Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/535863/Gau-15241.inp" -scrdir="/scratch/webmo-13362/535863/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15242. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 21-Oct-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- C3H7Cl propyl chloride ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 Cl 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 H 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.54 B2 1.54 B3 1.76 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 D1 180. D2 -60. D3 60. D4 120. D5 -120. D6 180. D7 -60. D8 60. 9 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,9) 1.09 estimate D2E/DX2 ! ! R3 R(1,10) 1.09 estimate D2E/DX2 ! ! R4 R(1,11) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,7) 1.09 estimate D2E/DX2 ! ! R7 R(2,8) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.76 estimate D2E/DX2 ! ! R9 R(3,5) 1.09 estimate D2E/DX2 ! ! R10 R(3,6) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.4712 estimate D2E/DX2 ! ! A4 A(9,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(9,1,11) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,11) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A12 A(7,2,8) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A18 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(9,1,2,7) -60.0 estimate D2E/DX2 ! ! D3 D(9,1,2,8) 60.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,7) 60.0 estimate D2E/DX2 ! ! D6 D(10,1,2,8) -180.0 estimate D2E/DX2 ! ! D7 D(11,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(11,1,2,7) 180.0 estimate D2E/DX2 ! ! D9 D(11,1,2,8) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,6) 60.0 estimate D2E/DX2 ! ! D13 D(7,2,3,4) 60.0 estimate D2E/DX2 ! ! D14 D(7,2,3,5) 180.0 estimate D2E/DX2 ! ! D15 D(7,2,3,6) -60.0 estimate D2E/DX2 ! ! D16 D(8,2,3,4) -60.0 estimate D2E/DX2 ! ! D17 D(8,2,3,5) 60.0 estimate D2E/DX2 ! ! D18 D(8,2,3,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 56 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 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 17 0 1.451926 0.000000 3.813333 5 1 0 1.965757 -0.889981 1.690000 6 1 0 1.965757 0.889981 1.690000 7 1 0 -0.513831 0.889981 1.903333 8 1 0 -0.513831 -0.889981 1.903333 9 1 0 -1.027662 0.000000 -0.363333 10 1 0 0.513831 0.889981 -0.363333 11 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 Cl 4.080392 2.697431 1.760000 0.000000 5 H 2.740870 2.163046 1.090000 2.358948 0.000000 6 H 2.740870 2.163046 1.090000 2.358948 1.779963 7 H 2.163046 1.090000 2.163046 2.881730 3.059760 8 H 2.163046 1.090000 2.163046 2.881730 2.488748 9 H 1.090000 2.163046 3.462461 4.857252 3.737486 10 H 1.090000 2.163046 2.740870 4.372257 3.080996 11 H 1.090000 2.163046 2.740870 4.372257 2.514809 6 7 8 9 10 6 H 0.000000 7 H 2.488748 0.000000 8 H 3.059760 1.779963 0.000000 9 H 3.737486 2.488748 2.488748 0.000000 10 H 2.514809 2.488748 3.059760 1.779963 0.000000 11 H 3.080996 3.059760 2.488748 1.779963 1.779963 11 11 H 0.000000 Stoichiometry C3H7Cl Framework group CS[SG(C3HCl),X(H6)] Deg. of freedom 16 Full point group CS NOp 2 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 0.864242 2.201984 0.000000 2 6 0 0.864242 0.661984 0.000000 3 6 0 -0.587684 0.148651 -0.000000 4 17 0 -0.587684 -1.611349 -0.000000 5 1 0 -1.101515 0.511984 0.889981 6 1 0 -1.101515 0.511984 -0.889981 7 1 0 1.378073 0.298651 -0.889981 8 1 0 1.378073 0.298651 0.889981 9 1 0 1.891903 2.565317 0.000000 10 1 0 0.350411 2.565317 -0.889981 11 1 0 0.350411 2.565317 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 25.2723699 2.4379643 2.3213019 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 23 symmetry adapted basis functions of A" symmetry. 78 basis functions, 164 primitive gaussians, 78 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 159.7136802180 Hartrees. NAtoms= 11 NActive= 11 NUniq= 8 SFac= 1.89D+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= 78 RedAO= T EigKep= 5.50D-03 NBF= 55 23 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 55 23 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=15577915. 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) = -578.737321551 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0044 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.52918 -10.24058 -10.19412 -10.18441 -9.44658 Alpha occ. eigenvalues -- -7.21038 -7.20065 -7.20062 -0.86302 -0.77390 Alpha occ. eigenvalues -- -0.66784 -0.59966 -0.48985 -0.44449 -0.42735 Alpha occ. eigenvalues -- -0.41765 -0.36731 -0.35762 -0.35337 -0.29206 Alpha occ. eigenvalues -- -0.28723 Alpha virt. eigenvalues -- 0.04350 0.09586 0.12547 0.13165 0.15158 Alpha virt. eigenvalues -- 0.17376 0.18055 0.18413 0.20886 0.22836 Alpha virt. eigenvalues -- 0.40011 0.43804 0.46517 0.46776 0.51038 Alpha virt. eigenvalues -- 0.52233 0.53841 0.57460 0.59236 0.64561 Alpha virt. eigenvalues -- 0.67715 0.70535 0.78942 0.84237 0.87050 Alpha virt. eigenvalues -- 0.87228 0.89719 0.90468 0.91009 0.91335 Alpha virt. eigenvalues -- 0.93787 0.96894 1.00061 1.03063 1.11282 Alpha virt. eigenvalues -- 1.16713 1.39978 1.45565 1.50622 1.59396 Alpha virt. eigenvalues -- 1.74896 1.89421 1.89760 1.95697 2.03205 Alpha virt. eigenvalues -- 2.09353 2.21343 2.21593 2.31429 2.34331 Alpha virt. eigenvalues -- 2.38564 2.53831 2.67416 4.09165 4.22430 Alpha virt. eigenvalues -- 4.32304 4.45360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.083214 0.346296 -0.042995 0.006213 -0.002331 -0.002331 2 C 0.346296 5.021654 0.358589 -0.068254 -0.037963 -0.037963 3 C -0.042995 0.358589 5.168195 0.228575 0.370426 0.370426 4 Cl 0.006213 -0.068254 0.228575 16.995779 -0.046007 -0.046007 5 H -0.002331 -0.037963 0.370426 -0.046007 0.562273 -0.036916 6 H -0.002331 -0.037963 0.370426 -0.046007 -0.036916 0.562273 7 H -0.037236 0.385022 -0.041583 0.001801 0.005382 -0.005370 8 H -0.037236 0.385022 -0.041583 0.001801 -0.005370 0.005382 9 H 0.377621 -0.028133 0.004285 -0.000203 -0.000080 -0.000080 10 H 0.379115 -0.036217 -0.005316 0.000017 -0.000480 0.005317 11 H 0.379115 -0.036217 -0.005316 0.000017 0.005317 -0.000480 7 8 9 10 11 1 C -0.037236 -0.037236 0.377621 0.379115 0.379115 2 C 0.385022 0.385022 -0.028133 -0.036217 -0.036217 3 C -0.041583 -0.041583 0.004285 -0.005316 -0.005316 4 Cl 0.001801 0.001801 -0.000203 0.000017 0.000017 5 H 0.005382 -0.005370 -0.000080 -0.000480 0.005317 6 H -0.005370 0.005382 -0.000080 0.005317 -0.000480 7 H 0.569622 -0.033029 -0.002825 -0.004374 0.005098 8 H -0.033029 0.569622 -0.002825 0.005098 -0.004374 9 H -0.002825 -0.002825 0.552164 -0.028083 -0.028083 10 H -0.004374 0.005098 -0.028083 0.568147 -0.031221 11 H 0.005098 -0.004374 -0.028083 -0.031221 0.568147 Mulliken charges: 1 1 C -0.449447 2 C -0.251837 3 C -0.363704 4 Cl -0.073732 5 H 0.185748 6 H 0.185748 7 H 0.157493 8 H 0.157493 9 H 0.156242 10 H 0.147998 11 H 0.147998 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002791 2 C 0.063149 3 C 0.007792 4 Cl -0.073732 Electronic spatial extent (au): = 532.2144 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2908 Y= 2.0962 Z= 0.0000 Tot= 2.1162 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.6808 YY= -35.2790 ZZ= -32.3668 XY= -1.0179 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7614 YY= -1.8368 ZZ= 1.0754 XY= -1.0179 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4595 YYY= -7.2768 ZZZ= 0.0000 XYY= 0.6109 XXY= 0.6637 XXZ= -0.0000 XZZ= -1.0978 YZZ= -0.2771 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -160.1118 YYYY= -488.5125 ZZZZ= -54.0495 XXXY= -85.8250 XXXZ= 0.0000 YYYX= -88.0183 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -108.9402 XXZZ= -34.9407 YYZZ= -91.0169 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -30.8465 N-N= 1.597136802180D+02 E-N=-1.686852957239D+03 KE= 5.762145717608D+02 Symmetry A' KE= 5.244726193967D+02 Symmetry A" KE= 5.174195236415D+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 -0.002131496 -0.000000000 0.013096221 2 6 0.012293046 0.000000000 -0.012189495 3 6 -0.019171819 0.000000000 -0.019362570 4 17 0.006295808 -0.000000000 0.022119799 5 1 0.003905828 -0.001116727 0.001897535 6 1 0.003905828 0.001116727 0.001897535 7 1 -0.002655449 0.000869246 0.003980606 8 1 -0.002655449 -0.000869246 0.003980606 9 1 -0.001444462 0.000000000 -0.004621159 10 1 0.000829082 0.001957957 -0.005399539 11 1 0.000829082 -0.001957957 -0.005399539 ------------------------------------------------------------------- Cartesian Forces: Max 0.022119799 RMS 0.007638523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022120310 RMS 0.004809399 Search for a local minimum. Step number 1 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.03840 0.04896 0.05720 Eigenvalues --- 0.05720 0.05720 0.05976 0.07655 0.11701 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21948 0.22461 0.28519 0.28519 0.29539 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 RFO step: Lambda=-4.69326413D-03 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03760863 RMS(Int)= 0.00058487 Iteration 2 RMS(Cart)= 0.00050620 RMS(Int)= 0.00028736 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00028736 ClnCor: largest displacement from symmetrization is 1.70D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00233 0.00000 0.00802 0.00802 2.91820 R2 2.05980 0.00290 0.00000 0.00822 0.00822 2.06803 R3 2.05980 0.00379 0.00000 0.01074 0.01074 2.07054 R4 2.05980 0.00379 0.00000 0.01074 0.01074 2.07054 R5 2.91018 -0.00259 0.00000 -0.00894 -0.00894 2.90124 R6 2.05980 0.00329 0.00000 0.00932 0.00932 2.06912 R7 2.05980 0.00329 0.00000 0.00932 0.00932 2.06912 R8 3.32592 0.02212 0.00000 0.07371 0.07371 3.39963 R9 2.05980 0.00212 0.00000 0.00601 0.00601 2.06581 R10 2.05980 0.00212 0.00000 0.00601 0.00601 2.06581 A1 1.91063 0.00366 0.00000 0.02102 0.02074 1.93137 A2 1.91063 0.00468 0.00000 0.02905 0.02864 1.93927 A3 1.91063 0.00468 0.00000 0.02905 0.02864 1.93927 A4 1.91063 -0.00432 0.00000 -0.02747 -0.02773 1.88290 A5 1.91063 -0.00432 0.00000 -0.02747 -0.02773 1.88290 A6 1.91063 -0.00438 0.00000 -0.02418 -0.02468 1.88595 A7 1.91063 0.00553 0.00000 0.03419 0.03392 1.94456 A8 1.91063 -0.00021 0.00000 0.01186 0.01191 1.92254 A9 1.91063 -0.00021 0.00000 0.01186 0.01191 1.92254 A10 1.91063 -0.00213 0.00000 -0.01179 -0.01233 1.89830 A11 1.91063 -0.00213 0.00000 -0.01179 -0.01233 1.89830 A12 1.91063 -0.00084 0.00000 -0.03433 -0.03460 1.87603 A13 1.91063 0.01341 0.00000 0.05849 0.05779 1.96842 A14 1.91063 0.00247 0.00000 0.01847 0.01806 1.92869 A15 1.91063 0.00247 0.00000 0.01847 0.01806 1.92869 A16 1.91063 -0.00752 0.00000 -0.03665 -0.03732 1.87331 A17 1.91063 -0.00752 0.00000 -0.03665 -0.03732 1.87331 A18 1.91063 -0.00331 0.00000 -0.02213 -0.02223 1.88840 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04720 0.00065 0.00000 0.01376 0.01393 -1.03327 D3 1.04720 -0.00065 0.00000 -0.01376 -0.01393 1.03327 D4 -1.04720 -0.00018 0.00000 -0.00298 -0.00304 -1.05024 D5 1.04720 0.00046 0.00000 0.01078 0.01088 1.05808 D6 3.14159 -0.00083 0.00000 -0.01674 -0.01697 3.12462 D7 1.04720 0.00018 0.00000 0.00298 0.00304 1.05024 D8 3.14159 0.00083 0.00000 0.01674 0.01697 -3.12462 D9 -1.04720 -0.00046 0.00000 -0.01078 -0.01088 -1.05808 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.04720 0.00051 0.00000 0.00224 0.00239 -1.04481 D12 1.04720 -0.00051 0.00000 -0.00224 -0.00239 1.04481 D13 1.04720 -0.00182 0.00000 -0.02824 -0.02807 1.01913 D14 3.14159 -0.00131 0.00000 -0.02600 -0.02567 3.11592 D15 -1.04720 -0.00234 0.00000 -0.03048 -0.03046 -1.07765 D16 -1.04720 0.00182 0.00000 0.02824 0.02807 -1.01913 D17 1.04720 0.00234 0.00000 0.03048 0.03046 1.07765 D18 3.14159 0.00131 0.00000 0.02600 0.02567 -3.11592 Item Value Threshold Converged? Maximum Force 0.022120 0.000450 NO RMS Force 0.004809 0.000300 NO Maximum Displacement 0.108193 0.001800 NO RMS Displacement 0.037520 0.001200 NO Predicted change in Energy=-2.411056D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011398 0.000000 -0.016993 2 6 0 0.004862 -0.000000 1.527166 3 6 0 1.439959 0.000000 2.072643 4 17 0 1.501816 -0.000000 3.870586 5 1 0 1.980565 -0.885508 1.728168 6 1 0 1.980565 0.885508 1.728168 7 1 0 -0.517431 0.882938 1.909928 8 1 0 -0.517431 -0.882938 1.909928 9 1 0 -1.039386 -0.000000 -0.392289 10 1 0 0.492792 0.886748 -0.416986 11 1 0 0.492792 -0.886748 -0.416986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544245 0.000000 3 C 2.544212 1.535268 0.000000 4 Cl 4.171702 2.780736 1.799007 0.000000 5 H 2.792423 2.174380 1.093180 2.367125 0.000000 6 H 2.792423 2.174380 1.093180 2.367125 1.771016 7 H 2.179146 1.094932 2.153469 2.949766 3.066011 8 H 2.179146 1.094932 2.153469 2.949766 2.504601 9 H 1.094352 2.185122 3.496146 4.962843 3.794807 10 H 1.095684 2.191831 2.807436 4.493076 3.155320 11 H 1.095684 2.191831 2.807436 4.493076 2.610585 6 7 8 9 10 6 H 0.000000 7 H 2.504601 0.000000 8 H 3.066011 1.765875 0.000000 9 H 3.794807 2.520361 2.520361 0.000000 10 H 2.610585 2.536749 3.093036 1.770452 0.000000 11 H 3.155320 3.093036 2.536749 1.770452 1.773497 11 11 H 0.000000 Stoichiometry C3H7Cl Framework group CS[SG(C3HCl),X(H6)] Deg. of freedom 16 Full point group CS NOp 2 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 2.394272 -0.281842 0.000000 2 6 0 0.898611 -0.666142 0.000000 3 6 0 0.000000 0.578666 0.000000 4 17 0 -1.752596 0.172667 0.000000 5 1 0 0.192676 1.190053 0.885508 6 1 0 0.192676 1.190053 -0.885508 7 1 0 0.664210 -1.269759 -0.882938 8 1 0 0.664210 -1.269759 0.882938 9 1 0 3.023051 -1.177523 0.000000 10 1 0 2.650004 0.308753 -0.886748 11 1 0 2.650004 0.308753 0.886748 --------------------------------------------------------------------- Rotational constants (GHZ): 25.9871946 2.3232828 2.2214310 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 23 symmetry adapted basis functions of A" symmetry. 78 basis functions, 164 primitive gaussians, 78 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 157.4468528710 Hartrees. NAtoms= 11 NActive= 11 NUniq= 8 SFac= 1.89D+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= 78 RedAO= T EigKep= 5.76D-03 NBF= 55 23 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 55 23 Initial guess from the checkpoint file: "/scratch/webmo-13362/535863/Gau-15242.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.791779 0.000000 0.000000 0.610808 Ang= 75.30 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=15577915. 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) = -578.739813017 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0046 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 0.001057728 0.000000000 0.006340571 2 6 0.004742295 -0.000000000 -0.001463534 3 6 -0.004626385 0.000000000 -0.012598434 4 17 -0.000201346 0.000000000 0.004923175 5 1 0.000720971 -0.000242584 0.001665888 6 1 0.000720971 0.000242584 0.001665888 7 1 -0.001188136 0.000020695 0.000258489 8 1 -0.001188136 -0.000020695 0.000258489 9 1 -0.000335604 0.000000000 0.000111046 10 1 0.000148821 0.000183009 -0.000580788 11 1 0.000148821 -0.000183009 -0.000580788 ------------------------------------------------------------------- Cartesian Forces: Max 0.012598434 RMS 0.002917717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005300448 RMS 0.001475649 Search for a local minimum. Step number 2 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.49D-03 DEPred=-2.41D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 5.0454D-01 4.8862D-01 Trust test= 1.03D+00 RLast= 1.63D-01 DXMaxT set to 4.89D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.03577 0.04690 0.05277 Eigenvalues --- 0.05407 0.05474 0.05777 0.08140 0.11997 Eigenvalues --- 0.14303 0.16000 0.16000 0.16000 0.16199 Eigenvalues --- 0.21885 0.23264 0.25852 0.28549 0.32420 Eigenvalues --- 0.34767 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.35113 RFO step: Lambda=-5.24319611D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.10493. Iteration 1 RMS(Cart)= 0.00719761 RMS(Int)= 0.00013703 Iteration 2 RMS(Cart)= 0.00010121 RMS(Int)= 0.00009912 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009912 ClnCor: largest displacement from symmetrization is 1.67D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91820 -0.00530 0.00084 -0.02040 -0.01956 2.89864 R2 2.06803 0.00028 0.00086 0.00095 0.00181 2.06984 R3 2.07054 0.00043 0.00113 0.00145 0.00258 2.07312 R4 2.07054 0.00043 0.00113 0.00145 0.00258 2.07312 R5 2.90124 -0.00471 -0.00094 -0.01828 -0.01922 2.88202 R6 2.06912 0.00067 0.00098 0.00222 0.00319 2.07232 R7 2.06912 0.00067 0.00098 0.00222 0.00319 2.07232 R8 3.39963 0.00491 0.00773 0.01902 0.02676 3.42639 R9 2.06581 0.00003 0.00063 0.00014 0.00077 2.06658 R10 2.06581 0.00003 0.00063 0.00014 0.00077 2.06658 A1 1.93137 -0.00055 0.00218 -0.00430 -0.00215 1.92922 A2 1.93927 0.00062 0.00301 0.00495 0.00789 1.94717 A3 1.93927 0.00062 0.00301 0.00495 0.00789 1.94717 A4 1.88290 -0.00010 -0.00291 -0.00171 -0.00464 1.87825 A5 1.88290 -0.00010 -0.00291 -0.00171 -0.00464 1.87825 A6 1.88595 -0.00052 -0.00259 -0.00250 -0.00518 1.88077 A7 1.94456 -0.00164 0.00356 -0.00610 -0.00257 1.94199 A8 1.92254 0.00031 0.00125 0.00038 0.00163 1.92417 A9 1.92254 0.00031 0.00125 0.00038 0.00163 1.92417 A10 1.89830 0.00090 -0.00129 0.00752 0.00617 1.90447 A11 1.89830 0.00090 -0.00129 0.00752 0.00617 1.90447 A12 1.87603 -0.00073 -0.00363 -0.00967 -0.01333 1.86270 A13 1.96842 -0.00199 0.00606 -0.01364 -0.00758 1.96084 A14 1.92869 0.00200 0.00189 0.01605 0.01770 1.94639 A15 1.92869 0.00200 0.00189 0.01605 0.01770 1.94639 A16 1.87331 -0.00069 -0.00392 -0.01315 -0.01707 1.85624 A17 1.87331 -0.00069 -0.00392 -0.01315 -0.01707 1.85624 A18 1.88840 -0.00075 -0.00233 0.00708 0.00429 1.89270 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.03327 0.00025 0.00146 0.00572 0.00719 -1.02608 D3 1.03327 -0.00025 -0.00146 -0.00572 -0.00719 1.02608 D4 -1.05024 -0.00008 -0.00032 -0.00175 -0.00209 -1.05233 D5 1.05808 0.00017 0.00114 0.00396 0.00510 1.06318 D6 3.12462 -0.00034 -0.00178 -0.00747 -0.00929 3.11534 D7 1.05024 0.00008 0.00032 0.00175 0.00209 1.05233 D8 -3.12462 0.00034 0.00178 0.00747 0.00929 -3.11534 D9 -1.05808 -0.00017 -0.00114 -0.00396 -0.00510 -1.06318 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04481 -0.00082 0.00025 -0.01476 -0.01463 -1.05943 D12 1.04481 0.00082 -0.00025 0.01476 0.01463 1.05943 D13 1.01913 0.00006 -0.00294 -0.00161 -0.00454 1.01460 D14 3.11592 -0.00076 -0.00269 -0.01637 -0.01916 3.09676 D15 -1.07765 0.00089 -0.00320 0.01315 0.01009 -1.06757 D16 -1.01913 -0.00006 0.00294 0.00161 0.00454 -1.01460 D17 1.07765 -0.00089 0.00320 -0.01315 -0.01009 1.06757 D18 -3.11592 0.00076 0.00269 0.01637 0.01916 -3.09676 Item Value Threshold Converged? Maximum Force 0.005300 0.000450 NO RMS Force 0.001476 0.000300 NO Maximum Displacement 0.026606 0.001800 NO RMS Displacement 0.007163 0.001200 NO Predicted change in Energy=-2.798392D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009830 0.000000 -0.010817 2 6 0 0.009113 0.000000 1.522958 3 6 0 1.437069 0.000000 2.058563 4 17 0 1.493633 0.000000 3.870848 5 1 0 1.987514 -0.887214 1.733296 6 1 0 1.987514 0.887214 1.733296 7 1 0 -0.519292 0.879957 1.909020 8 1 0 -0.519292 -0.879957 1.909020 9 1 0 -1.040202 0.000000 -0.382356 10 1 0 0.490739 0.886180 -0.420248 11 1 0 0.490739 -0.886180 -0.420248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533892 0.000000 3 C 2.525045 1.525100 0.000000 4 Cl 4.162659 2.777838 1.813168 0.000000 5 H 2.796151 2.178407 1.093589 2.366474 0.000000 6 H 2.796151 2.178407 1.093589 2.366474 1.774427 7 H 2.172476 1.096622 2.150357 2.945329 3.072108 8 H 2.172476 1.096622 2.150357 2.945329 2.512968 9 H 1.095312 2.175152 3.477781 4.950764 3.798709 10 H 1.097049 2.189367 2.797385 4.494955 3.165914 11 H 1.097049 2.189367 2.797385 4.494955 2.622611 6 7 8 9 10 6 H 0.000000 7 H 2.512968 0.000000 8 H 3.072108 1.759914 0.000000 9 H 3.798709 2.509198 2.509198 0.000000 10 H 2.622611 2.538836 3.092716 1.769330 0.000000 11 H 3.165914 3.092716 2.538836 1.769330 1.772359 11 11 H 0.000000 Stoichiometry C3H7Cl Framework group CS[SG(C3HCl),X(H6)] Deg. of freedom 16 Full point group CS NOp 2 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 2.391277 -0.228973 -0.000000 2 6 0 0.913316 -0.639406 -0.000000 3 6 0 0.000000 0.581980 -0.000000 4 17 0 -1.755888 0.129837 0.000000 5 1 0 0.158484 1.201392 0.887214 6 1 0 0.158484 1.201392 -0.887214 7 1 0 0.690301 -1.254647 -0.879957 8 1 0 0.690301 -1.254647 0.879957 9 1 0 3.035957 -1.114465 -0.000000 10 1 0 2.644509 0.366070 -0.886180 11 1 0 2.644509 0.366070 0.886180 --------------------------------------------------------------------- Rotational constants (GHZ): 25.9363043 2.3303928 2.2274276 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 23 symmetry adapted basis functions of A" symmetry. 78 basis functions, 164 primitive gaussians, 78 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 157.5017358168 Hartrees. NAtoms= 11 NActive= 11 NUniq= 8 SFac= 1.89D+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= 78 RedAO= T EigKep= 5.66D-03 NBF= 55 23 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 55 23 Initial guess from the checkpoint file: "/scratch/webmo-13362/535863/Gau-15242.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999935 -0.000000 0.000000 -0.011374 Ang= -1.30 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=15577915. 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) = -578.740136108 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0046 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 -0.000190075 -0.000000000 -0.000458737 2 6 0.000588223 0.000000000 0.001313684 3 6 0.000466444 -0.000000000 -0.003621824 4 17 -0.000367557 -0.000000000 0.001967954 5 1 -0.000343428 0.000256895 0.000371255 6 1 -0.000343428 -0.000256895 0.000371255 7 1 0.000122059 -0.000109024 -0.000233469 8 1 0.000122059 0.000109024 -0.000233469 9 1 0.000098786 -0.000000000 -0.000012781 10 1 -0.000076542 -0.000224117 0.000268066 11 1 -0.000076542 0.000224117 0.000268066 ------------------------------------------------------------------- Cartesian Forces: Max 0.003621824 RMS 0.000792644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001955286 RMS 0.000404253 Search for a local minimum. Step number 3 out of a maximum of 56 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= -3.23D-04 DEPred=-2.80D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 7.07D-02 DXNew= 8.2175D-01 2.1213D-01 Trust test= 1.15D+00 RLast= 7.07D-02 DXMaxT set to 4.89D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.03559 0.04546 0.05297 Eigenvalues --- 0.05344 0.05352 0.05458 0.08134 0.12002 Eigenvalues --- 0.14203 0.16000 0.16000 0.16067 0.16223 Eigenvalues --- 0.21620 0.22241 0.24497 0.28610 0.33120 Eigenvalues --- 0.34777 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34862 0.35480 RFO step: Lambda=-2.77655512D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.17652. Iteration 1 RMS(Cart)= 0.00288046 RMS(Int)= 0.00002288 Iteration 2 RMS(Cart)= 0.00001063 RMS(Int)= 0.00002182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002182 ClnCor: largest displacement from symmetrization is 1.90D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89864 -0.00006 -0.00345 0.00242 -0.00103 2.89761 R2 2.06984 -0.00009 0.00032 -0.00031 0.00001 2.06985 R3 2.07312 -0.00032 0.00046 -0.00111 -0.00065 2.07247 R4 2.07312 -0.00032 0.00046 -0.00111 -0.00065 2.07247 R5 2.88202 -0.00087 -0.00339 -0.00137 -0.00476 2.87726 R6 2.07232 -0.00023 0.00056 -0.00093 -0.00036 2.07195 R7 2.07232 -0.00023 0.00056 -0.00093 -0.00036 2.07195 R8 3.42639 0.00196 0.00472 0.00627 0.01099 3.43738 R9 2.06658 -0.00049 0.00014 -0.00159 -0.00145 2.06513 R10 2.06658 -0.00049 0.00014 -0.00159 -0.00145 2.06513 A1 1.92922 0.00016 -0.00038 0.00249 0.00211 1.93133 A2 1.94717 -0.00022 