Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/254257/Gau-25357.inp" -scrdir="/scratch/webmo-13362/254257/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25358. 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. 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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 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 12-Apr-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #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; ---------- CH2Cl2 DCM ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C Cl 1 B1 Cl 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.76 B2 1.76 B3 1.09 B4 1.09 A1 109.47122 A2 109.47122 A3 109.47122 D1 120. D2 -120. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.76 estimate D2E/DX2 ! ! R2 R(1,3) 1.76 estimate D2E/DX2 ! ! R3 R(1,4) 1.09 estimate D2E/DX2 ! ! R4 R(1,5) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) 120.0 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 1.760000 3 17 0 1.659344 0.000000 -0.586667 4 1 0 -0.513831 -0.889981 -0.363333 5 1 0 -0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.760000 0.000000 3 Cl 1.760000 2.874068 0.000000 4 H 1.090000 2.358948 2.358948 0.000000 5 H 1.090000 2.358948 2.358948 1.779963 0.000000 Stoichiometry CH2Cl2 Framework group C2V[C2(C),SGV(Cl2),SGV'(H2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.792619 2 17 0 0.000000 1.437034 -0.223517 3 17 0 0.000000 -1.437034 -0.223517 4 1 0 0.889981 0.000000 1.421931 5 1 0 -0.889981 0.000000 1.421931 --------------------------------------------------------------------- Rotational constants (GHZ): 30.4834593 3.4609654 3.1703433 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 57 basis functions, 140 primitive gaussians, 57 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 135.9248956140 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 57 RedAO= T EigKep= 1.95D-02 NBF= 24 6 10 17 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 24 6 10 17 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 (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2278515. 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) = -959.694572788 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0032 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.55655-101.55655 -10.31097 -9.47400 -9.47399 Alpha occ. eigenvalues -- -7.23833 -7.23830 -7.22790 -7.22790 -7.22756 Alpha occ. eigenvalues -- -7.22755 -0.91582 -0.83061 -0.67057 -0.50191 Alpha occ. eigenvalues -- -0.47352 -0.45063 -0.33649 -0.32790 -0.30875 Alpha occ. eigenvalues -- -0.30821 Alpha virt. eigenvalues -- -0.00169 0.03459 0.09588 0.11321 0.34186 Alpha virt. eigenvalues -- 0.38741 0.40713 0.42437 0.42793 0.45423 Alpha virt. eigenvalues -- 0.47270 0.50120 0.50657 0.51898 0.62320 Alpha virt. eigenvalues -- 0.78715 0.79983 0.81421 0.86298 0.86673 Alpha virt. eigenvalues -- 0.86917 0.88040 0.89584 0.95805 1.03552 Alpha virt. eigenvalues -- 1.05473 1.11976 1.30571 1.69265 1.73141 Alpha virt. eigenvalues -- 2.12343 2.13314 2.18360 4.01540 4.26598 Alpha virt. eigenvalues -- 4.30811 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.276710 0.221273 0.221273 0.366893 0.366893 2 Cl 0.221273 16.964426 -0.080446 -0.046725 -0.046725 3 Cl 0.221273 -0.080446 16.964426 -0.046725 -0.046725 4 H 0.366893 -0.046725 -0.046725 0.524016 -0.035786 5 H 0.366893 -0.046725 -0.046725 -0.035786 0.524016 Mulliken charges: 1 1 C -0.453043 2 Cl -0.011804 3 Cl -0.011804 4 H 0.238326 5 H 0.238326 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023608 2 Cl -0.011804 3 Cl -0.011804 Electronic spatial extent (au): = 360.5406 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8606 Tot= 1.8606 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.1918 YY= -33.9218 ZZ= -29.2856 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2746 YY= -2.4554 ZZ= 2.1808 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.7200 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7605 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.1061 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.5332 YYYY= -336.2267 ZZZZ= -72.3500 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.5445 XXZZ= -17.0493 YYZZ= -66.9122 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.359248956140D+02 E-N=-2.550162796698D+03 KE= 9.566058953040D+02 Symmetry A1 KE= 4.481222617071D+02 Symmetry A2 KE= 4.588384053415D+01 Symmetry B1 KE= 4.780696289879D+01 Symmetry B2 KE= 4.147928301640D+02 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 -0.007960420 0.000000000 -0.005628867 2 17 -0.007587902 0.000000000 0.015765259 3 17 0.012334328 0.000000000 -0.012409029 4 1 0.001606997 -0.000872117 0.001136318 5 1 0.001606997 0.000872117 0.001136318 ------------------------------------------------------------------- Cartesian Forces: Max 0.015765259 RMS 0.006911634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015765259 RMS 0.007225746 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 0.29539 R2 0.00000 0.29539 R3 0.00000 0.00000 0.34813 