Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/306650/Gau-24523.inp" -scrdir="/scratch/webmo-13362/306650/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 24524. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 2-Nov-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-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; --------- CH3Cl C3v --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C Cl 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.38341 B2 1.0964 B3 1.0964 B4 1.0964 A1 109.6184 A2 109.61841 A3 109.61841 D1 120.00001 D2 -120.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3834 estimate D2E/DX2 ! ! R2 R(1,3) 1.0964 estimate D2E/DX2 ! ! R3 R(1,4) 1.0964 estimate D2E/DX2 ! ! R4 R(1,5) 1.0964 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.6184 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.6184 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.6184 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.3236 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.3236 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.3236 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.1799 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 120.1799 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -120.1799 estimate D2E/DX2 ! ! D4 D(3,1,5,4) 119.6403 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.383405 3 1 0 1.032754 0.000000 -0.368121 4 1 0 -0.516377 -0.894391 -0.368121 5 1 0 -0.516377 0.894391 -0.368121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.383405 0.000000 3 H 1.096400 2.033328 0.000000 4 H 1.096400 2.033328 1.788782 0.000000 5 H 1.096400 2.033328 1.788782 1.788782 0.000000 Stoichiometry CH3Cl Framework group C3V[C3(CCl),3SGV(H)] Deg. of freedom 3 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 6 0 0.000000 0.000000 -0.862059 2 17 0 0.000000 0.000000 0.521346 3 1 0 0.000000 1.032754 -1.230180 4 1 0 0.894391 -0.516377 -1.230180 5 1 0 -0.894391 -0.516377 -1.230180 --------------------------------------------------------------------- Rotational constants (GHZ): 156.7173311 20.8292080 20.8292080 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 29 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 40 basis functions, 92 primitive gaussians, 40 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 61.8648515807 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 1.13D-02 NBF= 29 11 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 29 11 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1223582. 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) = -499.967917065 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0010 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.52411 -10.21597 -9.45557 -7.21871 -7.20794 Alpha occ. eigenvalues -- -7.20794 -0.98424 -0.63780 -0.49992 -0.49992 Alpha occ. eigenvalues -- -0.45761 -0.26847 -0.26847 Alpha virt. eigenvalues -- 0.09370 0.12580 0.12580 0.19001 0.34647 Alpha virt. eigenvalues -- 0.43374 0.45694 0.45694 0.56533 0.56533 Alpha virt. eigenvalues -- 0.69552 0.74186 0.74186 0.87107 0.87107 Alpha virt. eigenvalues -- 0.91382 0.99682 0.99682 1.21980 1.42948 Alpha virt. eigenvalues -- 1.88651 1.88651 2.22086 2.22086 2.50875 Alpha virt. eigenvalues -- 4.22518 4.31200 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.203753 0.144495 0.396377 0.396377 0.396377 2 Cl 0.144495 17.153420 -0.108976 -0.108976 -0.108976 3 H 0.396377 -0.108976 0.619205 -0.038031 -0.038031 4 H 0.396377 -0.108976 -0.038031 0.619205 -0.038031 5 H 0.396377 -0.108976 -0.038031 -0.038031 0.619205 Mulliken charges: 1 1 C -0.537380 2 Cl 0.029013 3 H 0.169455 4 H 0.169455 5 H 0.169455 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029013 2 Cl 0.029013 Electronic spatial extent (au): = 103.3828 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.1716 Tot= 1.1716 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.2386 YY= -19.2386 ZZ= -19.7897 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1837 YY= 0.1837 ZZ= -0.3674 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.6386 ZZZ= 4.2054 XYY= 0.0000 XXY= -0.6386 XXZ= -0.3342 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3342 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.6981 YYYY= -26.6981 ZZZZ= -84.4980 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.5718 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.8994 XXZZ= -19.0009 YYZZ= -19.0009 XXYZ= 0.5718 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.186485158071D+01 E-N=-1.310149249422D+03 KE= 4.994584975851D+02 Symmetry A' KE= 4.515189789258D+02 Symmetry A" KE= 4.793951865930D+01 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 6 0.000000000 0.000000000 -0.437273868 2 17 0.000000000 0.000000000 0.510884706 3 1 -0.001471667 0.000000000 -0.024536946 4 1 0.000735833 0.001274501 -0.024536946 5 1 0.000735834 -0.001274501 -0.024536946 ------------------------------------------------------------------- Cartesian Forces: Max 0.510884706 RMS 0.173977834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.510884706 RMS 0.136965814 Search for a local minimum. Step number 1 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 1.33068 R2 0.00000 0.34083 R3 0.00000 0.00000 0.34083 R4 0.00000 0.00000 0.00000 0.34083 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.05087 0.05737 0.08614 0.16000 0.16000 Eigenvalues --- 0.34083 0.34083 0.34083 1.33068 RFO step: Lambda=-1.78956610D-01 EMin= 5.08684955D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.847 Iteration 1 RMS(Cart)= 0.06309245 RMS(Int)= 0.02319286 Iteration 2 RMS(Cart)= 0.02084957 RMS(Int)= 0.00099279 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00099279 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099279 ClnCor: largest displacement from symmetrization is 2.70D-02 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61426 0.51088 0.00000 0.28665 0.28662 2.90087 R2 2.07190 0.00685 0.00000 0.01117 0.01001 2.08191 R3 2.07190 0.00685 0.00000 0.01117 0.01001 2.08191 R4 2.07190 0.00685 0.00000 0.01117 0.01001 2.08191 A1 1.91320 0.00542 0.00000 0.02375 0.02846 1.94166 A2 1.91320 0.00849 0.00000 0.03102 0.02846 