0.00139 -0.00207 -0.00068 1.94649 A3 1.94717 -0.00022 0.00139 -0.00207 -0.00068 1.94649 A4 1.87825 0.00007 -0.00082 0.00077 -0.00005 1.87821 A5 1.87825 0.00007 -0.00082 0.00077 -0.00005 1.87821 A6 1.88077 0.00016 -0.00092 0.00025 -0.00067 1.88009 A7 1.94199 0.00009 -0.00045 0.00144 0.00099 1.94298 A8 1.92417 -0.00011 0.00029 -0.00122 -0.00094 1.92324 A9 1.92417 -0.00011 0.00029 -0.00122 -0.00094 1.92324 A10 1.90447 0.00003 0.00109 -0.00051 0.00058 1.90505 A11 1.90447 0.00003 0.00109 -0.00051 0.00058 1.90505 A12 1.86270 0.00008 -0.00235 0.00206 -0.00030 1.86240 A13 1.96084 -0.00113 -0.00134 -0.00465 -0.00597 1.95487 A14 1.94639 0.00021 0.00312 0.00013 0.00320 1.94958 A15 1.94639 0.00021 0.00312 0.00013 0.00320 1.94958 A16 1.85624 0.00031 -0.00301 0.00076 -0.00224 1.85400 A17 1.85624 0.00031 -0.00301 0.00076 -0.00224 1.85400 A18 1.89270 0.00012 0.00076 0.00315 0.00381 1.89651 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.02608 0.00002 0.00127 -0.00052 0.00075 -1.02533 D3 1.02608 -0.00002 -0.00127 0.00052 -0.00075 1.02533 D4 -1.05233 0.00005 -0.00037 0.00127 0.00090 -1.05143 D5 1.06318 0.00007 0.00090 0.00075 0.00165 1.06483 D6 3.11534 0.00003 -0.00164 0.00179 0.00015 3.11549 D7 1.05233 -0.00005 0.00037 -0.00127 -0.00090 1.05143 D8 -3.11534 -0.00003 0.00164 -0.00179 -0.00015 -3.11549 D9 -1.06318 -0.00007 -0.00090 -0.00075 -0.00165 -1.06483 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.05943 -0.00023 -0.00258 -0.00211 -0.00473 -1.06416 D12 1.05943 0.00023 0.00258 0.00211 0.00473 1.06416 D13 1.01460 0.00006 -0.00080 0.00094 0.00014 1.01474 D14 3.09676 -0.00017 -0.00338 -0.00117 -0.00458 3.09217 D15 -1.06757 0.00029 0.00178 0.00306 0.00487 -1.06270 D16 -1.01460 -0.00006 0.00080 -0.00094 -0.00014 -1.01474 D17 1.06757 -0.00029 -0.00178 -0.00306 -0.00487 1.06270 D18 -3.09676 0.00017 0.00338 0.00117 0.00458 -3.09217 Item Value Threshold Converged? Maximum Force 0.001955 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.011956 0.001800 NO RMS Displacement 0.002886 0.001200 NO Predicted change in Energy=-2.134346D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011297 0.000000 -0.010700 2 6 0 0.011781 -0.000000 1.522473 3 6 0 1.438293 0.000000 2.054746 4 17 0 1.487306 -0.000000 3.873072 5 1 0 1.989152 -0.887805 1.734416 6 1 0 1.989152 0.887805 1.734416 7 1 0 -0.516346 0.879705 1.908944 8 1 0 -0.516346 -0.879705 1.908944 9 1 0 -1.041894 -0.000000 -0.381629 10 1 0 0.488951 0.885683 -0.420673 11 1 0 0.488951 -0.885683 -0.420673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533347 0.000000 3 C 2.523367 1.522580 0.000000 4 Cl 4.162871 2.775335 1.818986 0.000000 5 H 2.799183 2.177869 1.092820 2.369366 0.000000 6 H 2.799183 2.177869 1.092820 2.369366 1.775610 7 H 2.171172 1.096430 2.148430 2.940459 3.071168 8 H 2.171172 1.096430 2.148430 2.940459 2.511582 9 H 1.095316 2.176198 3.476673 4.949680 3.801721 10 H 1.096704 2.188137 2.795244 4.496375 3.168639 11 H 1.096704 2.188137 2.795244 4.496375 2.625836 6 7 8 9 10 6 H 0.000000 7 H 2.511582 0.000000 8 H 3.071168 1.759411 0.000000 9 H 3.801721 2.509344 2.509344 0.000000 10 H 2.625836 2.537276 3.091008 1.769023 0.000000 11 H 3.168639 3.091008 2.537276 1.769023 1.771366 11 11 H 0.000000 Stoichiometry C3H7Cl Framework group CS[SG(C3HCl),X(H6)] Deg. of freedom 16 Full point group CS NOp 2 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 2.392478 -0.215779 0.000000 2 6 0 0.916082 -0.629796 0.000000 3 6 0 -0.000000 0.586364 -0.000000 4 17 0 -1.757144 0.116094 -0.000000 5 1 0 0.150394 1.205589 0.887805 6 1 0 0.150394 1.205589 -0.887805 7 1 0 0.695815 -1.246042 -0.879705 8 1 0 0.695815 -1.246042 0.879705 9 1 0 3.041255 -1.098278 0.000000 10 1 0 2.643207 0.380426 -0.885683 11 1 0 2.643207 0.380426 0.885683 --------------------------------------------------------------------- Rotational constants (GHZ): 25.8966756 2.3306891 2.2273946 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 23 symmetry adapted basis functions of A" symmetry. 78 basis functions, 164 primitive gaussians, 78 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 157.4658968861 Hartrees. NAtoms= 11 NActive= 11 NUniq= 8 SFac= 1.89D+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= 78 RedAO= T EigKep= 5.64D-03 NBF= 55 23 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 55 23 Initial guess from the checkpoint file: "/scratch/webmo-13362/535863/Gau-15242.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 -0.000000 -0.003289 Ang= -0.38 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=15577915. 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) = -578.740161209 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0046 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 -0.000041302 -0.000000000 -0.000762281 2 6 -0.000528919 0.000000000 0.000740494 3 6 0.000564445 0.000000000 -0.000798374 4 17 -0.000089094 -0.000000000 0.000399505 5 1 -0.000084200 0.000024758 0.000137489 6 1 -0.000084200 -0.000024758 0.000137489 7 1 0.000104096 -0.000017986 -0.000119369 8 1 0.000104096 0.000017986 -0.000119369 9 1 0.000072055 -0.000000000 0.000142054 10 1 -0.000008489 -0.000012357 0.000121181 11 1 -0.000008489 0.000012357 0.000121181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798374 RMS 0.000285701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396691 RMS 0.000119068 Search for a local minimum. Step number 4 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.51D-05 DEPred=-2.13D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 8.2175D-01 5.8651D-02 Trust test= 1.18D+00 RLast= 1.96D-02 DXMaxT set to 4.89D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.03553 0.04396 0.04836 Eigenvalues --- 0.05335 0.05368 0.05446 0.08090 0.12010 Eigenvalues --- 0.14298 0.15911 0.16000 0.16000 0.16328 Eigenvalues --- 0.20555 0.22167 0.23738 0.28715 0.34554 Eigenvalues --- 0.34647 0.34786 0.34813 0.34813 0.34813 Eigenvalues --- 0.34893 0.35435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-4.51154946D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30617 -0.30617 Iteration 1 RMS(Cart)= 0.00098305 RMS(Int)= 0.00000259 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000240 ClnCor: largest displacement from symmetrization is 2.01D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89761 0.00038 -0.00032 0.00165 0.00134 2.89894 R2 2.06985 -0.00012 0.00000 -0.00035 -0.00035 2.06950 R3 2.07247 -0.00006 -0.00020 0.00002 -0.00018 2.07229 R4 2.07247 -0.00006 -0.00020 0.00002 -0.00018 2.07229 R5 2.87726 0.00025 -0.00146 0.00194 0.00048 2.87774 R6 2.07195 -0.00011 -0.00011 -0.00021 -0.00032 2.07163 R7 2.07195 -0.00011 -0.00011 -0.00021 -0.00032 2.07163 R8 3.43738 0.00040 0.00337 -0.00052 0.00285 3.44023 R9 2.06513 -0.00010 -0.00044 0.00003 -0.00042 2.06471 R10 2.06513 -0.00010 -0.00044 0.00003 -0.00042 2.06471 A1 1.93133 -0.00011 0.00065 -0.00128 -0.00064 1.93069 A2 1.94649 -0.00010 -0.00021 -0.00040 -0.00061 1.94587 A3 1.94649 -0.00010 -0.00021 -0.00040 -0.00061 1.94587 A4 1.87821 0.00011 -0.00002 0.00066 0.00065 1.87885 A5 1.87821 0.00011 -0.00002 0.00066 0.00065 1.87885 A6 1.88009 0.00011 -0.00021 0.00089 0.00068 1.88078 A7 1.94298 -0.00003 0.00030 -0.00064 -0.00034 1.94264 A8 1.92324 -0.00003 -0.00029 -0.00023 -0.00051 1.92272 A9 1.92324 -0.00003 -0.00029 -0.00023 -0.00051 1.92272 A10 1.90505 0.00002 0.00018 -0.00003 0.00014 1.90520 A11 1.90505 0.00002 0.00018 -0.00003 0.00014 1.90520 A12 1.86240 0.00006 -0.00009 0.00124 0.00115 1.86355 A13 1.95487 -0.00029 -0.00183 -0.00042 -0.00225 1.95263 A14 1.94958 0.00007 0.00098 0.00019 0.00116 1.95074 A15 1.94958 0.00007 0.00098 0.00019 0.00116 1.95074 A16 1.85400 0.00005 -0.00069 -0.00032 -0.00100 1.85300 A17 1.85400 0.00005 -0.00069 -0.00032 -0.00100 1.85300 A18 1.89651 0.00005 0.00117 0.00067 0.00182 1.89833 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02533 -0.00002 0.00023 -0.00062 -0.00039 -1.02572 D3 1.02533 0.00002 -0.00023 0.00062 0.00039 