R4 0.00000 0.00000 0.00000 0.34813 A1 0.00000 0.00000 0.00000 0.00000 0.25000 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 0.00235 D2 0.00000 0.00235 D3 0.00000 0.00000 0.00235 D4 0.00000 0.00000 0.00000 0.00235 ITU= 0 Eigenvalues --- 0.05718 0.06820 0.08936 0.16000 0.16796 Eigenvalues --- 0.29539 0.29539 0.34813 0.34813 RFO step: Lambda=-3.74278594D-03 EMin= 5.71836743D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05199555 RMS(Int)= 0.00128311 Iteration 2 RMS(Cart)= 0.00108588 RMS(Int)= 0.00012328 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00012328 ClnCor: largest displacement from symmetrization is 1.13D-03 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32592 0.01577 0.00000 0.05270 0.05270 3.37862 R2 3.32592 0.01577 0.00000 0.05270 0.05270 3.37862 R3 2.05980 -0.00042 0.00000 -0.00121 -0.00078 2.05902 R4 2.05980 -0.00042 0.00000 -0.00121 -0.00078 2.05902 A1 1.91063 0.00832 0.00000 0.08128 0.08151 1.99214 A2 1.91063 -0.00296 0.00000 -0.02158 -0.02201 1.88862 A3 1.91063 -0.00391 0.00000 -0.02238 -0.02201 1.88862 A4 1.91063 -0.00296 0.00000 -0.02158 -0.02201 1.88862 A5 1.91063 -0.00391 0.00000 -0.02238 -0.02201 1.88862 A6 1.91063 0.00541 0.00000 0.00664 0.00606 1.91669 D1 -2.09440 -0.00657 0.00000 -0.07312 -0.07257 -2.16697 D2 2.09440 0.00541 0.00000 0.07214 0.07257 2.16697 D3 -2.09440 0.00270 0.00000 0.03607 0.03629 -2.05811 D4 2.09440 -0.00270 0.00000 -0.03607 -0.03629 2.05811 Item Value Threshold Converged? Maximum Force 0.015765 0.000450 NO RMS Force 0.007226 0.000300 NO Maximum Displacement 0.128518 0.001800 NO RMS Displacement 0.052156 0.001200 NO Predicted change in Energy=-1.916364D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013392 0.000000 0.009470 2 17 0 -0.059451 0.000000 1.795874 3 17 0 1.673350 0.000000 -0.654675 4 1 0 -0.498041 -0.891545 -0.352168 5 1 0 -0.498041 0.891545 -0.352168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.787889 0.000000 3 Cl 1.787889 3.001298 0.000000 4 H 1.089587 2.366707 2.366707 0.000000 5 H 1.089587 2.366707 2.366707 1.783091 0.000000 Stoichiometry CH2Cl2 Framework group C2V[C2(C),SGV(Cl2),SGV'(H2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.756953 2 17 0 0.000000 1.500649 -0.214952 3 17 0 0.000000 -1.500649 -0.214952 4 1 0 0.891545 0.000000 1.383328 5 1 0 -0.891545 0.000000 1.383328 --------------------------------------------------------------------- Rotational constants (GHZ): 32.7161312 3.1765221 2.9495454 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 57 basis functions, 140 primitive gaussians, 57 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 132.6640803984 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 57 RedAO= T EigKep= 1.95D-02 NBF= 24 6 10 17 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 24 6 10 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/254257/Gau-25358.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 (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=2278515. 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) = -959.696263266 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0033 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 -0.005195405 0.000000000 -0.003673706 2 17 0.000934330 0.000000000 0.000375704 3 17 0.000665660 0.000000000 0.000755660 4 1 0.001797707 -0.000434428 0.001271171 5 1 0.001797707 0.000434428 0.001271171 ------------------------------------------------------------------- Cartesian Forces: Max 0.005195405 RMS 0.001872419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002780077 RMS 0.001057458 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= -1.69D-03 DEPred=-1.92D-03 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 5.0454D-01 4.9606D-01 Trust test= 8.82D-01 RLast= 1.65D-01 DXMaxT set to 4.96D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.28937 R2 -0.00603 0.28937 R3 0.00306 0.00306 0.34817 R4 0.00306 0.00306 0.00004 0.34817 A1 -0.05188 -0.05188 0.00262 0.00262 0.15655 A2 0.00579 0.00579 -0.00055 -0.00055 0.01430 A3 0.00123 0.00123 -0.00070 -0.00070 0.01166 A4 0.00579 0.00579 -0.00055 -0.00055 0.01430 A5 0.00123 0.00123 -0.00070 -0.00070 0.01166 A6 0.00616 0.00616 0.00040 0.00040 0.00056 D1 -0.03092 -0.03092 -0.00101 -0.00101 -0.01741 D2 0.02532 0.02532 0.00083 0.00083 0.01417 D3 0.01266 0.01266 0.00042 0.00042 0.00708 D4 -0.01266 -0.01266 -0.00042 -0.00042 -0.00708 A2 A3 A4 A5 A6 A2 0.15801 A3 -0.00129 0.15975 A4 -0.00199 -0.00129 0.15801 A5 -0.00129 -0.00025 -0.00129 0.15975 A6 -0.00064 -0.00142 -0.00064 -0.00142 0.16150 D1 0.00468 0.00707 0.00468 0.00707 -0.00535 D2 -0.00382 -0.00579 -0.00382 -0.00579 0.00439 D3 -0.00191 -0.00289 -0.00191 -0.00289 0.00220 D4 0.00191 0.00289 0.00191 0.00289 -0.00220 D1 D2 D3 D4 D1 0.01892 D2 -0.01364 0.01357 D3 -0.00682 0.00561 0.00515 D4 0.00682 -0.00561 -0.00281 0.00515 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05893 0.07688 0.09748 0.15391 0.16000 Eigenvalues --- 0.28553 0.29539 0.34813 0.34887 RFO step: Lambda=-1.30141245D-04 EMin= 5.89324691D-02 Quartic linear search produced a step of -0.05728. Iteration 1 RMS(Cart)= 0.00707970 RMS(Int)= 0.00007031 Iteration 2 RMS(Cart)= 0.00006917 RMS(Int)= 0.00002904 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002904 ClnCor: largest displacement from symmetrization is 7.91D-05 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37862 0.00034 -0.00302 0.00578 0.00276 3.38138 R2 3.37862 0.00034 -0.00302 0.00578 0.00276 3.38138 R3 2.05902 -0.00091 0.00004 -0.00256 -0.00248 2.05654 R4 2.05902 -0.00091 0.00004 -0.00256 -0.00248 2.05654 A1 1.99214 -0.00063 -0.00467 -0.00627 -0.01099 1.98115 A2 1.88862 -0.00060 0.00126 -0.00392 -0.00272 1.88591 A3 1.88862 -0.00038 0.00126 -0.00397 -0.00272 1.88591 A4 1.88862 -0.00060 0.00126 -0.00392 -0.00272 1.88591 A5 1.88862 -0.00038 0.00126 -0.00397 -0.00272 1.88591 A6 1.91669 0.00278 -0.00035 0.02364 0.02323 1.93992 D1 -2.16697 0.00152 0.00416 0.01252 0.01670 -2.15027 D2 2.16697 -0.00125 -0.00416 -0.01259 -0.01670 2.15027 D3 -2.05811 -0.00062 -0.00208 -0.00630 -0.00835 -2.06646 D4 2.05811 0.00062 0.00208 0.00630 0.00835 2.06646 Item Value Threshold Converged? Maximum Force 0.002780 0.000450 NO RMS Force 0.001057 0.000300 NO Maximum Displacement 0.012462 0.001800 NO RMS Displacement 0.007058 0.001200 NO Predicted change in Energy=-6.853097D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006798 0.000000 0.004807 2 17 0 -0.056279 0.000000 1.793043 3 17 0 1.671737 0.000000 -0.650742 4 1 0 -0.495540 -0.897675 -0.350400 5 1 0 -0.495540 0.897675 -0.350400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.789348 0.000000 3 Cl 1.789348 2.993013 0.000000 4 H 1.088272 2.364977 2.364977 0.000000 5 H 1.088272 2.364977 2.364977 1.795351 0.000000 Stoichiometry CH2Cl2 Framework group C2V[C2(C),SGV(Cl2),SGV'(H2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.764794 2 17 0 0.000000 1.496506 -0.216142 3 17 0 0.000000 -1.496506 -0.216142 4 1 0 0.897675 0.000000 1.380030 5 1 0 -0.897675 0.000000 1.380030 --------------------------------------------------------------------- Rotational constants (GHZ): 32.3328429 3.1935095 2.9617732 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 57 basis functions, 140 primitive gaussians, 57 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 132.7720387077 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 57 RedAO= T EigKep= 1.95D-02 NBF= 24 6 10 17 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 24 6 10 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/254257/Gau-25358.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 (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=2278515. 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) = -959.696348279 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0033 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 -0.001600219 0.000000000 -0.001131526 2 17 0.000194419 0.000000000 0.000542421 3 17 0.000576206 0.000000000 0.000002493 4 1 0.000414797 0.000084958 0.000293306 5 1 0.000414797 -0.000084958 0.000293306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001600219 RMS 0.000579408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000535231 RMS 0.000306636 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.50D-05 DEPred=-6.85D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-02 DXNew= 8.3427D-01 1.1285D-01 Trust test= 1.24D+00 RLast= 3.76D-02 DXMaxT set to 4.96D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.28560 R2 -0.00979 0.28560 R3 0.00658 0.00658 0.34523 R4 0.00658 0.00658 -0.00290 0.34523 A1 -0.03876 -0.03876 -0.01279 -0.01279 0.10879 A2 0.00691 0.00691 -0.00049 -0.00049 0.00729 A3 0.00254 0.00254 -0.00116 -0.00116 0.00492 A4 0.00691 0.00691 -0.00049 -0.00049 0.00729 A5 0.00254 0.00254 -0.00116 -0.00116 0.00492 A6 -0.00817 -0.00817 0.01186 0.01186 0.06398 D1 -0.02981 -0.02981 -0.00442 -0.00442 -0.01487 D2 0.02445 0.02445 0.00358 0.00358 0.01194 D3 0.01222 0.01222 0.00179 0.00179 0.00597 D4 -0.01222 -0.01222 -0.00179 -0.00179 -0.00597 A2 A3 A4 A5 A6 A2 0.15963 A3 -0.00033 0.16023 A4 -0.00037 -0.00033 0.15963 A5 -0.00033 0.00023 -0.00033 0.16023 A6 -0.00160 -0.00002 -0.00160 -0.00002 0.11708 D1 0.00020 0.00382 0.00020 0.00382 0.01007 D2 -0.00018 -0.00315 -0.00018 -0.00315 -0.00804 D3 -0.00009 -0.00157 -0.00009 -0.00157 -0.00402 D4 0.00009 0.00157 0.00009 0.00157 0.00402 D1 D2 D3 D4 D1 0.02736 D2 -0.02054 0.01922 D3 -0.01027 0.00843 0.00657 D4 0.01027 -0.00843 -0.00422 0.00657 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05737 0.06696 0.08968 0.15200 0.16000 Eigenvalues --- 0.28292 0.29539 0.34495 0.34813 RFO step: Lambda=-2.88599560D-06 EMin= 5.73704776D-02 Quartic linear search produced a step of 0.27905. Iteration 1 RMS(Cart)= 0.00179170 RMS(Int)= 0.00001277 Iteration 2 RMS(Cart)= 0.00000637 RMS(Int)= 0.00001153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001153 ClnCor: largest displacement from symmetrization is 1.28D-05 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38138 0.00054 0.00077 0.00217 0.00294 3.38432 R2 3.38138 0.00054 0.00077 0.00217 0.00294 3.38432 R3 2.05654 -0.00036 -0.00069 -0.00067 -0.00136 2.05517 R4 2.05654 -0.00036 -0.00069 -0.00067 -0.00136 2.05517 A1 1.98115 -0.00016 -0.00307 -0.00031 -0.00339 1.97776 A2 1.88591 -0.00010 -0.00076 0.00013 -0.00065 1.88525 A3 1.88591 -0.00005 -0.00076 0.00012 -0.00065 1.88525 A4 1.88591 -0.00010 -0.00076 0.00013 -0.00065 1.88525 A5 1.88591 -0.00005 -0.00076 0.00012 -0.00065 1.88525 A6 1.93992 0.00049 0.00648 -0.00019 0.00626 1.94618 D1 -2.15027 0.00031 0.00466 0.00022 0.00489 -2.14537 D2 2.15027 -0.00026 -0.00466 -0.00023 -0.00489 2.14537 D3 -2.06646 -0.00013 -0.00233 -0.00012 -0.00245 -2.06891 D4 2.06646 0.00013 0.00233 0.00012 0.00245 2.06891 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.004083 0.001800 NO RMS Displacement 0.001790 0.001200 NO Predicted change in Energy=-5.652855D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004637 0.000000 0.003279 2 17 0 -0.055459 0.000000 1.793175 3 17 0 1.672135 0.000000 -0.650012 4 1 0 -0.495071 -0.899002 -0.350068 5 1 0 -0.495071 0.899002 -0.350068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.790904 0.000000 3 Cl 1.790904 2.992281 0.000000 4 H 1.087551 2.365365 2.365365 0.000000 5 H 1.087551 2.365365 2.365365 1.798003 0.000000 Stoichiometry CH2Cl2 Framework group C2V[C2(C),SGV(Cl2),SGV'(H2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.767694 2 17 0 0.000000 1.496140 -0.216635 3 17 0 0.000000 -1.496140 -0.216635 4 1 0 0.899002 0.000000 1.379709 5 1 0 -0.899002 0.000000 1.379709 --------------------------------------------------------------------- Rotational constants (GHZ): 32.1861711 3.1949588 2.9619497 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 57 basis functions, 140 primitive gaussians, 57 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 132.7330514307 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 57 RedAO= T EigKep= 1.95D-02 NBF= 24 6 10 17 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 24 6 10 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/254257/Gau-25358.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 (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=2278515. 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) = -959.696354127 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0033 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 -0.000045422 0.000000000 -0.000032118 2 17 -0.000004610 0.000000000 0.000083936 3 17 0.000077599 0.000000000 -0.000032325 4 1 -0.000013783 -0.000016862 -0.000009746 5 1 -0.000013783 0.000016862 -0.000009746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083936 RMS 0.000034992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084043 RMS 0.000033045 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.85D-06 DEPred=-5.65D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 8.3427D-01 3.4631D-02 Trust test= 1.03D+00 RLast= 1.15D-02 DXMaxT set to 4.96D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.27817 R2 -0.01722 0.27817 R3 0.00795 0.00795 0.34714 R4 0.00795 0.00795 -0.00098 0.34714 A1 -0.02452 -0.02452 -0.01701 -0.01701 0.11069 A2 0.00659 0.00659 0.00001 0.00001 0.00377 A3 0.00299 0.00299 -0.00118 -0.00118 0.00155 A4 0.00659 0.00659 0.00001 0.00001 0.00377 A5 0.00299 0.00299 -0.00118 -0.00118 0.00155 A6 -0.01541 -0.01541 0.01149 0.01149 0.07489 D1 -0.02466 -0.02466 -0.00795 -0.00795 -0.01380 D2 0.02018 0.02018 0.00654 0.00654 0.01111 D3 0.01009 0.01009 0.00327 0.00327 0.00556 D4 -0.01009 -0.01009 -0.00327 -0.00327 -0.00556 A2 A3 A4 A5 A6 A2 0.16018 A3 0.00003 0.16042 A4 0.00018 0.00003 0.16018 A5 0.00003 0.00042 0.00003 0.16042 A6 -0.00165 0.00074 -0.00165 0.00074 0.11200 D1 -0.00107 0.00270 -0.00107 0.00270 0.01554 D2 0.00088 -0.00222 0.00088 -0.00222 -0.01262 D3 0.00044 -0.00111 0.00044 -0.00111 -0.00631 D4 -0.00044 0.00111 -0.00044 0.00111 0.00631 D1 D2 D3 D4 D1 0.02846 D2 -0.02151 0.02006 D3 -0.01075 0.00886 0.00678 D4 0.01075 -0.00886 -0.00443 0.00678 ITU= 1 1 1 0 Eigenvalues --- 0.05693 0.06682 0.09001 0.15337 0.16000 Eigenvalues --- 0.27095 0.29539 0.34813 0.34907 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.93612914D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03204 -0.03204 Iteration 1 RMS(Cart)= 0.00011607 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 1.33D-06 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38432 0.00008 0.00009 0.00024 0.00033 3.38465 R2 3.38432 0.00008 0.00009 0.00024 0.00033 3.38465 R3 2.05517 0.00002 -0.00004 0.00009 0.00005 2.05522 R4 2.05517 0.00002 -0.00004 0.00009 0.00005 2.05522 A1 1.97776 0.00000 -0.00011 0.00007 -0.00003 1.97772 A2 1.88525 0.00000 -0.00002 0.00001 -0.00001 1.88524 A3 1.88525 0.00000 -0.00002 0.00001 -0.00001 1.88524 A4 1.88525 0.00000 -0.00002 0.00001 -0.00001 1.88524 A5 1.88525 0.00000 -0.00002 0.00001 -0.00001 1.88524 A6 1.94618 -0.00001 0.00020 -0.00012 0.00008 1.94627 D1 -2.14537 0.00000 0.00016 -0.00010 0.00006 -2.14532 D2 2.14537 0.00000 -0.00016 0.00010 -0.00006 2.14532 D3 -2.06891 0.00000 -0.00008 0.00005 -0.00003 -2.06893 D4 2.06891 0.00000 0.00008 -0.00005 0.00003 2.06893 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000272 