1.94166 A3 1.91320 0.01657 0.00000 0.04558 0.02846 1.94166 A4 1.90806 -0.00226 0.00000 -0.01805 -0.02945 1.87861 A5 1.90806 -0.01335 0.00000 -0.04020 -0.02945 1.87861 A6 1.90806 -0.01503 0.00000 -0.04265 -0.02945 1.87861 D1 -2.09753 -0.01046 0.00000 -0.03701 -0.03383 -2.13136 D2 2.09753 0.00857 0.00000 0.03228 0.03383 2.13136 D3 -2.09753 -0.01130 0.00000 -0.03969 -0.03383 -2.13136 D4 2.08812 -0.01987 0.00000 -0.07196 -0.06766 2.02046 Item Value Threshold Converged? Maximum Force 0.510885 0.000450 NO RMS Force 0.136966 0.000300 NO Maximum Displacement 0.271143 0.001800 NO RMS Displacement 0.080502 0.001200 NO Predicted change in Energy=-9.565450D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.008189 2 17 0 0.000000 0.000000 1.526888 3 1 0 1.026799 0.000000 -0.407472 4 1 0 -0.513399 -0.889234 -0.407472 5 1 0 -0.513400 0.889234 -0.407472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.535077 0.000000 3 H 1.101700 2.189992 0.000000 4 H 1.101700 2.189992 1.778468 0.000000 5 H 1.101700 2.189992 1.778468 1.778468 0.000000 Stoichiometry CH3Cl Framework group C3V[C3(CCl),3SGV(H)] Deg. of freedom 3 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 6 0 0.000000 0.000000 -0.957633 2 17 0 0.000000 0.000000 0.577444 3 1 0 0.000000 1.026799 -1.356916 4 1 0 0.889234 -0.513399 -1.356916 5 1 0 -0.889234 -0.513399 -1.356916 --------------------------------------------------------------------- Rotational constants (GHZ): 158.5404417 17.1882602 17.1882602 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 29 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 40 basis functions, 92 primitive gaussians, 40 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 57.0236990147 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 1.60D-02 NBF= 29 11 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 29 11 Initial guess from the checkpoint file: "/scratch/webmo-13362/306650/Gau-24524.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) (A1) (E) (E) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=1223582. 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) = -500.068233426 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0026 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 6 0.000000000 0.000000000 -0.185217290 2 17 0.000000000 0.000000000 0.204163129 3 1 -0.004206728 0.000000000 -0.006315280 4 1 0.002103364 0.003643133 -0.006315280 5 1 0.002103364 -0.003643133 -0.006315280 ------------------------------------------------------------------- Cartesian Forces: Max 0.204163129 RMS 0.071255767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.204163129 RMS 0.054671251 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.00D-01 DEPred=-9.57D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 5.0454D-01 9.2706D-01 Trust test= 1.05D+00 RLast= 3.09D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 1.04523 R2 0.01679 0.34152 R3 0.01679 0.00069 0.34152 R4 0.01679 0.00069 0.00069 0.34152 A1 -0.00360 0.00020 0.00020 0.00020 0.15995 A2 0.00339 0.00039 0.00039 0.00039 0.00004 A3 0.02190 0.00090 0.00090 0.00090 0.00025 A4 0.01209 0.00003 0.00003 0.00003 0.00015 A5 -0.01341 -0.00068 -0.00068 -0.00068 -0.00015 A6 -0.01716 -0.00078 -0.00078 -0.00078 -0.00020 D1 -0.02378 -0.00066 -0.00066 -0.00066 -0.00028 D2 0.01986 0.00055 0.00055 0.00055 0.00023 D3 -0.02615 -0.00073 -0.00073 -0.00073 -0.00031 D4 -0.04601 -0.00128 -0.00128 -0.00128 -0.00054 A2 A3 A4 A5 A6 A2 0.16017 A3 0.00051 0.16118 A4 0.00012 0.00004 0.15982 A5 -0.00036 -0.00089 -0.00008 0.16065 A6 -0.00043 -0.00102 -0.00007 0.00076 0.16088 D1 -0.00044 -0.00087 0.00009 0.00069 0.00078 D2 0.00037 0.00073 -0.00008 -0.00057 -0.00065 D3 -0.00049 -0.00096 0.00010 0.00076 0.00085 D4 -0.00086 -0.00169 0.00018 0.00133 0.00150 D1 D2 D3 D4 D1 0.00286 D2 -0.00047 0.00269 D3 0.00061 -0.00051 0.00297 D4 0.00108 -0.00091 0.00119 0.00440 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.592 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07518511 RMS(Int)= 0.09984988 Iteration 2 RMS(Cart)= 0.04800075 RMS(Int)= 0.04644969 Iteration 3 RMS(Cart)= 0.04140859 RMS(Int)= 0.00373556 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00373556 ClnCor: largest displacement from symmetrization is 5.68D-03 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90087 0.20416 0.57324 0.00000 0.57324 3.47411 R2 2.08191 -0.00163 0.02003 0.00000 0.02023 2.10214 R3 2.08191 -0.00163 0.02003 0.00000 0.02023 2.10214 R4 2.08191 -0.00163 0.02003 0.00000 0.02023 2.10214 A1 1.94166 0.00182 0.05692 0.00000 0.05900 2.00066 A2 1.94166 0.00281 0.05692 0.00000 0.05900 2.00066 A3 1.94166 0.00540 0.05692 0.00000 0.05900 2.00066 A4 1.87861 -0.00102 -0.05890 0.00000 -0.06598 1.81263 A5 1.87861 -0.00454 -0.05890 0.00000 -0.06598 1.81263 A6 1.87861 -0.00511 -0.05890 0.00000 -0.06598 1.81263 D1 -2.13136 -0.00332 -0.06766 0.00000 -0.06466 -2.19602 D2 2.13136 0.00260 0.06766 0.00000 0.06466 2.19602 D3 -2.13136 -0.00346 -0.06766 0.00000 -0.06466 -2.19602 D4 2.02046 -0.00607 -0.13531 0.00000 -0.12932 1.89114 Item Value Threshold Converged? Maximum Force 0.204163 0.000450 NO RMS Force 0.054671 0.000300 NO Maximum Displacement 0.530182 0.001800 NO RMS Displacement 0.161867 0.001200 NO Predicted change in Energy=-6.243891D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.030972 2 17 0 0.000000 0.000000 1.807448 3 1 0 1.011200 0.000000 -0.494565 4 1 0 -0.505600 -0.875725 -0.494565 5 1 0 -0.505600 0.875725 -0.494565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.838420 0.000000 3 H 1.112404 2.514317 0.000000 4 H 1.112404 2.514317 1.751450 0.000000 5 H 1.112404 2.514317 1.751450 1.751450 0.000000 Stoichiometry CH3Cl Framework group C3V[C3(CCl),3SGV(H)] Deg. of freedom 3 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 6 0 0.000000 0.000000 -1.148552 2 17 0 0.000000 0.000000 0.689868 3 1 0 0.000000 1.011200 -1.612145 4 1 0 0.875725 -0.505600 -1.612145 5 1 0 -0.875725 -0.505600 -1.612145 --------------------------------------------------------------------- Rotational constants (GHZ): 163.4695289 12.2431992 12.2431992 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 29 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 40 basis functions, 92 primitive gaussians, 40 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 49.5628954982 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 2.30D-02 NBF= 29 11 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 29 11 Initial guess from the checkpoint file: "/scratch/webmo-13362/306650/Gau-24524.