 0.06159 0.10809 0.11456 0.31645 0.32980 Eigenvalues --- 0.367831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.93146516D-02 Quartic linear search produced a step of -0.03508. Iteration 1 RMS(Cart)= 0.00009863 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05165 -0.00001 -0.00002 0.00001 -0.00001 2.05165 R2 4.70615 0.00001 0.00019 0.00007 0.00026 4.70642 R3 2.05164 -0.00000 -0.00002 0.00001 -0.00001 2.05164 R4 4.70619 0.00001 0.00019 0.00007 0.00026 4.70645 R5 2.05163 -0.00000 -0.00002 0.00001 -0.00001 2.05163 R6 4.70654 0.00000 0.00020 0.00004 0.00024 4.70678 R7 3.69053 0.00002 0.00043 0.00002 0.00045 3.69098 R8 6.23610 -0.00148 -0.00000 0.00000 0.00000 6.23610 A1 1.95845 0.00000 0.00011 -0.00002 0.00009 1.95855 A2 1.95833 0.00000 0.00011 -0.00002 0.00009 1.95841 A3 1.28246 -0.00000 0.00012 -0.00009 0.00004 1.28249 A4 1.95829 0.00001 0.00011 -0.00002 0.00008 1.95838 A5 1.28208 0.00000 0.00012 -0.00005 0.00007 1.28215 A6 1.27999 0.00001 0.00012 0.00007 0.00019 1.28018 A7 0.74054 -0.00000 -0.00001 -0.00001 -0.00002 0.74052 A8 0.74047 -0.00000 -0.00001 -0.00001 -0.00002 0.74045 A9 0.74046 -0.00000 -0.00001 -0.00001 -0.00002 0.74044 A10 3.14244 -0.00000 0.00000 -0.00006 -0.00005 3.14239 A11 3.14047 0.00001 -0.00000 0.00006 0.00006 3.14054 D1 -2.22381 -0.00001 -0.00032 0.00006 -0.00027 -2.22407 D2 -2.09372 -0.00000 0.00000 -0.00005 -0.00005 -2.09378 D3 2.09465 -0.00000 -0.00000 -0.00002 -0.00002 2.09464 D4 -1.13231 0.00000 0.00000 0.00000 0.00001 -1.13230 D5 -2.09481 0.00000 -0.00000 0.00004 0.00004 -2.09477 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000279 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-1.102225D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0857 -DE/DX = 0.0 ! ! R2 R(1,5) 2.4904 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0857 -DE/DX = 0.0 ! ! R4 R(2,5) 2.4904 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0857 -DE/DX = 0.0 ! ! R6 R(3,5) 2.4906 -DE/DX = 0.0 ! ! R7 R(4,5) 1.9529 -DE/DX = 0.0 ! ! R8 R(4,6) 3.3 -DE/DX = -0.0015 ! ! A1 A(1,4,2) 112.2111 -DE/DX = 0.0 ! ! A2 A(1,4,3) 112.2039 -DE/DX = 0.0 ! ! A3 A(1,4,6) 73.4793 -DE/DX = 0.0 ! ! A4 A(2,4,3) 112.202 -DE/DX = 0.0 ! ! A5 A(2,4,6) 73.4578 -DE/DX = 0.0 ! ! A6 A(3,4,6) 73.3381 -DE/DX = 0.0 ! ! A7 A(1,5,2) 42.4297 -DE/DX = 0.0 ! ! A8 A(1,5,3) 42.426 -DE/DX = 0.0 ! ! A9 A(2,5,3) 42.4253 -DE/DX = 0.0 ! ! A10 L(5,4,6,1,-1) 180.0488 -DE/DX = 0.0 ! ! A11 L(5,4,6,1,-2) 179.9359 -DE/DX = 0.0 ! ! D1 D(1,4,3,2) -127.4149 -DE/DX = 0.0 ! ! D2 D(1,4,6,2) -119.9615 -DE/DX = 0.0 ! ! D3 D(1,4,6,3) 120.0148 -DE/DX = 0.0 ! ! D4 D(1,5,3,2) -64.8764 -DE/DX = 0.0 ! ! D5 D(2,4,6,3) -120.0237 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -68.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.09681 -0.09756 -0.09793 -0.09806 -0.09806 R1 1.08412 1.08320 1.08224 1.08126 1.08025 R2 2.83627 2.80779 2.78014 2.75282 2.72738 R3 1.08412 1.08320 1.08224 1.08126 1.08025 R4 2.83627 2.80779 2.78014 2.75282 2.72738 R5 1.08412 1.08320 1.08224 1.08126 1.08025 R6 2.83627 2.80779 2.78014 2.75282 2.72738 R7 2.94070 2.88258 2.82356 2.76259 2.70045 R8 2.10000 2.15000 2.20000 2.25000 2.30000 A1 112.53680 113.68214 114.81178 115.92136 117.00577 A2 112.53680 113.68214 114.81178 115.92136 117.00577 A3 106.19780 104.83545 103.38310 