1.02572 D4 -1.05143 -0.00000 0.00028 -0.00029 -0.00001 -1.05145 D5 1.06483 -0.00002 0.00051 -0.00091 -0.00041 1.06443 D6 3.11549 0.00002 0.00005 0.00033 0.00038 3.11587 D7 1.05143 0.00000 -0.00028 0.00029 0.00001 1.05145 D8 -3.11549 -0.00002 -0.00005 -0.00033 -0.00038 -3.11587 D9 -1.06483 0.00002 -0.00051 0.00091 0.00041 -1.06443 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.06416 -0.00008 -0.00145 -0.00057 -0.00202 -1.06617 D12 1.06416 0.00008 0.00145 0.00057 0.00202 1.06617 D13 1.01474 0.00004 0.00004 0.00073 0.00077 1.01551 D14 3.09217 -0.00004 -0.00140 0.00016 -0.00125 3.09093 D15 -1.06270 0.00012 0.00149 0.00129 0.00278 -1.05991 D16 -1.01474 -0.00004 -0.00004 -0.00073 -0.00077 -1.01551 D17 1.06270 -0.00012 -0.00149 -0.00129 -0.00278 1.05991 D18 -3.09217 0.00004 0.00140 -0.00016 0.00125 -3.09093 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.003187 0.001800 NO RMS Displacement 0.000983 0.001200 YES Predicted change in Energy=-2.256906D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011832 0.000000 -0.011369 2 6 0 0.011985 -0.000000 1.522501 3 6 0 1.439171 0.000000 2.053700 4 17 0 1.485619 -0.000000 3.873599 5 1 0 1.990056 -0.888206 1.735285 6 1 0 1.990056 0.888206 1.735285 7 1 0 -0.515639 0.879944 1.908629 8 1 0 -0.515639 -0.879944 1.908629 9 1 0 -1.042668 -0.000000 -0.381088 10 1 0 0.488297 0.885826 -0.420920 11 1 0 0.488297 -0.885826 -0.420920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534055 0.000000 3 C 2.523870 1.522836 0.000000 4 Cl 4.163573 2.774754 1.820492 0.000000 5 H 2.801297 2.178749 1.092599 2.369758 0.000000 6 H 2.801297 2.178749 1.092599 2.369758 1.776412 7 H 2.171294 1.096259 2.148634 2.939463 3.071630 8 H 2.171294 1.096259 2.148634 2.939463 2.511697 9 H 1.095133 2.176223 3.476739 4.949202 3.803335 10 H 1.096608 2.188252 2.795101 4.496914 3.170440 11 H 1.096608 2.188252 2.795101 4.496914 2.627642 6 7 8 9 10 6 H 0.000000 7 H 2.511697 0.000000 8 H 3.071630 1.759888 0.000000 9 H 3.803335 2.508957 2.508957 0.000000 10 H 2.627642 2.536676 3.090733 1.769217 0.000000 11 H 3.170440 3.090733 2.536676 1.769217 1.771652 11 11 H 0.000000 Stoichiometry C3H7Cl Framework group CS[SG(C3HCl),X(H6)] Deg. of freedom 16 Full point group CS NOp 2 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 2.393321 -0.213148 0.000000 2 6 0 0.916463 -0.628136 0.000000 3 6 0 0.000000 0.588057 -0.000000 4 17 0 -1.757448 0.113119 -0.000000 5 1 0 0.147929 1.206910 0.888206 6 1 0 0.147929 1.206910 -0.888206 7 1 0 0.696998 -1.244023 -0.879944 8 1 0 0.696998 -1.244023 0.879944 9 1 0 3.041892 -1.095573 0.000000 10 1 0 2.643083 0.383073 -0.885826 11 1 0 2.643083 0.383073 0.885826 --------------------------------------------------------------------- Rotational constants (GHZ): 25.8620146 2.3303162 2.2268523 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 23 symmetry adapted basis functions of A" symmetry. 78 basis functions, 164 primitive gaussians, 78 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 157.4332903072 Hartrees. NAtoms= 11 NActive= 11 NUniq= 8 SFac= 1.89D+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= 78 RedAO= T EigKep= 5.65D-03 NBF= 55 23 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 55 23 Initial guess from the checkpoint file: "/scratch/webmo-13362/535863/Gau-15242.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000677 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=15577915. 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) = -578.740163795 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0046 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 0.000023779 0.000000000 -0.000263718 2 6 -0.000163826 -0.000000000 0.000156320 3 6 0.000093961 -0.000000000 -0.000034501 4 17 0.000003379 0.000000000 0.000075608 5 1 -0.000029392 -0.000000265 -0.000002193 6 1 -0.000029392 0.000000265 -0.000002193 7 1 0.000055497 -0.000000793 -0.000025008 8 1 0.000055497 0.000000793 -0.000025008 9 1 -0.000003840 0.000000000 0.000042195 10 1 -0.000002831 -0.000001912 0.000039249 11 1 -0.000002831 0.000001912 0.000039249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263718 RMS 0.000067685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142156 RMS 0.000031896 Search for a local minimum. Step number 5 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.59D-06 DEPred=-2.26D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 7.57D-03 DXNew= 8.2175D-01 2.2706D-02 Trust test= 1.15D+00 RLast= 7.57D-03 DXMaxT set to 4.89D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.03557 0.04408 0.04661 Eigenvalues --- 0.05351 0.05387 0.05452 0.08174 0.12006 Eigenvalues --- 0.14088 0.14993 0.16000 0.16000 0.16162 Eigenvalues --- 0.19997 0.22333 0.23351 0.28866 0.33208 Eigenvalues --- 0.34730 0.34805 0.34813 0.34813 0.34813 Eigenvalues --- 0.34914 0.36084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.93486920D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30014 -0.37617 0.07603 Iteration 1 RMS(Cart)= 0.00018870 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000047 ClnCor: largest displacement from symmetrization is 3.28D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89894 0.00014 0.00048 0.00013 0.00061 2.89955 R2 2.06950 -0.00001 -0.00010 0.00005 -0.00005 2.06945 R3 2.07229 -0.00002 -0.00001 -0.00007 -0.00008 2.07221 R4 2.07229 -0.00002 -0.00001 -0.00007 -0.00008 2.07221 R5 2.87774 0.00005 0.00051 -0.00034 0.00017 2.87791 R6 2.07163 -0.00004 -0.00007 -0.00008 -0.00015 2.07148 R7 2.07163 -0.00004 -0.00007 -0.00008 -0.00015 2.07148 R8 3.44023 0.00008 0.00002 0.00043 0.00045 3.44068 R9 2.06471 -0.00001 -0.00001 -0.00006 -0.00007 2.06464 R10 2.06471 -0.00001 -0.00001 -0.00006 -0.00007 2.06464 A1 1.93069 -0.00004 -0.00035 -0.00007 -0.00042 1.93027 A2 1.94587 -0.00003 -0.00013 -0.00015 -0.00028 1.94560 A3 1.94587 -0.00003 -0.00013 -0.00015 -0.00028 1.94560 A4 1.87885 0.00004 0.00020 0.00013 0.00033 1.87919 A5 1.87885 0.00004 0.00020 0.00013 0.00033 1.87919 A6 1.88078 0.00004 0.00026 0.00012 0.00038 1.88115 A7 1.94264 0.00000 -0.00018 -0.00000 -0.00018 1.94246 A8 1.92272 -0.00000 -0.00008 0.00005 -0.00003 1.92269 A9 1.92272 -0.00000 -0.00008 0.00005 -0.00003 1.92269 A10 1.90520 -0.00001 -0.00000 -0.00021 -0.00021 1.90499 A11 1.90520 -0.00001 -0.00000 -0.00021 -0.00021 1.90499 A12 1.86355 0.00003 0.00037 0.00032 0.00069 1.86423 A13 1.95263 0.00002 -0.00022 0.00016 -0.00006 1.95256 A14 1.95074 -0.00003 0.00010 -0.00027 -0.00016 1.95058 A15 1.95074 -0.00003 0.00010 -0.00027 -0.00016 1.95058 A16 1.85300 0.00001 -0.00013 0.00018 0.00004 1.85304 A17 1.85300 0.00001 -0.00013 0.00018 0.00004 1.85304 A18 1.89833 0.00003 0.00026 0.00008 0.00034 1.89867 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.02572 -0.00002 -0.00018 -0.00023 -0.00040 -1.02612 D3 1.02572 0.00002 0.00018 0.00023 0.00040 1.02612 D4 -1.05145 -0.00000 -0.00007 0.00002 -0.00005 -1.05149 D5 1.06443 -0.00002 -0.00025 -0.00020 -0.00045 1.06398 D6 3.11587 0.00001 0.00010 0.00025 0.00035 3.11622 D7 1.05145 0.00000 0.00007 -0.00002 0.00005 1.05149 D8 -3.11587 -0.00001 -0.00010 -0.00025 -0.00035 -3.11622 D9 -1.06443 0.00002 0.00025 0.00020 0.00045 -1.06398 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.06617 0.00000 -0.00025 0.00015 -0.00010 -1.06627 D12 1.06617 -0.00000 0.00025 -0.00015 0.00010 1.06627 D13 1.01551 0.00001 0.00022 0.00008 0.00030 1.01580 D14 3.09093 0.00001 -0.00003 0.00022 0.00020 3.09112 D15 -1.05991 0.00001 0.00047 -0.00007 0.00039 -1.05952 D16 -1.01551 -0.00001 -0.00022 -0.00008 -0.00030 -1.01580 D17 1.05991 -0.00001 -0.00047 0.00007 -0.00039 1.05952 D18 -3.09093 -0.00001 0.00003 -0.00022 -0.00020 -3.09112 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000498 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-1.451588D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5341 -DE/DX = 0.0001 ! ! R2 R(1,9) 1.0951 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0966 