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) (A1) (E) (E) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=1223582. 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) = -500.101411483 A.U. after 13 cycles NFock= 13 Conv=0.10D-08 -V/T= 2.0040 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 6 0.000000000 0.000000000 -0.031039541 2 17 0.000000000 0.000000000 -0.027484899 3 1 -0.003833203 0.000000000 0.019508147 4 1 0.001916601 0.003319652 0.019508147 5 1 0.001916602 -0.003319651 0.019508147 ------------------------------------------------------------------- Cartesian Forces: Max 0.031039541 RMS 0.013915594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027484899 RMS 0.011846556 Search for a local minimum. Step number 3 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.39023 R2 0.00437 0.34142 R3 0.00437 0.00059 0.34142 R4 0.00437 0.00059 0.00059 0.34142 A1 -0.00602 0.00029 0.00029 0.00029 0.16008 A2 -0.00073 0.00051 0.00051 0.00051 0.00022 A3 0.01288 0.00110 0.00110 0.00110 0.00058 A4 0.01048 -0.00013 -0.00013 -0.00013 0.00001 A5 -0.00770 -0.00091 -0.00091 -0.00091 -0.00047 A6 -0.01085 -0.00105 -0.00105 -0.00105 -0.00055 D1 -0.01694 -0.00074 -0.00074 -0.00074 -0.00045 D2 0.01249 0.00054 0.00054 0.00054 0.00033 D3 -0.01689 -0.00073 -0.00073 -0.00073 -0.00045 D4 -0.02938 -0.00128 -0.00128 -0.00128 -0.00078 A2 A3 A4 A5 A6 A2 0.16043 A3 0.00098 0.16202 A4 -0.00009 -0.00033 0.15994 A5 -0.00082 -0.00172 0.00026 0.16146 A6 -0.00095 -0.00196 0.00032 0.00167 0.16190 D1 -0.00069 -0.00131 0.00030 0.00113 0.00127 D2 0.00051 0.00097 -0.00022 -0.00083 -0.00094 D3 -0.00069 -0.00131 0.00030 0.00112 0.00127 D4 -0.00120 -0.00228 0.00052 0.00196 0.00220 D1 D2 D3 D4 D1 0.00308 D2 -0.00058 0.00273 D3 0.00078 -0.00058 0.00308 D4 0.00136 -0.00101 0.00136 0.00466 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04795 0.06856 0.08188 0.16000 0.16208 Eigenvalues --- 0.34083 0.34083 0.34143 0.39585 RFO step: Lambda=-9.02812270D-03 EMin= 4.79545424D-02 Quartic linear search produced a step of -0.28401. Iteration 1 RMS(Cart)= 0.07560310 RMS(Int)= 0.00708539 Iteration 2 RMS(Cart)= 0.00487791 RMS(Int)= 0.00517698 Iteration 3 RMS(Cart)= 0.00000901 RMS(Int)= 0.00517697 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00517697 ClnCor: largest displacement from symmetrization is 1.60D-02 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47411 -0.02748 -0.16280 0.05319 -0.10962 3.36449 R2 2.10214 -0.01161 -0.00575 -0.02638 -0.03300 2.06914 R3 2.10214 -0.01161 -0.00575 -0.02638 -0.03300 2.06914 R4 2.10214 -0.01161 -0.00575 -0.02638 -0.03300 2.06914 A1 2.00066 -0.00449 -0.01676 -0.08235 -0.09309 1.90757 A2 2.00066 -0.00674 -0.01676 -0.07521 -0.09309 1.90757 A3 2.00066 -0.01249 -0.01676 -0.06701 -0.09309 1.90757 A4 1.81263 0.00372 0.01874 0.09917 0.10106 1.91369 A5 1.81263 0.01134 0.01874 0.08201 0.10106 1.91369 A6 1.81263 0.01271 0.01874 0.08169 0.10106 1.91369 D1 -2.19602 0.00722 0.01836 0.07865 0.10539 -2.09063 D2 2.19602 -0.00521 -0.01836 -0.08620 -0.10539 2.09063 D3 -2.19602 0.00705 0.01836 0.07736 0.10539 -2.09063 D4 1.89114 0.01226 0.03673 0.16356 0.21078 2.10192 Item Value Threshold Converged? Maximum Force 0.027485 0.000450 NO RMS Force 0.011847 0.000300 NO Maximum Displacement 0.198771 0.001800 NO RMS Displacement 0.077777 0.001200 NO Predicted change in Energy=-4.162629D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.078151 2 17 0 0.000000 0.000000 1.702263 3 1 0 1.033436 0.000000 -0.439968 4 1 0 -0.516718 -0.894982 -0.439968 5 1 0 -0.516718 0.894982 -0.439968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.780414 0.000000 3 H 1.094944 2.378476 0.000000 4 H 1.094944 2.378476 1.789964 0.000000 5 H 1.094944 2.378476 1.789964 1.789964 0.000000 Stoichiometry CH3Cl Framework group C3V[C3(CCl),3SGV(H)] Deg. of freedom 3 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 6 0 0.000000 0.000000 -1.122369 2 17 0 0.000000 0.000000 0.658045 3 1 0 0.000000 1.033436 -1.484186 4 1 0 0.894982 -0.516718 -1.484186 5 1 0 -0.894982 -0.516718 -1.484186 --------------------------------------------------------------------- Rotational constants (GHZ): 156.5105673 13.2916318 13.2916318 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 29 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 40 basis functions, 92 primitive gaussians, 40 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 51.2495227174 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 2.14D-02 NBF= 29 11 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 29 11 Initial guess from the checkpoint file: "/scratch/webmo-13362/306650/Gau-24524.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) (A1) (E) (E) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=1223582. 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) = -500.108302269 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0036 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 6 0.000000000 0.000000000 -0.012399795 2 17 0.000000000 0.000000000 0.007571296 3 1 -0.002224915 0.000000000 0.001609500 4 1 0.001112457 0.001926833 0.001609500 5 1 0.001112458 -0.001926833 0.001609500 ------------------------------------------------------------------- Cartesian Forces: Max 0.012399795 RMS 0.003947165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007571296 RMS 0.002386399 Search for a local minimum. Step number 4 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -6.89D-03 DEPred=-4.16D-03 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-01 DXNew= 8.4853D-01 1.1606D+00 Trust test= 1.66D+00 RLast= 3.87D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.31430 R2 -0.00790 0.33852 R3 -0.00790 -0.00231 0.33852 R4 -0.00790 -0.00231 -0.00231 0.33852 A1 -0.02749 -0.00825 -0.00825 -0.00825 0.14638 A2 -0.02145 -0.00695 -0.00695 -0.00695 -0.01307 A3 -0.00596 -0.00364 -0.00364 -0.00364 -0.01165 A4 0.03366 0.00945 0.00945 0.00945 0.01486 A5 0.01306 0.00509 0.00509 0.00509 0.01301 A6 0.00942 0.00429 0.00429 0.00429 0.01266 D1 -0.01887 -0.00396 -0.00396 -0.00396 -0.00152 D2 0.01361 0.00275 0.00275 0.00275 0.00097 D3 -0.01859 -0.00380 -0.00380 -0.00380 -0.00142 D4 -0.03221 -0.00655 -0.00655 -0.00655 -0.00239 A2 A3 A4 A5 A6 A2 0.14783 A3 -0.00991 0.15453 A4 0.01443 0.01332 0.14388 A5 0.01145 0.00748 -0.01468 0.15055 A6 0.01090 0.00641 -0.01441 -0.00849 0.15260 D1 -0.00258 -0.00530 0.00111 0.00470 0.00535 D2 0.00173 0.00368 -0.00066 -0.00324 -0.00370 D3 -0.00245 -0.00509 0.00101 0.00450 0.00513 D4 -0.00418 -0.00877 0.00167 0.00774 0.00883 D1 D2 D3 D4 D1 0.00569 D2 -0.00243 0.00404 D3 0.00330 -0.00236 0.00550 D4 0.00573 -0.00410 0.00556 0.01196 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05143 0.05841 0.08704 0.16000 0.16368 Eigenvalues --- 0.30764 0.34083 0.34083 0.34116 RFO step: Lambda=-2.67620531D-04 EMin= 5.14278326D-02 Quartic linear search produced a step of -0.00910. Iteration 1 RMS(Cart)= 0.00479867 RMS(Int)= 0.00004880 Iteration 2 RMS(Cart)= 0.00003090 RMS(Int)= 0.00003503 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003503 ClnCor: largest displacement from symmetrization is 1.81D-04 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36449 0.00757 0.00100 0.02311 0.02411 3.38860 R2 2.06914 -0.00263 0.00030 -0.00774 -0.00743 2.06171 R3 2.06914 -0.00263 0.00030 -0.00774 -0.00743 2.06171 R4 2.06914 -0.00263 0.00030 -0.00774 -0.00743 2.06171 A1 1.90757 -0.00018 0.00085 -0.00631 -0.00551 1.90206 A2 1.90757 -0.00028 0.00085 -0.00638 -0.00551 1.90206 A3 1.90757 -0.00055 0.00085 -0.00646 -0.00551 1.90206 A4 1.91369 0.00007 -0.00092 0.00622 0.00544 1.91913 A5 1.91369 0.00044 -0.00092 0.00640 0.00544 1.91913 A6 1.91369 0.00049 -0.00092 0.00641 0.00544 1.91913 D1 -2.09063 0.00035 -0.00096 0.00785 0.00682 -2.08381 D2 2.09063 -0.00029 0.00096 -0.00778 -0.00682 2.08381 D3 -2.09063 0.00038 -0.00096 0.00786 0.00682 -2.08381 D4 2.10192 0.00066 -0.00192 0.01565 0.01364 2.11556 Item Value Threshold Converged? Maximum Force 0.007571 0.000450 NO RMS Force 0.002386 0.000300 NO Maximum Displacement 0.012785 0.001800 NO RMS Displacement 0.004814 0.001200 NO Predicted change in Energy=-1.342218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.084916 2 17 0 0.000000 0.000000 1.708254 3 1 0 1.031697 0.000000 -0.439752 4 1 0 -0.515849 -0.893476 -0.439752 5 1 0 -0.515849 0.893476 -0.439752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.793170 0.000000 3 H 1.091012 2.382925 0.000000 4 H 1.091012 2.382925 1.786952 0.000000 5 H 1.091012 2.382925 1.786952 1.786952 0.000000 Stoichiometry CH3Cl Framework group C3V[C3(CCl),3SGV(H)] Deg. of freedom 3 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 6 0 0.000000 0.000000 -1.131515 2 17 0 0.000000 0.000000 0.661655 3 1 0 0.000000 1.031697 -1.486351 4 1 0 0.893476 -0.515849 -1.486351 5 1 0 -0.893476 -0.515849 -1.486351 --------------------------------------------------------------------- Rotational constants (GHZ): 157.0385604 13.1443740 13.1443740 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 29 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 40 basis functions, 92 primitive gaussians, 40 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 51.0455164849 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 2.14D-02 NBF= 29 11 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 29 11 Initial guess from the checkpoint file: "/scratch/webmo-13362/306650/Gau-24524.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) (A1) (E) (E) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=1223582. 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) = -500.108486310 A.U. after 8 cycles NFock= 8 Conv=0.76D-09 -V/T= 2.0037 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 6 0.000000000 0.000000000 -0.005166001 2 17 0.000000000 0.000000000 0.002978420 3 1 -0.000044218 0.000000000 0.000729194 4 1 0.000022109 0.000038294 0.000729194 5 1 0.000022109 -0.000038294 0.000729194 ------------------------------------------------------------------- Cartesian Forces: Max 0.005166001 RMS 0.001573946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002978420 RMS 0.000857372 Search for a local minimum. Step number 5 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.84D-04 DEPred=-1.34D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-02 DXNew= 1.4270D+00 1.0617D-01 Trust test= 1.37D+00 RLast= 3.54D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.22746 R2 0.00353 0.34731 R3 0.00353 0.00647 0.34731 R4 0.00353 0.00647 0.00647 0.34731 A1 0.00115 -0.01384 -0.01384 -0.01384 0.14084 A2 0.00545 -0.01262 -0.01262 -0.01262 -0.01836 A3 0.01644 -0.00949 -0.00949 -0.00949 -0.01634 A4 0.00312 0.01511 0.01511 0.01511 0.02092 A5 -0.01139 0.01090 0.01090 0.01090 0.01824 A6 -0.01402 0.01018 0.01018 0.01018 0.01776 D1 -0.01367 -0.00370 -0.00370 -0.00370 -0.00219 D2 0.00973 0.00270 0.00270 0.00270 0.00146 D3 -0.01323 -0.00372 -0.00372 -0.00372 -0.00211 D4 -0.02296 -0.00642 -0.00642 -0.00642 -0.00357 A2 A3 A4 A5 A6 A2 0.14277 A3 -0.01435 0.15073 A4 0.02020 0.01836 0.13723 A5 0.01639 0.01165 -0.02035 0.14591 A6 0.01570 0.01043 -0.01991 -0.01296 0.14831 D1 -0.00327 -0.00603 0.00192 0.00557 0.00623 D2 0.00224 0.00422 -0.00125 -0.00387 -0.00434 D3 -0.00315 -0.00583 0.00184 0.00538 0.00602 D4 -0.00539 -0.01005 0.00309 0.00925 0.01036 D1 D2 D3 D4 D1 0.00576 D2 -0.00248 0.00408 D3 0.00336 -0.00241 0.00556 D4 0.00584 -0.00418 0.00567 0.01215 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04426 0.05397 0.08734 0.15596 0.16000 Eigenvalues --- 0.23968 0.34083 0.34083 0.36165 RFO step: Lambda=-2.71866577D-05 EMin= 4.42614273D-02 Quartic linear search produced a step of 0.62179. Iteration 1 RMS(Cart)= 0.00426570 RMS(Int)= 0.00007277 Iteration 2 RMS(Cart)= 0.00003574 RMS(Int)= 0.00006265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006265 ClnCor: largest displacement from symmetrization is 2.01D-04 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38860 0.00298 0.01499 0.00347 0.01846 3.40706 R2 2.06171 -0.00028 -0.00462 0.00269 -0.00191 