101.81287 100.07670 A4 112.53680 113.68214 114.81178 115.92136 117.00577 A5 106.19780 104.83545 103.38310 101.81287 100.07670 A6 106.19780 104.83545 103.38310 101.81287 100.07670 A7 37.07025 37.68416 38.29116 38.89669 39.47630 A8 37.07025 37.68416 38.29116 38.89669 39.47630 A9 37.07025 37.68416 38.29116 38.89669 39.47630 A10 180.00000 180.00000 180.00000 180.00000 180.00000 A11 180.00000 180.00000 180.00000 180.00000 180.00000 D1 128.42377 132.16726 136.30810 140.95319 146.28108 D2 -120.00000-120.00000-120.00000-120.00000-120.00000 D3 120.00000 120.00000 120.00000 120.00000 120.00000 D4 -63.65376 -63.78281 -63.91298 -64.04541 -64.17460 D5 -120.00000-120.00000-120.00000-120.00000-120.00000 6 7 8 9 10 Eigenvalues -- -0.09804 -0.09808 -0.09828 -0.09870 -0.09940 R1 1.07926 1.07833 1.07757 1.07713 1.07715 R2 2.70102 2.67567 2.65102 2.62597 2.60392 R3 1.07926 1.07833 1.07757 1.07713 1.07715 R4 2.70102 2.67567 2.65102 2.62597 2.60392 R5 1.07926 1.07833 1.07757 1.07713 1.07715 R6 2.70102 2.67567 2.65102 2.62597 2.60392 R7 2.63399 2.56379 2.48900 2.40921 2.33247 R8 2.35000 2.40000 2.45000 2.50000 2.55000 A1 118.01918 118.92650 119.62886 119.98258 119.87313 A2 118.01918 118.92650 119.62886 119.98258 119.87313 A3 98.16182 95.98592 93.50934 90.75915 87.95030 A4 118.01918 118.92650 119.62886 119.98258 119.87313 A5 98.16182 95.98592 93.50934 90.75915 87.95030 A6 98.16182 95.98592 93.50934 90.75915 87.95030 A7 40.06297 40.62202 41.14040 41.61132 41.95667 A8 40.06297 40.62202 41.14040 41.61132 41.95667 A9 40.06297 40.62202 41.14040 41.61132 41.95667 A10 180.00000 180.00000 180.00000 180.00000 180.00000 A11 180.00000 180.00000 180.00000 180.00000 180.00000 D1 152.37034 159.52265 167.89611 177.37076-172.91021 D2 -120.00000-120.00000-120.00000-120.00000-120.00000 D3 120.00000 120.00000 120.00000 120.00000 120.00000 D4 -64.30782 -64.43708 -64.55898 -64.67143 -64.75495 D5 -120.00000-120.00000-120.00000-120.00000-120.00000 11 12 13 14 15 Eigenvalues -- -0.10032 -0.10140 -0.10252 -0.10361 -0.10461 R1 1.07759 1.07829 1.07914 1.07999 1.08081 R2 2.58464 2.56905 2.55486 2.54456 2.53539 R3 1.07759 1.07829 1.07914 1.07999 1.08081 R4 2.58464 2.56905 2.55486 2.54456 2.53539 R5 1.07759 1.07829 1.07914 1.07999 1.08081 R6 2.58464 2.56905 2.55486 2.54456 2.53539 R7 2.26297 2.20486 2.15650 2.11843 2.08702 R8 2.60000 2.65000 2.70000 2.75000 2.80000 A1 119.34085 118.55446 117.70171 116.85605 116.08552 A2 119.34085 118.55446 117.70171 116.85605 116.08552 A3 85.31755 83.04310 81.19690 79.66812 78.43502 A4 119.34085 118.55446 117.70171 116.85605 116.08552 A5 85.31755 83.04310 81.19690 79.66812 78.43502 A6 85.31755 83.04310 81.19690 79.66812 78.43502 A7 42.18299 42.30039 42.38308 42.39797 42.40697 A8 42.18299 42.30039 42.38308 42.39797 42.40697 A9 42.18299 42.30039 42.38308 42.39797 42.40697 A10 180.00000 180.00000 180.00000 180.00000 180.00000 A11 180.00000 180.00000 180.00000 180.00000 180.00000 D1 -163.90428-156.30340-150.30785-145.48595-141.70191 D2 -120.00000-120.00000-120.00000-120.00000-120.00000 D3 120.00000 120.00000 120.00000 120.00000 120.00000 D4 -64.81016 -64.83896 -64.85930 -64.86297 -64.86519 D5 -120.00000-120.00000-120.00000-120.00000-120.00000 16 17 18 19 20 Eigenvalues -- -0.10549 -0.10624 -0.10685 -0.10733 -0.10768 R1 1.08157 