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0966 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5228 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0963 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0963 -DE/DX = 0.0 ! ! R8 R(3,4) 1.8205 -DE/DX = 0.0001 ! ! R9 R(3,5) 1.0926 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0926 -DE/DX = 0.0 ! ! A1 A(2,1,9) 110.6204 -DE/DX = 0.0 ! ! A2 A(2,1,10) 111.4904 -DE/DX = 0.0 ! ! A3 A(2,1,11) 111.4904 -DE/DX = 0.0 ! ! A4 A(9,1,10) 107.6504 -DE/DX = 0.0 ! ! A5 A(9,1,11) 107.6504 -DE/DX = 0.0 ! ! A6 A(10,1,11) 107.7606 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3049 -DE/DX = 0.0 ! ! A8 A(1,2,7) 110.164 -DE/DX = 0.0 ! ! A9 A(1,2,8) 110.164 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.1596 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.1596 -DE/DX = 0.0 ! ! A12 A(7,2,8) 106.7734 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.8773 -DE/DX = 0.0 ! ! A14 A(2,3,5) 111.7693 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.7693 -DE/DX = 0.0 ! ! A16 A(4,3,5) 106.1689 -DE/DX = 0.0 ! ! A17 A(4,3,6) 106.1689 -DE/DX = 0.0 ! ! A18 A(5,3,6) 108.7664 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -58.7694 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 58.7694 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -60.2434 -DE/DX = 0.0 ! ! D5 D(10,1,2,7) 60.9872 -DE/DX = 0.0 ! ! D6 D(10,1,2,8) 178.526 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) 60.2434 -DE/DX = 0.0 ! ! D8 D(11,1,2,7) -178.526 -DE/DX = 0.0 ! ! D9 D(11,1,2,8) -60.9872 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -61.0872 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 61.0872 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 58.1843 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) 177.0971 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -60.7285 -DE/DX = 0.0 ! ! D16 D(8,2,3,4) -58.1843 -DE/DX = 0.0 ! ! D17 D(8,2,3,5) 60.7285 -DE/DX = 0.0 ! ! D18 D(8,2,3,6) -177.0971 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011832 0.000000 -0.011369 2 6 0 0.011985 -0.000000 1.522501 3 6 0 1.439171 0.000000 2.053700 4 17 0 1.485619 -0.000000 3.873599 5 1 0 1.990056 -0.888206 1.735285 6 1 0 1.990056 0.888206 1.735285 7 1 0 -0.515639 0.879944 1.908629 8 1 0 -0.515639 -0.879944 1.908629 9 1 0 -1.042668 -0.000000 -0.381088 10 1 0 0.488297 0.885826 -0.420920 11 1 0 0.488297 -0.885826 -0.420920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534055 0.000000 3 C 2.523870 1.522836 0.000000 4 Cl 4.163573 2.774754 1.820492 0.000000 5 H 2.801297 2.178749 1.092599 2.369758 0.000000 6 H 2.801297 2.178749 1.092599 2.369758 1.776412 7 H 2.171294 1.096259 2.148634 2.939463 3.071630 8 H 2.171294 1.096259 2.148634 2.939463 2.511697 9 H 1.095133 2.176223 3.476739 4.949202 3.803335 10 H 1.096608 2.188252 2.795101 4.496914 3.170440 11 H 1.096608 2.188252 2.795101 4.496914 2.627642 6 7 8 9 10 6 H 0.000000 7 H 2.511697 0.000000 8 H 3.071630 1.759888 0.000000 9 H 3.803335 2.508957 2.508957 0.000000 10 H 2.627642 2.536676 3.090733 1.769217 0.000000 11 H 3.170440 3.090733 2.536676 1.769217 1.771652 11 11 H 0.000000 Stoichiometry C3H7Cl Framework group CS[SG(C3HCl),X(H6)] Deg. of freedom 16 Full point group CS NOp 2 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 2.393321 -0.213148 0.000000 2 6 0 0.916463 -0.628136 0.000000 3 6 0 0.000000 0.588057 0.000000 4 17 0 -1.757448 0.113119 0.000000 5 1 0 0.147929 1.206910 0.888206 6 1 0 0.147929 1.206910 -0.888206 7 1 0 0.696998 -1.244023 -0.879944 8 1 0 0.696998 -1.244023 0.879944 9 1 0 3.041892 -1.095573 0.000000 10 1 0 2.643083 0.383073 -0.885826 11 1 0 2.643083 0.383073 0.885826 --------------------------------------------------------------------- Rotational constants (GHZ): 25.8620146 2.3303162 2.2268523 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.52734 -10.24535 -10.19875 -10.18927 -9.44384 Alpha occ. eigenvalues -- -7.20770 -7.19803 -7.19794 -0.85104 -0.77541 Alpha occ. eigenvalues -- -0.67312 -0.60145 -0.48688 -0.44390 -0.42574 Alpha occ. eigenvalues -- -0.41531 -0.36726 -0.36058 -0.35044 -0.29056 Alpha occ. eigenvalues -- -0.29044 Alpha virt. eigenvalues -- 0.02676 0.09388 0.12477 0.12794 0.14615 Alpha virt. eigenvalues -- 0.17013 0.17274 0.18292 0.21438 0.23406 Alpha virt. eigenvalues -- 0.40179 0.43964 0.46560 0.46961 0.51071 Alpha virt. eigenvalues -- 0.51628 0.53037 0.57824 0.58693 0.64911 Alpha virt. eigenvalues -- 0.68961 0.71015 0.79261 0.84314 0.86131 Alpha virt. eigenvalues -- 0.86718 0.89452 0.89638 0.90387 0.91500 Alpha virt. eigenvalues -- 0.92926 0.96007 1.00232 1.00830 1.10175 Alpha virt. eigenvalues -- 1.15142 1.37800 1.46291 1.50636 1.59702 Alpha virt. eigenvalues -- 1.73327 1.87384 1.90614 1.94648 2.00676 Alpha virt. eigenvalues -- 2.05580 2.19290 2.20947 2.31371 2.36644 Alpha virt. eigenvalues -- 2.38517 2.55073 2.66635 4.08862 4.22160 Alpha virt. eigenvalues -- 4.30981 4.44609 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082022 0.348142 -0.040306 0.005110 -0.002063 -0.002063 2 C 0.348142 5.001952 0.354207 -0.056917 -0.036682 -0.036682 3 C -0.040306 0.354207 5.159007 0.231011 0.369620 0.369620 4 Cl 0.005110 -0.056917 0.231011 17.010113 -0.045479 -0.045479 5 H -0.002063 -0.036682 0.369620 -0.045479 0.558018 -0.036556 6 H -0.002063 -0.036682 0.369620 -0.045479 -0.036556 0.558018 7 H -0.035662 0.383432 -0.041527 0.001519 0.005382 -0.005446 8 H -0.035662 0.383432 -0.041527 0.001519 -0.005446 0.005382 9 H 0.376899 -0.026529 0.004013 -0.000151 -0.000079 -0.000079 10 H 0.377743 -0.034442 -0.004534 -0.000013 -0.000400 0.004459 11 H 0.377743 -0.034442 -0.004534 -0.000013 0.004459 -0.000400 7 8 9 10 11 1 C -0.035662 -0.035662 0.376899 0.377743 0.377743 2 C 0.383432 0.383432 -0.026529 -0.034442 -0.034442 3 C -0.041527 -0.041527 0.004013 -0.004534 -0.004534 4 Cl 0.001519 0.001519 -0.000151 -0.000013 -0.000013 5 H 0.005382 -0.005446 -0.000079 -0.000400 0.004459 6 H -0.005446 0.005382 -0.000079 0.004459 -0.000400 7 H 0.571183 -0.035710 -0.002910 -0.004217 0.004834 8 H -0.035710 0.571183 -0.002910 0.004834 -0.004217 9 H -0.002910 -0.002910 0.552714 -0.029508 -0.029508 10 H -0.004217 0.004834 -0.029508 0.569193 -0.032565 11 H 0.004834 -0.004217 -0.029508 -0.032565 0.569193 Mulliken charges: 1 1 C -0.451904 2 C -0.245470 3 C -0.355051 4 Cl -0.101219 5 H 0.189226 6 H 0.189226 7 H 0.159122 8 H 0.159122 9 H 0.158049 10 H 0.149450 11 H 0.149450 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005045 2 C 0.072774 3 C 0.023401 4 Cl -0.101219 Electronic spatial extent (au): = 550.5868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3466 Y= 0.3223 Z= 0.0000 Tot= 2.3686 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5171 YY= -32.3013 ZZ= -32.5467 XY= 0.1143 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0620 YY= 1.1537 ZZ= 0.9083 XY= 0.1143 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.5177 YYY= 0.6738 ZZZ= 0.0000 XYY= -0.4532 XXY= -2.4182 XXZ= -0.0000 XZZ= -0.6069 YZZ= 1.0358 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -577.2685 YYYY= -92.3719 ZZZZ= -54.2560 XXXY= 30.7632 XXXZ= -0.0000 YYYX= 28.7145 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -111.9948 XXZZ= -107.6732 YYZZ= -22.5474 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 11.1602 N-N= 1.574332903072D+02 E-N=-1.682219692398D+03 KE= 5.761062823440D+02 Symmetry A' KE= 5.243872463496D+02 Symmetry A" KE= 5.171903599441D+01 B after Tr= -0.012199 -0.000000 -0.040596 Rot= 0.999999 0.000000 0.001098 0.000000 Ang= 0.13 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 Cl,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 H,2,B6,1,A5,3,D4,0 H,2,B7,1,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 Variables: B1=1.53405508 B2=1.5228362 B3=1.82049185 B4=1.09259887 B5=1.09259887 B6=1.09625902 B7=1.09625902 B8=1.09513304 B9=1.09660772 B10=1.09660772 A1=111.30486119 A2=111.87729996 A3=111.7693368 A4=111.7693368 A5=110.16401264 A6=110.16401264 A7=110.62040042 A8=111.49039256 A9=111.49039256 D1=180. D2=-61.08718098 D3=61.08718098 D4=121.23060166 D5=-121.23060166 D6=180. D7=-60.24337618 D8=60.24337618 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C3H7Cl1\BESSELMAN\21-Oct-202 0\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C3H7Cl propyl chlor ide\\0,1\C,-0.011831539,0.,-0.0113689236\C,0.0119854433,0.,1.522501263 1\C,1.4391707771,0.,2.0537000103\Cl,1.4856193572,0.,3.8735992118\H,1.9 900555599,-0.8882062319,1.7352852934\H,1.9900555599,0.8882062319,1.735 2852934\H,-0.5156389019,0.8799439917,1.9086294203\H,-0.5156389019,-0.8 799439917,1.9086294203\H,-1.042668321,0.,-0.3810876064\H,0.4882973311, 0.8858258921,-0.4209200248\H,0.4882973311,-0.8858258921,-0.4209200248\ \Version=ES64L-G16RevC.01\State=1-A'\HF=-578.7401638\RMSD=6.977e-09\RM SF=6.769e-05\Dipole=-0.1419777,0.,-0.9210093\Quadrupole=0.6164938,0.67 53157,-1.2918094,0.,-0.7251306,0.