2.05981 R3 2.06171 -0.00028 -0.00462 0.00269 -0.00191 2.05981 R4 2.06171 -0.00028 -0.00462 0.00269 -0.00191 2.05981 A1 1.90206 -0.00015 -0.00343 -0.00440 -0.00778 1.89427 A2 1.90206 -0.00024 -0.00343 -0.00435 -0.00778 1.89427 A3 1.90206 -0.00046 -0.00343 -0.00428 -0.00778 1.89427 A4 1.91913 0.00005 0.00339 0.00448 0.00758 1.92671 A5 1.91913 0.00037 0.00339 0.00418 0.00758 1.92671 A6 1.91913 0.00041 0.00339 0.00413 0.00758 1.92671 D1 -2.08381 0.00030 0.00424 0.00535 0.00974 -2.07407 D2 2.08381 -0.00025 -0.00424 -0.00548 -0.00974 2.07407 D3 -2.08381 0.00032 0.00424 0.00545 0.00974 -2.07407 D4 2.11556 0.00057 0.00848 0.01093 0.01949 2.13505 Item Value Threshold Converged? Maximum Force 0.002978 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.013135 0.001800 NO RMS Displacement 0.004276 0.001200 NO Predicted change in Energy=-4.325535D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.091867 2 17 0 0.000000 0.000000 1.711071 3 1 0 1.033472 0.000000 -0.438341 4 1 0 -0.516736 -0.895013 -0.438341 5 1 0 -0.516736 0.895013 -0.438341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.802938 0.000000 3 H 1.090004 2.384960 0.000000 4 H 1.090004 2.384960 1.790027 0.000000 5 H 1.090004 2.384960 1.790027 1.790027 0.000000 Stoichiometry CH3Cl Framework group C3V[C3(CCl),3SGV(H)] Deg. of freedom 3 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 6 0 0.000000 0.000000 -1.138867 2 17 0 0.000000 0.000000 0.664072 3 1 0 0.000000 1.033472 -1.485340 4 1 0 0.895013 -0.516736 -1.485340 5 1 0 -0.895013 -0.516736 -1.485340 --------------------------------------------------------------------- Rotational constants (GHZ): 156.4995606 13.0396065 13.0396065 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 29 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 40 basis functions, 92 primitive gaussians, 40 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 50.8793128573 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 2.16D-02 NBF= 29 11 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 29 11 Initial guess from the checkpoint file: "/scratch/webmo-13362/306650/Gau-24524.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) (A1) (E) (E) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=1223582. 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) = -500.108532506 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0037 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 6 0.000000000 0.000000000 -0.000143985 2 17 0.000000000 0.000000000 0.000140753 3 1 0.000127530 0.000000000 0.000001077 4 1 -0.000063765 -0.000110445 0.000001077 5 1 -0.000063765 0.000110445 0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143985 RMS 0.000077174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140753 RMS 0.000069620 Search for a local minimum. Step number 6 out of a maximum of 24 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= -4.62D-05 DEPred=-4.33D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.70D-02 DXNew= 1.4270D+00 1.1105D-01 Trust test= 1.07D+00 RLast= 3.70D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.22156 R2 0.00289 0.35439 R3 0.00289 0.01356 0.35439 R4 0.00289 0.01356 0.01356 0.35439 A1 0.01058 -0.01508 -0.01508 -0.01508 0.13950 A2 0.01389 -0.01355 -0.01355 -0.01355 -0.01984 A3 0.02210 -0.00954 -0.00954 -0.00954 -0.01817 A4 -0.00716 0.01674 0.01674 0.01674 0.02219 A5 -0.01766 0.01126 0.01126 0.01126 0.01997 A6 -0.01987 0.01041 0.01041 0.01041 0.01957 D1 -0.01011 -0.00487 -0.00487 -0.00487 -0.00174 D2 0.00622 0.00389 0.00389 0.00389 0.00116 D3 -0.00870 -0.00524 -0.00524 -0.00524 -0.00170 D4 -0.01492 -0.00912 -0.00912 -0.00912 -0.00286 A2 A3 A4 A5 A6 A2 0.14117 A3 -0.01621 0.14880 A4 0.02162 0.02017 0.13602 A5 0.01815 0.01349 -0.02208 0.14412 A6 0.01754 0.01232 -0.02172 -0.01479 0.14643 D1 -0.00292 -0.00596 0.00142 0.00547 0.00617 D2 0.00204 0.00430 -0.00088 -0.00390 -0.00442 D3 -0.00288 -0.00592 0.00134 0.00540 0.00610 D4 -0.00492 -0.01022 0.00222 0.00931 0.01052 D1 D2 D3 D4 D1 0.00612 D2 -0.00285 0.00443 D3 0.00383 -0.00287 0.00616 D4 0.00668 -0.00500 0.00672 0.01403 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04151 0.05421 0.08813 0.15447 0.16000 Eigenvalues --- 0.23595 0.34083 0.34083 0.38232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.37453217D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04586 -0.04586 Iteration 1 RMS(Cart)= 0.00030888 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000235 ClnCor: largest displacement from symmetrization is 5.60D-06 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40706 0.00014 0.00085 0.00007 0.00092 3.40798 R2 2.05981 0.00012 -0.00009 0.00036 0.00027 2.06008 R3 2.05981 0.00012 -0.00009 0.00036 0.00027 2.06008 R4 2.05981 0.00012 -0.00009 0.00036 0.00027 2.06008 A1 1.89427 -0.00001 -0.00036 -0.00005 -0.00041 1.89386 A2 1.89427 -0.00001 -0.00036 -0.00006 -0.00041 1.89386 A3 1.89427 -0.00003 -0.00036 -0.00006 -0.00041 1.89386 A4 1.92671 0.00000 0.00035 0.00005 0.00040 1.92710 A5 1.92671 0.00002 0.00035 0.00005 0.00040 1.92710 A6 1.92671 0.00002 0.00035 0.00005 0.00040 1.92710 D1 -2.07407 0.00002 0.00045 0.00007 0.00052 -2.07355 D2 2.07407 -0.00002 -0.00045 -0.00007 -0.00052 2.07355 D3 -2.07407 0.00002 0.00045 0.00007 0.00052 -2.07355 D4 2.13505 0.00004 0.00089 0.00014 0.00104 2.13609 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.000615 0.001800 YES RMS Displacement 0.000309 0.001200 YES Predicted change in Energy=-1.668559D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8029 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.09 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.09 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.09 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 108.5338 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5338 -DE/DX = 0.0 ! ! A3 A(2,1,5) 108.5338 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.3921 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.3921 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.3921 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -118.8353 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 118.8353 