1.08226 1.08291 1.08348 1.08404 R2 2.52819 2.52171 2.51607 2.51142 2.50710 R3 1.08157 1.08226 1.08287 1.08344 1.08393 R4 2.52812 2.52148 2.51657 2.51143 2.50708 R5 1.08157 1.08225 1.08285 1.08341 1.08385 R6 2.52820 2.52177 2.51700 2.51155 2.50716 R7 2.06161 2.04052 2.02303 2.00783 1.99507 R8 2.85000 2.90000 2.95000 3.00000 3.05000 A1 115.38957 114.79624 114.26082 113.79102 113.36308 A2 115.39209 114.79830 114.26380 113.81603 113.43523 A3 77.41422 76.59919 75.90436 75.36187 74.92540 A4 115.39193 114.79872 114.26386 113.82763 113.47463 A5 77.41524 76.59776 75.89965 75.33934 74.87439 A6 77.41794 76.59723 75.88275 75.27347 74.74825 A7 42.39587 42.39335 42.37897 42.37040 42.36020 A8 42.39561 42.39114 42.37545 42.37503 42.37610 A9 42.39635 42.39332 42.37023 42.37708 42.38411 A10 179.99988 180.00500 179.97495 180.03213 180.07075 A11 180.00500 180.01145 180.00788 179.96628 179.93036 D1 -138.64941-136.25273-134.23150-132.60699-131.25850 D2 -119.99904-119.99798-119.99217-119.95352-119.88307 D3 120.00076 120.00048 120.00286 120.01157 120.02403 D4 -64.86229 -64.86339 -64.86682 -64.84831 -64.82595 D5 -120.00020-120.00154-120.00498-120.03491-120.09290 21 22 23 24 25 Eigenvalues -- -0.10792 -0.10805 -0.10809 -0.10805 -0.10795 R1 1.08443 1.08478 1.08512 1.08542 1.08569 R2 2.50282 2.49928 2.49609 2.49314 2.49039 R3 1.08439 1.08478 1.08511 1.08542 1.08568 R4 2.50288 2.49937 2.49615 2.49318 2.49041 R5 1.08435 1.08476 1.08510 1.08541 1.08568 R6 2.50314 2.49964 2.49641 2.49340 2.49059 R7 1.98356 1.97429 1.96623 1.95916 1.95295 R8 3.10000 3.15000 3.20000 3.25000 3.30000 A1 113.06549 112.80945 112.57859 112.37956 112.21109 A2 113.08255 112.80329 112.56878 112.37079 112.20387 A3 74.51941 74.19557 73.91753 73.68028 73.47927 A4 113.08800 112.79974 112.56413 112.36757 112.20199 A5 74.46610 74.14423 73.87543 73.64891 73.45785 A6 74.31899 73.99570 73.72997 73.51399 73.33806 A7 42.37666 42.38862 42.39989 42.41342 42.42972 A8 42.37785 42.38428 42.39486 42.40899 42.42605 A9 42.37801 42.38243 42.39295 42.40770 42.42529 A10 180.07434 180.07297 180.06735 180.05861 180.04876 A11 179.92379 179.92279 179.92372 179.92846 179.93585 D1 -130.13823-129.26513-128.53260-127.92222-127.41485 D2 -119.92913-119.94895-119.95374-119.95698-119.96155 D3 120.01939 120.01486 120.01521 120.01536 120.01478 D4 -64.85595 -64.86800 -64.87177 -64.87384 -64.87643 D5 -120.05147-120.03619-120.03105-120.02766-120.02367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000260 1.041035 -0.811293 2 1 0 0.901844 -0.519648 -0.811070 3 1 0 -0.900432 -0.520067 -0.809746 4 6 0 0.000353 0.000284 -1.120415 5 17 0 -0.000823 -0.000641 -3.073360 6 35 0 -0.001202 -0.000963 2.179584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.802383 0.000000 3 H 1.802301 1.802277 0.000000 4 C 1.085689 1.085684 1.085677 0.000000 5 Cl 2.490389 2.490408 2.490592 1.952946 0.000000 6 Br 3.167193 3.166787 3.164519 3.300000 5.252945 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 1.055395 0.962876 0.397266 2 1 0 1.055124 -0.823472 0.637154 3 1 0 1.053578 -0.138056 -1.029701 4 6 0 1.364411 0.000368 0.001277 5 17 0 3.317356 -0.000132 -0.000460 6 35 0 -1.935589 -0.000037 -0.000130 --------------------------------------------------------------------- Rotational constants (GHZ): 154.3701226 0.7162982 