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-2.870636D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7909 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.7909 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.0876 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0876 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3172 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.0171 -DE/DX = 0.0 ! ! A3 A(2,1,5) 108.0171 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.0171 -DE/DX = 0.0 ! ! A5 A(3,1,5) 108.0171 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.5081 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -122.9209 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 122.9209 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -118.5395 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 118.5395 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004637 0.000000 0.003279 2 17 0 -0.055459 0.000000 1.793175 3 17 0 1.672135 0.000000 -0.650012 4 1 0 -0.495071 -0.899002 -0.350068 5 1 0 -0.495071 0.899002 -0.350068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.790904 0.000000 3 Cl 1.790904 2.992281 0.000000 4 H 1.087551 2.365365 2.365365 0.000000 5 H 1.087551 2.365365 2.365365 1.798003 0.000000 Stoichiometry CH2Cl2 Framework group C2V[C2(C),SGV(Cl2),SGV'(H2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.767694 2 17 0 0.000000 1.496140 -0.216635 3 17 0 0.000000 -1.496140 -0.216635 4 1 0 0.899002 0.000000 1.379709 5 1 0 -0.899002 0.000000 1.379709 --------------------------------------------------------------------- Rotational constants (GHZ): 32.1861711 3.1949588 2.9619497 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.55845-101.55845 -10.31472 -9.47522 -9.47521 Alpha occ. eigenvalues -- -7.23960 -7.23958 -7.22924 -7.22924 -7.22879 Alpha occ. eigenvalues -- -7.22878 -0.90535 -0.83021 -0.67268 -0.50279 Alpha occ. eigenvalues -- -0.46472 -0.44882 -0.33281 -0.32936 -0.31408 Alpha occ. eigenvalues -- -0.30967 Alpha virt. eigenvalues -- -0.01604 0.02849 0.09225 0.11572 0.34179 Alpha virt. eigenvalues -- 0.38591 0.41547 0.41586 0.42534 0.45739 Alpha virt. eigenvalues -- 0.47123 0.50317 0.50865 0.51692 0.61570 Alpha virt. eigenvalues -- 0.79020 0.80354 0.81827 0.86178 0.86224 Alpha virt. eigenvalues -- 0.86525 0.88261 0.89776 0.94979 1.01483 Alpha virt. eigenvalues -- 1.03993 1.10856 1.30865 1.68176 1.71229 Alpha virt. eigenvalues -- 2.09394 2.11797 2.18652 4.01008 4.25923 Alpha virt. eigenvalues -- 4.29458 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.270512 0.219648 0.219648 0.367495 0.367495 2 Cl 0.219648 16.955147 -0.062016 -0.046612 -0.046612 3 Cl 0.219648 -0.062016 16.955147 -0.046612 -0.046612 4 H 0.367495 -0.046612 -0.046612 0.515787 -0.032013 5 H 0.367495 -0.046612 -0.046612 -0.032013 0.515787 Mulliken charges: 1 1 C -0.444798 2 Cl -0.019556 3 Cl -0.019556 4 H 0.241954 5 H 0.241954 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039111 2 Cl -0.019556 3 Cl -0.019556 Electronic spatial extent (au): = 379.8922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8525 Tot= 1.8525 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.1858 YY= -33.9678 ZZ= -29.5581 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3847 YY= -2.3972 ZZ= 2.0125 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.6708 XYY= 0.0000 XXY= 0.0000 XXZ= 1.8356 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.0697 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.5730 YYYY= -359.2214 ZZZZ= -70.5607 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.1254 XXZZ= -16.6580 YYZZ= -71.3687 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.327330514307D+02 E-N=-2.543690558229D+03 KE= 9.565091075951D+02 Symmetry A1 KE= 4.481549954445D+02 Symmetry A2 KE= 4.585517564513D+01 Symmetry B1 KE= 4.783798490845D+01 Symmetry B2 KE= 4.146609515970D+02 B after Tr= 0.029696 0.000000 0.020998 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 Cl,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 Variables: B1=1.7909044 B2=1.7909044 B3=1.08755078 B4=1.08755078 A1=113.31721585 A2=108.0170679 A3=108.0170679 D1=119.62793367 D2=-119.62793367 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C1H2Cl2\BESSELMAN\12-Apr-201 8\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\CH2Cl2 DCM\\0,1\C,0 .0046372611,0.,0.003279039\Cl,-0.0554589342,0.,1.793174854\Cl,1.672135 1538,0.,-0.6500121356\H,-0.4950710724,-0.8990017078,-0.3500681122\H,-0 .4950710724,0.8990017078,-0.3500681122\\Version=EM64L-G09RevD.01\State =1-A1\HF=-959.6963541\RMSD=1.969e-09\RMSF=3.499e-05\Dipole=-0.5951011, 0.,-0.4208\Quadrupole=0.4033966,0.2860488,-0.6894454,0.,1.545512,0.\PG =C02V [C2(C1),SGV(Cl2),SGV'(H2)]\\@ CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 0 minutes 54.