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -118.8353 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 122.3294 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.091867 2 17 0 0.000000 0.000000 1.711071 3 1 0 1.033472 0.000000 -0.438341 4 1 0 -0.516736 -0.895013 -0.438341 5 1 0 -0.516736 0.895013 -0.438341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.802938 0.000000 3 H 1.090004 2.384960 0.000000 4 H 1.090004 2.384960 1.790027 0.000000 5 H 1.090004 2.384960 1.790027 1.790027 0.000000 Stoichiometry CH3Cl Framework group C3V[C3(CCl),3SGV(H)] Deg. of freedom 3 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 6 0 0.000000 0.000000 -1.138867 2 17 0 0.000000 0.000000 0.664072 3 1 0 0.000000 1.033472 -1.485340 4 1 0 0.895013 -0.516736 -1.485340 5 1 0 -0.895013 -0.516736 -1.485340 --------------------------------------------------------------------- Rotational constants (GHZ): 156.4995606 13.0396065 13.0396065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.53524 -10.24591 -9.45162 -7.21583 -7.20557 Alpha occ. eigenvalues -- -7.20557 -0.84843 -0.68041 -0.45237 -0.45237 Alpha occ. eigenvalues -- -0.41221 -0.29645 -0.29645 Alpha virt. eigenvalues -- 0.02599 0.10648 0.14277 0.14277 0.40238 Alpha virt. eigenvalues -- 0.44330 0.46092 0.46092 0.52648 0.52648 Alpha virt. eigenvalues -- 0.55545 0.83731 0.83731 0.87610 0.89659 Alpha virt. eigenvalues -- 0.89659 0.93354 0.93354 1.03068 1.24131 Alpha virt. eigenvalues -- 1.68200 1.68200 2.12476 2.20497 2.20497 Alpha virt. eigenvalues -- 4.08482 4.29938 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.175207 0.221079 0.373790 0.373790 0.373790 2 Cl 0.221079 16.997000 -0.042833 -0.042833 -0.042833 3 H 0.373790 -0.042833 0.524359 -0.028865 -0.028865 4 H 0.373790 -0.042833 -0.028865 0.524359 -0.028865 5 H 0.373790 -0.042833 -0.028865 -0.028865 0.524359 Mulliken charges: 1 1 C -0.517657 2 Cl -0.089581 3 H 0.202413 4 H 0.202413 5 H 0.202413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.089581 2 Cl -0.089581 Electronic spatial extent (au): = 132.3497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0819 Tot= 2.0819 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.7516 YY= -19.7516 ZZ= -17.9422 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6032 YY= -0.6032 ZZ= 1.2063 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7610 ZZZ= 1.7843 XYY= 0.0000 XXY= -0.7610 XXZ= -0.9224 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9224 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.4100 YYYY= -27.4100 ZZZZ= -115.9259 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.1166 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.1367 XXZZ= -23.9091 YYZZ= -23.9091 XXYZ= 1.1166 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.087931285726D+01 E-N=-1.287699815642D+03 KE= 4.982826713627D+02 Symmetry A' KE= 4.505068100560D+02 Symmetry A" KE= 4.777586130673D+01 B after Tr= 0.000000 0.000000 -0.349488 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C Cl,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 Variables: B1=1.80293839 B2=1.09000408 B3=1.09000408 B4=1.09000408 A1=108.53382412 A2=108.53382412 A3=108.53382412 D1=120. D2=-120. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C1H3Cl1\BESSELMAN\02-Nov-201 8\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\CH3Cl C3v\\0,1\C,0. ,0.,-0.0918671629\Cl,0.,0.,1.7110712244\H,1.033472293,0.0000001001,-0. 4383406948\H,-0.5167360599,-0.8950133099,-0.4383406948\H,-0.5167362332 ,0.8950132098,-0.4383406948\\Version=EM64L-G09RevD.01\State=1-A1\HF=-5 00.1085325\RMSD=2.910e-09\RMSF=7.717e-05\Dipole=0.,0.,-0.8190901\Quadr upole=-0.4484319,-0.4484319,0.8968638,0.,0.,0.\PG=C03V [C3(C1Cl1),3SGV (H1)]\\@ WHEN HAVING A MEETING OF THE MINDS, MAKE SURE YOU HAVE THE EQUIPMENT FOR IT. Job cpu time: 0 days 0 hours 1 minutes 25.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 2 04:59:59 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/306650/Gau-24524.chk" --------- CH3Cl C3v --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,-0.0918671629 Cl,0,0.,0.,1.7110712244 H,0,1.0334722931,0.0000001001,-0.4383406948 H,0,-0.5167360598,-0.8950133099,-0.4383406948 H,0,-0.5167362332,0.8950132098,-0.4383406948 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8029 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.09 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.09 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.09 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.5338 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5338 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 108.5338 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.3921 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.3921 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.3921 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -118.8353 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 118.8353 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -118.8353 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 122.3294 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.091867 2 17 0 0.000000 0.000000 1.711071 3 1 0 1.033472 0.000000 -0.438341 4 1 0 -0.516736 -0.895013 -0.438341 5 1 0 -0.516736 0.895013 -0.438341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.802938 0.000000 3 H 1.090004 2.384960 0.000000 4 H 1.090004 2.384960 1.790027 0.000000 5 H 1.090004 2.384960 1.790027 1.790027 0.000000 Stoichiometry CH3Cl Framework group C3V[C3(CCl),3SGV(H)] Deg. of freedom 3 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 6 0 0.000000 0.000000 -1.138867 2 17 0 0.000000 0.000000 0.664072 3 1 0 0.000000 1.033472 -1.485340 4 1 0 0.895013 -0.516736 -1.485340 5 1 0 -0.895013 -0.516736 -1.485340 --------------------------------------------------------------------- Rotational constants (GHZ): 156.4995606 13.0396065 13.0396065 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 29 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 40 basis functions, 92 primitive gaussians, 40 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 50.8793128573 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 40 RedAO= T EigKep= 2.16D-02 NBF= 29 11 NBsUse= 40 1.00D-06 EigRej= -1.00D+00 NBFU= 29 11 Initial guess from the checkpoint file: "/scratch/webmo-13362/306650/Gau-24524.