0.7162980 ********************************************************************** 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 -- -10.09771 -0.67631 -0.53666 -0.44087 -0.30050 Alpha occ. eigenvalues -- -0.30047 -0.24518 -0.16153 -0.16152 -0.02288 Alpha occ. eigenvalues -- -0.01956 -0.01956 Alpha virt. eigenvalues -- 0.13943 0.27949 0.33156 0.33157 0.41281 Alpha virt. eigenvalues -- 0.41282 0.50704 0.75584 0.75586 0.80382 Alpha virt. eigenvalues -- 0.86184 0.86184 0.86519 1.06852 1.19072 Alpha virt. eigenvalues -- 1.25095 1.25101 6.97644 17.39265 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.451026 -0.016454 -0.016439 0.349093 -0.038428 0.004860 2 H -0.016454 0.450976 -0.016437 0.349092 -0.038425 0.004867 3 H -0.016439 -0.016437 0.450703 0.349087 -0.038404 0.004909 4 C 0.349093 0.349092 0.349087 5.411973 0.149027 0.034238 5 Cl -0.038428 -0.038425 -0.038404 0.149027 7.237668 0.001234 6 Br 0.004860 0.004867 0.004909 0.034238 0.001234 7.834012 Mulliken charges: 1 1 H 0.266343 2 H 0.266381 3 H 0.266581 4 C -0.642510 5 Cl -0.272673 6 Br -0.884121 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 C 0.156794 5 Cl -0.272673 6 Br -0.884121 Electronic spatial extent (au): = 541.8329 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7451 Y= 0.0008 Z= 0.0028 Tot= 3.7451 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.3240 YY= -37.6007 ZZ= -37.6006 XY= 0.0013 XZ= 0.0046 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1489 YY= 11.5744 ZZ= 11.5745 XY= 0.0013 XZ= 0.0046 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -79.2024 YYY= 0.3928 ZZZ= -0.9316 XYY= -15.3512 XXY= 0.0022 XXZ= 0.0078 XZZ= -15.3535 YZZ= -0.3937 YYZ= 0.9287 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1596.3880 YYYY= -54.5302 ZZZZ= -54.5357 XXXY= 0.0025 XXXZ= 0.0094 YYYX= 0.4213 YYYZ= 0.0018 ZZZX= -0.9816 ZZZY= -0.0022 XXYY= -237.6448 XXZZ= -237.6497 YYZZ= -18.1744 XXYZ= -0.0003 YYXZ= 0.9925 ZZXY= -0.4183 N-N= 4.067789646073D+01 E-N=-2.342551142983D+02 KE= 4.976637370006D+01 1\1\GINC-COMPUTE-0-18\Scan\RB3LYP\LANL2DZ\C1H3Br1Cl1(1-)\KATHY\29-Aug- 2020\0\\# opt=modredundant b3lyp/lanl2dz geom=connectivity\\Title Card Required\\-1,1\H,0.0002598786,1.0410351146,-0.811292848\H,0.901844118 9,-0.5196475817,-0.8110701686\H,-0.9004323115,-0.5200671377,-0.8097461 077\C,0.0003529201,0.0002836292,-1.1204150697\Cl,-0.0008228437,-0.0006 406652,-3.0733604381\Br,-0.0012016889,-0.000963258,2.1795843285\\Versi on=ES64L-G16RevA.03\State=1-A\HF=-68.0968078,-68.0975633,-68.0979348,- 68.0980621,-68.0980618,-68.0980358,-68.0980777,-68.0982754,-68.0987033 ,-68.0993966,-68.1003233,-68.1013966,-68.102518,-68.103607,-68.1046094 ,-68.1054926,-68.1062425,-68.1068545,-68.1073325,-68.1076842,-68.10792 08,-68.1080532,-68.108094,-68.1080545,-68.1079455\RMSD=2.400e-09,1.414 e-09,2.242e-09,2.706e-09,1.137e-09,3.665e-09,4.778e-09,5.484e-09,1.916 e-09,3.543e-09,6.236e-09,3.866e-09,2.597e-09,1.830e-09,1.657e-09,9.849 e-09,3.005e-09,2.350e-09,2.172e-09,7.256e-09,6.038e-09,4.777e-09,3.806 e-09,3.046e-09,2.449e-09\PG=C01 [X(C1H3Br1Cl1)]\\@ SUCCESS IS NEVER CERTAIN, FAILURE IS NEVER FINAL. Job cpu time: 0 days 0 hours 7 minutes 34.0 seconds. Elapsed time: 0 days 0 hours 7 minutes 24.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 29 19:07:35 2020.