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 12 21:22:24 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-13362/254257/Gau-25358.chk" ---------- CH2Cl2 DCM ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0046372612,0.,0.0032790389 Cl,0,-0.0554589341,0.,1.7931748538 Cl,0,1.672135154,0.,-0.6500121358 H,0,-0.4950710723,-0.8990017078,-0.3500681124 H,0,-0.4950710723,0.8990017078,-0.3500681124 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7909 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.7909 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0876 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.0876 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3172 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.0171 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 108.0171 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.0171 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 108.0171 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.5081 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -122.9209 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 122.9209 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -118.5395 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 118.5395 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 0.004637 0.000000 0.003279 2 17 0 -0.055459 0.000000 1.793175 3 17 0 1.672135 0.000000 -0.650012 4 1 0 -0.495071 -0.899002 -0.350068 5 1 0 -0.495071 0.899002 -0.350068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.790904 0.000000 3 Cl 1.790904 2.992281 0.000000 4 H 1.087551 2.365365 2.365365 0.000000 5 H 1.087551 2.365365 2.365365 1.798003 0.000000 Stoichiometry CH2Cl2 Framework group C2V[C2(C),SGV(Cl2),SGV'(H2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.767694 2 17 0 0.000000 1.496140 -0.216635 3 17 0 0.000000 -1.496140 -0.216635 4 1 0 0.899002 0.000000 1.379709 5 1 0 -0.899002 0.000000 1.379709 --------------------------------------------------------------------- Rotational constants (GHZ): 32.1861711 3.1949588 2.9619497 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 57 basis functions, 140 primitive gaussians, 57 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 132.7330514307 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 57 RedAO= T EigKep= 1.95D-02 NBF= 24 6 10 17 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 24 6 10 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/254257/Gau-25358.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 (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=2278515. 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) = -959.696354127 A.U. after 1 cycles NFock= 1 Conv=0.58D-09 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 57 NOA= 21 NOB= 21 NVA= 36 NVB= 36 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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=2249198. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 6.30D-15 8.33D-09 XBig12= 3.34D+01 3.30D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 6.30D-15 8.33D-09 XBig12= 3.72D+00 7.55D-01. 12 vectors produced by pass 2 Test12= 6.30D-15 8.33D-09 XBig12= 4.56D-02 9.35D-02. 12 vectors produced by pass 3 Test12= 6.30D-15 8.33D-09 XBig12= 5.15D-04 8.47D-03. 12 vectors produced by pass 4 Test12= 6.30D-15 8.33D-09 XBig12= 7.65D-07 2.33D-04. 12 vectors produced by pass 5 Test12= 6.30D-15 8.33D-09 XBig12= 4.94D-10 6.22D-06. 3 vectors produced by pass 6 Test12= 6.30D-15 8.33D-09 XBig12= 5.12D-13 1.99D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 75 with 12 vectors. Isotropic polarizability for W= 0.000000 29.53 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 (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.55845-101.55845 -10.31472 -9.47522 -9.47521 Alpha occ. eigenvalues -- -7.23960 -7.23958 -7.22924 -7.22924 -7.22879 Alpha occ. eigenvalues -- -7.22878 -0.90535 -0.83021 -0.67268 -0.50279 Alpha occ. eigenvalues -- -0.46472 -0.44882 -0.33281 -0.32936 -0.31408 Alpha occ. eigenvalues -- -0.30967 Alpha virt. eigenvalues -- -0.01604 0.02849 0.09225 0.11572 0.34179 Alpha virt. eigenvalues -- 0.38591 0.41547 0.41586 0.42534 0.45739 Alpha virt. eigenvalues -- 0.47123 0.50317 0.50865 0.51692 0.61570 Alpha virt. eigenvalues -- 0.79020 0.80354 0.81827 0.86178 0.86224 Alpha virt. eigenvalues -- 0.86525 0.88261 0.89776 0.94979 1.01483 Alpha virt. eigenvalues -- 1.03993 1.10856 1.30865 1.68176 1.71229 Alpha virt. eigenvalues -- 2.09394 2.11797 2.18652 4.01008 4.25923 Alpha virt. eigenvalues -- 4.29458 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.270512 0.219648 0.219648 0.367495 0.367495 2 Cl 0.219648 16.955147 -0.062016 -0.046612 -0.046612 3 Cl 0.219648 -0.062016 16.955147 -0.046612 -0.046612 4 H 0.367495 -0.046612 -0.046612 0.515787 -0.032013 5 H 0.367495 -0.046612 -0.046612 -0.032013 0.515787 Mulliken charges: 1 1 C -0.444798 2 Cl -0.019556 3 Cl -0.019556 4 H 0.241954 5 H 0.241954 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039111 2 Cl -0.019556 3 Cl -0.019556 APT charges: 1 1 C 0.697648 2 Cl -0.324124 3 Cl -0.324124 4 H -0.024700 5 H -0.024700 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.648249 2 Cl -0.324124 3 Cl -0.324124 Electronic spatial extent (au): = 379.8922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8525 Tot= 1.8525 