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) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1223582. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -500.108532506 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 40 NOA= 13 NOB= 13 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1199441. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.93D-15 8.33D-09 XBig12= 1.94D+01 3.77D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.93D-15 8.33D-09 XBig12= 1.61D+00 5.11D-01. 12 vectors produced by pass 2 Test12= 2.93D-15 8.33D-09 XBig12= 2.30D-02 6.94D-02. 12 vectors produced by pass 3 Test12= 2.93D-15 8.33D-09 XBig12= 1.72D-05 1.15D-03. 12 vectors produced by pass 4 Test12= 2.93D-15 8.33D-09 XBig12= 1.16D-08 2.85D-05. 7 vectors produced by pass 5 Test12= 2.93D-15 8.33D-09 XBig12= 9.24D-12 7.61D-07. 2 vectors produced by pass 6 Test12= 2.93D-15 8.33D-09 XBig12= 5.97D-15 2.87D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 69 with 12 vectors. Isotropic polarizability for W= 0.000000 20.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.53524 -10.24591 -9.45162 -7.21583 -7.20557 Alpha occ. eigenvalues -- -7.20557 -0.84843 -0.68041 -0.45237 -0.45237 Alpha occ. eigenvalues -- -0.41221 -0.29645 -0.29645 Alpha virt. eigenvalues -- 0.02599 0.10648 0.14277 0.14277 0.40238 Alpha virt. eigenvalues -- 0.44330 0.46092 0.46092 0.52648 0.52648 Alpha virt. eigenvalues -- 0.55545 0.83731 0.83731 0.87610 0.89659 Alpha virt. eigenvalues -- 0.89659 0.93354 0.93354 1.03068 1.24131 Alpha virt. eigenvalues -- 1.68200 1.68200 2.12476 2.20497 2.20497 Alpha virt. eigenvalues -- 4.08482 4.29938 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.175207 0.221079 0.373790 0.373790 0.373790 2 Cl 0.221079 16.997000 -0.042833 -0.042833 -0.042833 3 H 0.373790 -0.042833 0.524359 -0.028865 -0.028865 4 H 0.373790 -0.042833 -0.028865 0.524359 -0.028865 5 H 0.373790 -0.042833 -0.028865 -0.028865 0.524359 Mulliken charges: 1 1 C -0.517657 2 Cl -0.089581 3 H 0.202413 4 H 0.202413 5 H 0.202413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.089581 2 Cl -0.089581 APT charges: 1 1 C 0.315958 2 Cl -0.288726 3 H -0.009080 4 H -0.009078 5 H -0.009078 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.288722 2 Cl -0.288726 Electronic spatial extent (au): = 132.3497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0819 Tot= 2.0819 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.7516 YY= -19.7516 ZZ= -17.9422 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6032 YY= -0.6032 ZZ= 1.2063 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7610 ZZZ= 1.7843 XYY= 0.0000 XXY= -0.7610 XXZ= -0.9224 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9224 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.4100 YYYY= -27.4100 ZZZZ= -115.9259 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.1166 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.1367 XXZZ= -23.9091 YYZZ= -23.9091 XXYZ= 1.1166 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.087931285726D+01 E-N=-1.287699815642D+03 KE= 4.982826713627D+02 Symmetry A' KE= 4.505068100560D+02 Symmetry A" KE= 4.777586130673D+01 Exact polarizability: 16.246 0.000 16.246 0.000 0.000 27.902 Approx polarizability: 20.747 0.000 20.747 0.000 0.000 37.758 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -44.6526 -15.8280 -15.7088 -0.0031 0.0165 0.0318 Low frequencies --- 721.6489 1044.4770 1044.4777 Diagonal vibrational polarizability: 0.1959131 0.1959019 1.8260317 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 E E Frequencies -- 721.6489 1044.4769 1044.4776 Red. masses -- 7.3396 1.1679 1.1679 Frc consts -- 2.2520 0.7507 0.7507 IR Inten -- 29.1045 4.2398 4.2401 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.62 0.00 -0.11 0.00 -0.11 0.00 0.00 2 17 0.00 0.00 -0.25 0.00 0.02 0.00 0.02 0.00 0.00 3 1 0.00 -0.06 0.43 0.00 0.13 0.75 0.27 0.00 0.00 4 1 -0.05 0.03 0.43 0.06 0.23 -0.38 0.16 0.06 0.65 5 1 0.05 0.03 0.43 -0.06 0.23 -0.38 0.16 -0.06 -0.65 4 5 6 A1 E E Frequencies -- 1413.7400 1510.1149 1510.1150 Red. masses -- 1.1282 1.0560 1.0560 Frc consts -- 1.3285 1.4188 1.4188 IR Inten -- 19.1049 6.0759 6.0760 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.07 0.00 -0.07 0.00 0.00 2 17 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.19 -0.54 0.00 0.15 0.32 0.74 0.00 0.00 4 1 -0.17 0.10 -0.54 -0.38 -0.52 -0.16 0.07 0.38 -0.27 5 1 0.17 0.10 -0.54 0.38 -0.52 -0.16 0.07 -0.38 0.27 7 8 9 A1 E E Frequencies -- 3097.5710 3197.1478 3197.1480 Red. masses -- 1.0269 1.1094 1.1094 Frc consts -- 5.8054 6.6815 6.6815 IR Inten -- 23.1094 7.4496 7.4505 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.10 0.00 0.10 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.55 -0.17 0.00 -0.78 0.24 0.02 0.00 0.00 4 1 0.48 -0.28 -0.17 0.34 -0.18 -0.12 -0.58 0.34 0.21 5 1 -0.48 -0.28 -0.17 -0.34 -0.18 -0.12 -0.58 -0.34 -0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 49.99233 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.531925 138.404575 138.404575 X 0.000000 0.664364 0.747409 Y 0.000000 0.747409 -0.664364 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 7.51079 0.62580 0.62580 Rotational constants (GHZ): 156.49956 13.03961 13.03961 Zero-point vibrational energy 100106.1 (Joules/Mol) 23.92594 (Kcal/Mol) Vibrational temperatures: 1038.29 1502.77 1502.77 2034.05 2172.72 (Kelvin) 2172.72 4456.71 4599.98 4599.98 Zero-point correction= 0.038128 (Hartree/Particle) Thermal correction to Energy= 0.041144 Thermal correction to Enthalpy= 0.042088 Thermal correction to Gibbs Free Energy= 0.015492 Sum of electronic and zero-point Energies= -500.070404 Sum of electronic and thermal Energies= -500.067389 Sum of electronic and thermal Enthalpies= -500.066445 Sum of electronic and thermal Free Energies= -500.093040 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 25.818 7.658 55.975 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.651 Rotational 0.889 2.981 17.847 Vibrational 24.041 1.696 0.477 Q Log10(Q) Ln(Q) Total Bot 