\PG=CS [SG(C3H1Cl1),X(H6)]\\@ The archive entry for this job was punched. EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. Job cpu time: 0 days 0 hours 2 minutes 50.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 15.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 21 06:25:59 2020. 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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/535863/Gau-15242.chk" ---------------------- C3H7Cl propyl chloride ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.011831539,0.,-0.0113689236 C,0,0.0119854433,0.,1.5225012631 C,0,1.4391707771,0.,2.0537000103 Cl,0,1.4856193572,0.,3.8735992118 H,0,1.9900555599,-0.8882062319,1.7352852934 H,0,1.9900555599,0.8882062319,1.7352852934 H,0,-0.5156389019,0.8799439917,1.9086294203 H,0,-0.5156389019,-0.8799439917,1.9086294203 H,0,-1.042668321,0.,-0.3810876064 H,0,0.4882973311,0.8858258921,-0.4209200248 H,0,0.4882973311,-0.8858258921,-0.4209200248 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5341 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.0951 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0966 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.0966 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5228 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0963 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0963 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.8205 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0926 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0926 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 110.6204 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 111.4904 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 111.4904 calculate D2E/DX2 analytically ! ! A4 A(9,1,10) 107.6504 calculate D2E/DX2 analytically ! ! A5 A(9,1,11) 107.6504 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 107.7606 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.3049 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 110.164 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 110.164 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 109.1596 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 109.1596 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 106.7734 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.8773 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 111.7693 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 111.7693 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 106.1689 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 106.1689 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 108.7664 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) -58.7694 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,8) 58.7694 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -60.2434 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,7) 60.9872 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,8) 178.526 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) 60.2434 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,7) -178.526 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,8) -60.9872 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) -61.0872 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) 61.0872 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) 58.1843 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,5) 177.0971 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,6) -60.7285 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,4) -58.1843 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,5) 60.7285 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,6) -177.0971 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011832 0.000000 -0.011369 2 6 0 0.011985 -0.000000 1.522501 3 6 0 1.439171 0.000000 2.053700 4 17 0 1.485619 -0.000000 3.873599 5 1 0 1.990056 -0.888206 1.735285 6 1 0 1.990056 0.888206 1.735285 7 1 0 -0.515639 0.879944 1.908629 8 1 0 -0.515639 -0.879944 1.908629 9 1 0 -1.042668 -0.000000 -0.381088 10 1 0 0.488297 0.885826 -0.420920 11 1 0 0.488297 -0.885826 -0.420920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534055 0.000000 3 C 2.523870 1.522836 0.000000 4 Cl 4.163573 2.774754 1.820492 0.000000 5 H 2.801297 2.178749 1.092599 2.369758 0.000000 6 H 2.801297 2.178749 1.092599 2.369758 1.776412 7 H 2.171294 1.096259 2.148634 2.939463 3.071630 8 H 2.171294 1.096259 2.148634 2.939463 2.511697 9 H 1.095133 2.176223 3.476739 4.949202 3.803335 10 H 1.096608 2.188252 2.795101 4.496914 3.170440 11 H 1.096608 2.188252 2.795101 4.496914 2.627642 6 7 8 9 10 6 H 0.000000 7 H 2.511697 0.000000 8 H 3.071630 1.759888 0.000000 9 H 3.803335 2.508957 2.508957 0.000000 10 H 2.627642 2.536676 3.090733 1.769217 0.000000 11 H 3.170440 3.090733 2.536676 1.769217 1.771652 11 11 H 0.000000 Stoichiometry C3H7Cl Framework group CS[SG(C3HCl),X(H6)] Deg. of freedom 16 Full point group CS NOp 2 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 2.393321 -0.213148 0.000000 2 6 0 0.916463 -0.628136 0.000000 3 6 0 0.000000 0.588057 0.000000 4 17 0 -1.757448 0.113119 0.000000 5 1 0 0.147929 1.206910 0.888206 6 1 0 0.147929 1.206910 -0.888206 7 1 0 0.696998 -1.244023 -0.879944 8 1 0 0.696998 -1.244023 0.879944 9 1 0 3.041892 -1.095573 0.000000 10 1 0 2.643083 0.383073 -0.885826 11 1 0 2.643083 0.383073 0.885826 --------------------------------------------------------------------- Rotational constants (GHZ): 25.8620146 2.3303162 2.2268523 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 23 symmetry adapted basis functions of A" symmetry. 78 basis functions, 164 primitive gaussians, 78 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 157.4332903072 Hartrees. NAtoms= 11 NActive= 11 NUniq= 8 SFac= 1.89D+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= 78 RedAO= T EigKep= 5.65D-03 NBF= 55 23 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 55 23 Initial guess from the checkpoint file: "/scratch/webmo-13362/535863/Gau-15242.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 (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=15577915. 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) = -578.740163795 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 78 NOA= 21 NOB= 21 NVA= 57 NVB= 57 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 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=15546580. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 4.43D-15 3.70D-09 XBig12= 3.48D+01 2.77D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.43D-15 3.70D-09 XBig12= 2.90D+00 6.35D-01. 27 vectors produced by pass 2 Test12= 4.43D-15 3.70D-09 XBig12= 5.00D-02 4.44D-02. 27 vectors produced by pass 3 Test12= 4.43D-15 3.70D-09 XBig12= 1.32D-04 2.07D-03. 27 vectors produced by pass 4 Test12= 4.43D-15 3.70D-09 XBig12= 1.15D-07 8.15D-05. 13 vectors produced by pass 5 Test12= 4.43D-15 3.70D-09 XBig12= 1.00D-10 2.09D-06. 