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.1858 YY= -33.9678 ZZ= -29.5581 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3847 YY= -2.3972 ZZ= 2.0125 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.6708 XYY= 0.0000 XXY= 0.0000 XXZ= 1.8356 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.0697 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.5730 YYYY= -359.2214 ZZZZ= -70.5607 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.1254 XXZZ= -16.6580 YYZZ= -71.3687 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.327330514307D+02 E-N=-2.543690557585D+03 KE= 9.565091073154D+02 Symmetry A1 KE= 4.481549953291D+02 Symmetry A2 KE= 4.585517561412D+01 Symmetry B1 KE= 4.783798486034D+01 Symmetry B2 KE= 4.146609515118D+02 Exact polarizability: 20.241 0.000 42.679 0.000 0.000 25.684 Approx polarizability: 27.268 0.000 59.513 0.000 0.000 36.372 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -7.7417 -6.9646 -0.0018 -0.0006 0.0020 6.3434 Low frequencies --- 283.2887 704.7318 728.2759 Diagonal vibrational polarizability: 0.0690594 9.0186172 1.0315450 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 A1 B2 Frequencies -- 283.2887 704.7318 728.2758 Red. masses -- 19.2228 7.4470 8.6350 Frc consts -- 0.9089 2.1791 2.6984 IR Inten -- 0.6009 14.8579 161.0395 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.41 0.00 0.00 0.63 0.00 0.72 0.00 2 17 0.00 0.48 0.08 0.00 0.13 -0.12 0.00 -0.14 0.10 3 17 0.00 -0.48 0.08 0.00 -0.13 -0.12 0.00 -0.14 -0.10 4 1 -0.01 0.00 -0.42 0.08 0.00 0.52 0.00 0.46 0.00 5 1 0.01 0.00 -0.42 -0.08 0.00 0.52 0.00 0.46 0.00 4 5 6 B1 A2 B2 Frequencies -- 914.2364 1196.3085 1321.0486 Red. masses -- 1.3551 1.0180 1.1069 Frc consts -- 0.6673 0.8584 1.1381 IR Inten -- 2.1071 0.0000 54.9690 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 2 17 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 3 17 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 4 1 -0.26 0.00 0.65 0.00 0.71 0.00 0.00 0.70 0.00 5 1 -0.26 0.00 -0.65 0.00 -0.71 0.00 0.00 0.70 0.00 7 8 9 A1 A1 B1 Frequencies -- 1489.5683 3145.1101 3224.1747 Red. masses -- 1.0753 1.0535 1.1177 Frc consts -- 1.4058 6.1400 6.8458 IR Inten -- 0.0801 8.8136 0.4703 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 -0.06 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 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.41 0.00 -0.57 0.60 0.00 0.38 -0.59 0.00 -0.39 5 1 -0.41 0.00 -0.57 -0.60 0.00 0.38 -0.59 0.00 0.39 ------------------- - 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 17 and mass 34.96885 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 83.95336 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 56.071945 564.871519 609.308530 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 0.000000 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.54469 0.15333 0.14215 Rotational constants (GHZ): 32.18617 3.19496 2.96195 Zero-point vibrational energy 77797.6 (Joules/Mol) 18.59407 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.59 1013.95 1047.83 1315.38 1721.22 (Kelvin) 1900.69 2143.15 4525.11 4638.86 Zero-point correction= 0.029632 (Hartree/Particle) Thermal correction to Energy= 0.033202 Thermal correction to Enthalpy= 0.034146 Thermal correction to Gibbs Free Energy= 0.003457 Sum of electronic and zero-point Energies= -959.666723 Sum of electronic and thermal Energies= -959.663152 Sum of electronic and thermal Enthalpies= -959.662208 Sum of electronic and thermal Free Energies= -959.692897 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 20.834 10.167 64.590 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.197 Rotational 0.889 2.981 23.094 Vibrational 19.057 4.205 2.300 Vibration 1 0.682 1.705 1.514 Q Log10(Q) Ln(Q) Total Bot 0.256979D-01 -1.590103 -3.661348 Total V=0 0.109504D+13 12.039430 27.721812 Vib (Bot) 0.341823D-13 -13.466198 -31.007067 Vib (Bot) 1 0.677495D+00 -0.169094 -0.389353 Vib (V=0) 0.145658D+01 0.163335 0.376093 Vib (V=0) 1 0.134202D+01 0.127759 0.294177 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.302352D+08 7.480512 17.224516 Rotational 0.248647D+05 4.395583 10.121203 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045420 0.000000000 -0.000032117 2 17 -0.000004610 0.000000000 0.000083937 3 17 0.000077600 0.000000000 -0.000032325 4 1 -0.000013784 -0.000016863 -0.000009747 5 1 -0.000013784 0.000016863 -0.000009747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083937 RMS 0.000034992 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000084044 RMS 0.000033046 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 0.20611 R2 0.03134 0.20611 R3 0.00483 0.00483 0.35734 R4 0.00483 0.00483 0.00239 0.35734 A1 0.00292 0.00292 0.00180 0.00167 0.03159 A2 0.00999 -0.00105 -0.00250 -0.00334 -0.00974 A3 0.01846 -0.01208 -0.00316 -0.00228 -0.01763 A4 -0.00105 0.00999 -0.00250 -0.00334 -0.00974 A5 -0.01208 0.01846 -0.00316 -0.00228 -0.01763 A6 -0.01906 -0.01906 0.00998 0.01004 0.02459 D1 -0.00888 -0.00888 0.00081 0.00198 -0.02657 D2 0.00735 0.00735 -0.00160 -0.00071 0.01714 D3 -0.01263 0.01998 -0.00080 -0.00036 0.00857 D4 -0.01998 0.01263 0.00080 0.00036 -0.00857 A2 A3 A4 A5 A6 A2 0.04618 A3 -0.03019 0.08835 A4 0.00102 0.02132 0.04618 A5 0.02132 -0.03607 -0.03019 0.08835 A6 -0.03003 -0.02720 -0.03003 -0.02720 0.09435 D1 -0.01645 0.02663 -0.01645 0.02663 0.00618 D2 -0.01709 0.00995 -0.01709 0.00995 -0.00279 D3 -0.02006 -0.00243 0.00297 0.01237 -0.00139 D4 -0.00297 -0.01237 0.02006 0.00243 0.00139 D1 D2 D3 D4 D1 0.05181 D2 -0.00029 0.03263 D3 -0.00015 0.01631 0.02688 D4 0.00015 -0.01631 0.01056 0.02688 ITU= 0 Eigenvalues --- 0.04465 0.06694 0.11028 0.13860 0.13957 Eigenvalues --- 0.19757 0.24609 0.35497 0.36144 Angle between quadratic step and forces= 16.