0.748315D-07 -7.125916 -16.408027 Total V=0 0.258167D+11 10.411901 23.974287 Vib (Bot) 0.303702D-17 -17.517553 -40.335655 Vib (V=0) 0.104776D+01 0.020264 0.046659 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.138935D+08 7.142810 16.446928 Rotational 0.177348D+04 3.248827 7.480699 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000143984 2 17 0.000000000 0.000000000 0.000140753 3 1 0.000127531 0.000000000 0.000001077 4 1 -0.000063765 -0.000110445 0.000001077 5 1 -0.000063765 0.000110445 0.000001077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143984 RMS 0.000077174 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000140753 RMS 0.000069620 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.21511 R2 0.00510 0.35383 R3 0.00510 0.00235 0.35383 R4 0.00510 0.00235 0.00235 0.35383 A1 0.00541 -0.00291 0.00056 -0.00016 0.02335 A2 0.00853 0.00122 -0.00336 -0.00182 -0.00902 A3 0.01680 -0.00141 -0.00085 -0.00556 -0.01684 A4 -0.00174 0.00436 0.00398 -0.00753 -0.00894 A5 -0.01312 0.00706 -0.00792 0.00696 -0.01243 A6 -0.01478 -0.00843 0.00746 0.00785 0.02378 D1 -0.01076 0.00024 -0.00097 0.00574 -0.01770 D2 0.00911 -0.00026 -0.00449 0.00051 0.01089 D3 -0.01193 0.00433 0.00023 0.00100 0.00727 D4 -0.02104 0.00458 0.00471 0.00049 -0.00362 A2 A3 A4 A5 A6 A2 0.04489 A3 -0.02986 0.08823 A4 -0.00142 0.02498 0.04012 A5 0.02466 -0.03752 -0.02407 0.07525 A6 -0.02903 -0.02752 -0.03015 -0.02679 0.08855 D1 -0.01551 0.02402 -0.01181 0.01426 0.00642 D2 -0.01469 0.01118 -0.00982 0.00622 -0.00353 D3 -0.01943 -0.00119 0.00423 0.00855 0.00011 D4 -0.00475 -0.01238 0.01404 0.00233 0.00364 D1 D2 D3 D4 D1 0.03794 D2 0.00144 0.02373 D3 0.00049 0.01315 0.02433 D4 -0.00095 -0.01058 0.01118 0.02176 ITU= 0 Eigenvalues --- 0.04046 0.05387 0.08168 0.13303 0.14486 Eigenvalues --- 0.22638 0.35243 0.35270 0.35932 Angle between quadratic step and forces= 49.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032549 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 1.07D-07 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40706 0.00014 0.00000 0.00094 0.00094 3.40800 R2 2.05981 0.00012 0.00000 0.00029 0.00029 2.06010 R3 2.05981 0.00012 0.00000 0.00029 0.00029 2.06010 R4 2.05981 0.00012 0.00000 0.00029 0.00029 2.06010 A1 1.89427 -0.00001 0.00000 -0.00043 -0.00043 1.89384 A2 1.89427 -0.00001 0.00000 -0.00043 -0.00043 1.89384 A3 1.89427 -0.00003 0.00000 -0.00043 -0.00043 1.89384 A4 1.92671 0.00000 0.00000 0.00042 0.00042 1.92712 A5 1.92671 0.00002 0.00000 0.00042 0.00042 1.92712 A6 1.92671 0.00002 0.00000 0.00042 0.00042 1.92712 D1 -2.07407 0.00002 0.00000 0.00054 0.00054 -2.07352 D2 2.07407 -0.00002 0.00000 -0.00054 -0.00054 2.07352 D3 -2.07407 0.00002 0.00000 0.00054 0.00054 -2.07352 D4 2.13505 0.00004 0.00000 0.00109 0.00109 2.13614 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.000638 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-1.748495D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8029 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.09 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.09 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.09 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 108.5338 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5338 -DE/DX = 0.0 ! ! A3 A(2,1,5) 108.5338 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.3921 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.3921 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.3921 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -118.8353 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 118.8353 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -118.8353 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 122.3294 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C1H3Cl1\BESSELMAN\02-Nov-201 8\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\CH3Cl C3v\\0,1\C,0.,0.,-0.0918671629\Cl,0.,0.,1.7110712244\H,1.03 34722931,0.0000001001,-0.4383406948\H,-0.5167360598,-0.8950133099,-0.4 383406948\H,-0.5167362332,0.8950132098,-0.4383406948\\Version=EM64L-G0 9RevD.01\State=1-A1\HF=-500.1085325\RMSD=0.000e+00\RMSF=7.717e-05\Zero Point=0.0381284\Thermal=0.0411437\Dipole=0.,0.,-0.8190901\DipoleDeriv= 0.1176675,0.,-0.0000447,0.,0.1176663,0.,-0.0000101,0.,0.7125389,-0.181 7776,0.,0.,0.,-0.1817662,0.,0.0000126,0.,-0.5026347,-0.0502894,0.,0.05 51447,0.,0.0930265,0.,0.0539463,0.,-0.0699777,0.0571987,-0.0620563,-0. 0275612,-0.0620526,-0.0144619,-0.0477409,-0.0269738,-0.0467216,-0.0699 705,0.0571987,0.0620564,-0.0275612,0.0620526,-0.0144619,0.0477408,-0.0 269738,0.0467216,-0.0699705\Polar=16.2457974,0.,16.2459588,0.000216,0. ,27.9023683\PG=C03V [C3(C1Cl1),3SGV(H1)]\NImag=0\\0.58184568,0.,0.5818 4850,-0.00000021,0.,0.33868227,-0.03453135,0.,-0.00000110,0.02178154,0 .,-0.03453354,0.,0.,0.02178250,-0.00000098,0.,-0.14008691,0.00000057,0 .,0.21511201,-0.31114482,-0.00000002,0.08112479,0.00734530,0.,-0.00300 354,0.32734587,-0.00000002,-0.05373172,0.,0.,0.00115458,0.,0.00000003, 0.04777678,0.08211964,0.,-0.06619966,0.02254503,0.,-0.02500771,-0.0854 0288,0.,0.07993896,-0.11808485,-0.11146344,-0.04056206,0.00270226,0.00 268091,0.00150187,-0.01177322,-0.02624207,-0.00963086,0.11766903,-0.11 146331,-0.24679160,-0.07025546,0.00268080,0.00579792,0.00260107,0.0016 9293,0.00240022,0.00135622,0.12105696,0.25745362,-0.04105952,-0.071117 51,-0.06619876,-0.01127238,-0.01952438,-0.02500820,0.00364090,0.009018 68,0.00563420,0.04270143,0.07396107,0.07993896,-0.11808490,0.11146346, -0.04056207,0.00270226,-0.00268092,0.00150187,-0.01177322,0.02624207,- 0.00963086,0.00948695,-0.01396750,0.00598995,0.11766907,0.11146333,-0. 24679156,0.07025545,-0.00268081,0.00579792,-0.00260107,-0.00169294,0.0 0240023,-0.00135622,0.01396750,-0.01885995,0.00766246,-0.12105698,0.25 745357,-0.04105953,0.07111750,-0.06619876,-0.01127238,0.01952437,-0.02 500820,0.00364091,-0.00901868,0.00563420,0.00598995,-0.00766245,0.0056 3420,0.04270145,-0.07396106,0.07993896\\0.,0.,0.00014398,0.,0.,-0.0001 4075,-0.00012753,0.,-0.00000108,0.00006377,0.00011044,-0.00000108,0.00 006377,-0.00011044,-0.00000108\\\@ LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 2 05:00:03 2018.