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.49D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38432 0.00008 0.00000 0.00036 0.00036 3.38468 R2 3.38432 0.00008 0.00000 0.00036 0.00036 3.38468 R3 2.05517 0.00002 0.00000 0.00005 0.00005 2.05523 R4 2.05517 0.00002 0.00000 0.00005 0.00005 2.05523 A1 1.97776 0.00000 0.00000 -0.00003 -0.00003 1.97773 A2 1.88525 0.00000 0.00000 -0.00001 -0.00001 1.88525 A3 1.88525 0.00000 0.00000 -0.00001 -0.00001 1.88525 A4 1.88525 0.00000 0.00000 -0.00001 -0.00001 1.88525 A5 1.88525 0.00000 0.00000 -0.00001 -0.00001 1.88525 A6 1.94618 -0.00001 0.00000 0.00006 0.00006 1.94625 D1 -2.14537 0.00000 0.00000 0.00004 0.00004 -2.14533 D2 2.14537 0.00000 0.00000 -0.00004 -0.00004 2.14533 D3 -2.06891 0.00000 0.00000 -0.00002 -0.00002 -2.06893 D4 2.06891 0.00000 0.00000 0.00002 0.00002 2.06893 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000302 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-3.124303D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7909 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.7909 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.0876 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0876 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3172 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.0171 -DE/DX = 0.0 ! ! A3 A(2,1,5) 108.0171 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.0171 -DE/DX = 0.0 ! ! A5 A(3,1,5) 108.0171 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.5081 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -122.9209 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 122.9209 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -118.5395 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 118.5395 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C1H2Cl2\BESSELMAN\12-Apr-201 8\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\CH2Cl2 DCM\\0,1\C,0.0046372612,0.,0.0032790389\Cl,-0.0554589341,0 .,1.7931748538\Cl,1.672135154,0.,-0.6500121358\H,-0.4950710723,-0.8990 017078,-0.3500681124\H,-0.4950710723,0.8990017078,-0.3500681124\\Versi on=EM64L-G09RevD.01\State=1-A1\HF=-959.6963541\RMSD=5.757e-10\RMSF=3.4 99e-05\ZeroPoint=0.0296315\Thermal=0.0332017\Dipole=-0.5951011,0.,-0.4 208\DipoleDeriv=0.7869435,0.,-0.4779978,0.,0.1810625,0.,-0.4779978,0., 1.124939,-0.1853418,0.,0.0672745,0.,-0.1236918,0.,0.2183007,0.,-0.6633 391,-0.5204807,0.,0.3367902,0.,-0.1236918,0.,0.185764,0.,-0.3282003,-0 .0405605,-0.0460918,0.0369665,-0.0395237,0.0331606,-0.0279475,0.036966 5,-0.0325918,-0.0666998,-0.0405605,0.0460918,0.0369665,0.0395237,0.033 1606,0.0279475,0.0369665,0.0325918,-0.0666998\Polar=31.3489598,0.,20.2 414399,-8.0116359,0.,37.0140419\PG=C02V [C2(C1),SGV(Cl2),SGV'(H2)]\NIm ag=0\\0.36627424,0.,0.60301874,0.08681335,0.,0.30488793,-0.03178831,0. ,-0.00355917,0.02879975,0.,-0.03972199,0.,0.,0.02311581,-0.02313217,0. ,-0.13125310,-0.00357070,0.,0.20608217,-0.12858973,0.,0.01109230,-0.00 470419,0.,0.02442164,0.18413980,0.,-0.03972199,0.,0.,0.00363858,0.,0., 0.02311581,0.03066530,0.,-0.03445167,0.02546381,0.,-0.02234136,-0.0584 9170,0.,0.05074212,-0.10294810,-0.10994403,-0.04717324,0.00384638,0.00 100817,0.00114061,-0.02542294,-0.01775784,0.00118130,0.11397027,-0.108 95859,-0.26178738,-0.07704536,0.00225656,0.00648380,0.00386558,0.00439 669,0.00648380,0.00083898,0.11449952,0.26613141,-0.04717324,-0.0777421 7,-0.06959158,-0.00916697,-0.01919148,-0.02624386,0.01148888,0.0073476 8,0.00302546,0.03988972,0.08096339,0.08576398,-0.10294810,0.10994403,- 0.04717324,0.00384638,-0.00100817,0.00114061,-0.02542294,0.01775784,0. 00118130,0.01055439,-0.01219418,0.00496161,0.11397027,0.10895859,-0.26 178738,0.07704536,-0.00225656,0.00648380,-0.00386558,-0.00439669,0.006 48380,-0.00083898,0.01219418,-0.01731163,0.00862259,-0.11449952,0.2661 3141,-0.04717324,0.07774217,-0.06959158,-0.00916697,0.01919148,-0.0262 4386,0.01148888,-0.00734768,0.00302546,0.00496161,-0.00862259,0.007046 00,0.03988972,-0.08096339,0.08576398\\0.00004542,0.,0.00003212,0.00000 461,0.,-0.00008394,-0.00007760,0.,0.00003233,0.00001378,0.00001686,0.0 0000975,0.00001378,-0.00001686,0.00000975\\\@ NOTHING PUZZLES ME MORE THAN TIME AND SPACE; AND YET NOTHING TROUBLES ME LESS -- CHARLES LAMB (1810) Job cpu time: 0 days 0 hours 0 minutes 30.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 12 21:22:27 2018.