3 vectors produced by pass 6 Test12= 4.43D-15 3.70D-09 XBig12= 6.43D-14 4.51D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 151 with 27 vectors. Isotropic polarizability for W= 0.000000 42.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.52734 -10.24535 -10.19875 -10.18927 -9.44384 Alpha occ. eigenvalues -- -7.20770 -7.19803 -7.19794 -0.85104 -0.77541 Alpha occ. eigenvalues -- -0.67312 -0.60145 -0.48688 -0.44390 -0.42574 Alpha occ. eigenvalues -- -0.41531 -0.36726 -0.36058 -0.35044 -0.29056 Alpha occ. eigenvalues -- -0.29044 Alpha virt. eigenvalues -- 0.02676 0.09388 0.12477 0.12794 0.14615 Alpha virt. eigenvalues -- 0.17013 0.17274 0.18292 0.21438 0.23406 Alpha virt. eigenvalues -- 0.40179 0.43964 0.46560 0.46961 0.51071 Alpha virt. eigenvalues -- 0.51628 0.53037 0.57824 0.58693 0.64911 Alpha virt. eigenvalues -- 0.68961 0.71015 0.79261 0.84314 0.86131 Alpha virt. eigenvalues -- 0.86718 0.89452 0.89638 0.90387 0.91500 Alpha virt. eigenvalues -- 0.92926 0.96007 1.00232 1.00830 1.10175 Alpha virt. eigenvalues -- 1.15142 1.37800 1.46291 1.50636 1.59702 Alpha virt. eigenvalues -- 1.73327 1.87384 1.90614 1.94648 2.00676 Alpha virt. eigenvalues -- 2.05580 2.19290 2.20947 2.31371 2.36644 Alpha virt. eigenvalues -- 2.38517 2.55073 2.66635 4.08862 4.22160 Alpha virt. eigenvalues -- 4.30981 4.44609 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082022 0.348142 -0.040306 0.005110 -0.002063 -0.002063 2 C 0.348142 5.001953 0.354207 -0.056917 -0.036682 -0.036682 3 C -0.040306 0.354207 5.159007 0.231011 0.369620 0.369620 4 Cl 0.005110 -0.056917 0.231011 17.010113 -0.045479 -0.045479 5 H -0.002063 -0.036682 0.369620 -0.045479 0.558018 -0.036556 6 H -0.002063 -0.036682 0.369620 -0.045479 -0.036556 0.558018 7 H -0.035662 0.383432 -0.041527 0.001519 0.005382 -0.005446 8 H -0.035662 0.383432 -0.041527 0.001519 -0.005446 0.005382 9 H 0.376899 -0.026529 0.004013 -0.000151 -0.000079 -0.000079 10 H 0.377743 -0.034442 -0.004534 -0.000013 -0.000400 0.004459 11 H 0.377743 -0.034442 -0.004534 -0.000013 0.004459 -0.000400 7 8 9 10 11 1 C -0.035662 -0.035662 0.376899 0.377743 0.377743 2 C 0.383432 0.383432 -0.026529 -0.034442 -0.034442 3 C -0.041527 -0.041527 0.004013 -0.004534 -0.004534 4 Cl 0.001519 0.001519 -0.000151 -0.000013 -0.000013 5 H 0.005382 -0.005446 -0.000079 -0.000400 0.004459 6 H -0.005446 0.005382 -0.000079 0.004459 -0.000400 7 H 0.571183 -0.035710 -0.002910 -0.004217 0.004834 8 H -0.035710 0.571183 -0.002910 0.004834 -0.004217 9 H -0.002910 -0.002910 0.552714 -0.029508 -0.029508 10 H -0.004217 0.004834 -0.029508 0.569193 -0.032565 11 H 0.004834 -0.004217 -0.029508 -0.032565 0.569193 Mulliken charges: 1 1 C -0.451904 2 C -0.245470 3 C -0.355051 4 Cl -0.101219 5 H 0.189226 6 H 0.189226 7 H 0.159122 8 H 0.159122 9 H 0.158049 10 H 0.149450 11 H 0.149450 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005045 2 C 0.072774 3 C 0.023401 4 Cl -0.101219 APT charges: 1 1 C 0.081912 2 C 0.073419 3 C 0.430812 4 Cl -0.370245 5 H -0.041902 6 H -0.041902 7 H -0.029414 8 H -0.029414 9 H -0.028342 10 H -0.022463 11 H -0.022463 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008645 2 C 0.014591 3 C 0.347008 4 Cl -0.370245 Electronic spatial extent (au): = 550.5868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3466 Y= 0.3223 Z= 0.0000 Tot= 2.3686 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5171 YY= -32.3013 ZZ= -32.5467 XY= 0.1143 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0620 YY= 1.1537 ZZ= 0.9083 XY= 0.1143 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.5177 YYY= 0.6738 ZZZ= 0.0000 XYY= -0.4532 XXY= -2.4182 XXZ= -0.0000 XZZ= -0.6069 YZZ= 1.0358 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -577.2685 YYYY= -92.3719 ZZZZ= -54.2560 XXXY= 30.7632 XXXZ= 0.0000 YYYX= 28.7145 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -111.9948 XXZZ= -107.6732 YYZZ= -22.5474 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 11.1602 N-N= 1.574332903072D+02 E-N=-1.682219692023D+03 KE= 5.761062821657D+02 Symmetry A' KE= 5.243872462140D+02 Symmetry A" KE= 5.171903595167D+01 Exact polarizability: 55.525 0.446 36.660 -0.000 0.000 35.036 Approx polarizability: 69.034 3.437 49.629 0.000 -0.000 48.977 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 --- -6.3707 -5.9298 0.0045 0.0050 0.0059 8.9400 Low frequencies --- 119.1408 235.9048 236.6739 Diagonal vibrational polarizability: 4.4413967 1.0886453 3.4401443 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A" Frequencies -- 119.1407 235.9047 236.6734 Red. masses -- 2.5465 3.1819 1.0873 Frc consts -- 0.0213 0.1043 0.0359 IR Inten -- 1.5686 2.2950 0.0202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.18 0.01 -0.18 -0.00 0.00 -0.00 0.02 2 6 -0.00 0.00 0.18 -0.09 0.22 0.00 -0.00 0.00 -0.08 3 6 -0.00 0.00 0.23 -0.04 0.26 -0.00 -0.00 0.00 0.03 4 17 0.00 -0.00 -0.09 0.06 -0.10 -0.00 0.00 -0.00 0.01 5 1 -0.12 -0.10 0.32 -0.11 0.26 0.01 0.01 -0.10 0.09 6 1 0.12 0.10 0.32 -0.11 0.26 -0.01 -0.01 0.10 0.09 7 1 -0.17 -0.08 0.28 -0.21 0.25 0.01 0.03 0.07 -0.13 8 1 0.17 0.08 0.28 -0.21 0.25 -0.01 -0.03 -0.07 -0.13 9 1 -0.00 -0.00 -0.13 -0.27 -0.39 -0.00 -0.00 -0.00 0.60 10 1 -0.18 -0.18 -0.35 0.20 -0.27 -0.00 0.19 -0.44 -0.22 11 1 0.18 0.18 -0.35 0.20 -0.27 0.00 -0.19 0.44 -0.22 4 5 6 A' A' A" Frequencies -- 360.1899 729.4159 761.0333 Red. masses -- 4.4878 5.0247 1.0775 Frc consts -- 0.3430 1.5751 0.3677 IR Inten -- 3.7952 43.4665 3.6146 Atom AN X Y Z X Y Z X Y Z 1 6 -0.33 0.09 -0.00 -0.06 -0.02 0.00 0.00 -0.00 0.01 2 6 -0.22 -0.09 0.00 0.01 -0.09 0.00 -0.00 0.00 0.06 3 6 0.03 0.02 -0.00 0.47 0.23 0.00 -0.00 -0.00 0.05 4 17 0.21 -0.02 -0.00 -0.15 -0.06 -0.00 0.00 0.00 -0.01 5 1 0.14 0.00 0.00 0.39 0.18 0.05 -0.02 0.34 -0.19 6 1 0.14 0.00 -0.00 0.39 0.18 -0.05 0.02 -0.34 -0.19 7 1 -0.26 -0.06 -0.01 -0.16 0.01 -0.02 0.12 0.43 -0.27 8 1 -0.26 -0.06 0.01 -0.16 0.01 0.02 -0.12 -0.43 -0.27 9 1 -0.10 0.26 -0.00 0.25 0.21 -0.00 0.00 0.00 -0.09 10 1 -0.48 0.16 0.01 -0.27 0.09 0.01 -0.21 -0.10 -0.11 11 1 -0.48 0.16 -0.01 -0.27 0.09 -0.01 0.21 0.10 -0.11 7 8 9 A" A' A' Frequencies -- 881.6536 912.5546 1043.6050 Red. masses -- 1.1745 1.9231 2.8860 Frc consts -- 0.5379 0.9436 1.8519 IR Inten -- 0.0780 12.4420 2.1433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.06 0.15 -0.06 -0.00 -0.20 -0.14 -0.00 2 6 0.00 0.00 -0.03 -0.03 -0.14 -0.00 0.31 0.01 0.00 3 6 -0.00 -0.00 0.10 -0.13 0.13 -0.00 -0.07 0.09 -0.00 4 17 -0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 5 1 0.08 0.37 -0.17 -0.16 0.15 -0.00 -0.21 0.15 -0.02 6 1 -0.08 -0.37 -0.17 -0.16 0.15 0.00 -0.21 0.15 0.02 7 1 -0.35 0.01 0.05 -0.21 -0.08 0.00 0.40 -0.03 0.01 8 1 0.35 -0.01 0.05 -0.21 -0.08 -0.00 0.40 -0.03 -0.01 9 1 -0.00 -0.00 0.20 0.70 0.34 0.00 0.04 0.05 0.00 10 1 0.38 0.13 0.14 -0.19 0.15 0.04 -0.42 -0.03 0.01 11 1 -0.38 -0.13 0.14 -0.19 0.15 -0.04 -0.42 -0.03 -0.01 10 11 12 A" A' A" Frequencies -- 1110.3431 1128.3072 1263.2068 Red. masses -- 1.2241 2.0195 1.3580 Frc consts -- 0.8892 1.5148 1.2767 IR Inten -- 1.2647 0.8160 0.2704 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.02 -0.12 0.00 0.00 0.00 -0.11 2 6 0.00 -0.00 -0.08 0.01 0.21 -0.00 0.00 -0.00 0.14 3 6 -0.00 0.00 0.09 0.06 -0.17 0.00 0.00 -0.00 -0.03 4 17 0.00 -0.00 -0.02 -0.00 0.01 -0.00 0.00 0.00 -0.01 5 1 0.57 0.12 -0.07 -0.07 -0.15 -0.00 0.43 -0.18 0.03 6 1 -0.57 -0.12 -0.07 -0.07 -0.15 0.00 -0.43 0.18 0.03 7 1 0.12 -0.24 0.06 -0.29 0.30 0.01 0.31 0.18 -0.07 8 1 -0.12 0.24 0.06 -0.29 0.30 -0.01 -0.31 -0.18 -0.07 9 1 -0.00 -0.00 -0.12 0.44 0.21 -0.00 -0.00 -0.00 0.20 10 1 -0.21 -0.09 -0.06 -0.33 0.13 0.06 0.28 0.16 0.08 11 1 0.21 0.09 -0.06 -0.33 0.13 -0.06 -0.28 -0.16 0.08 13 14 15 A' A" A' Frequencies -- 1306.2536 1335.8623 1394.0706 Red. masses -- 1.2149 1.1026 1.4182 Frc consts -- 1.2213 1.1593 1.6239 IR Inten -- 30.7396 0.0211 8.6444 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.00 -0.00 0.00 -0.05 -0.02 0.05 0.00 2 6 -0.05 0.06 0.00 0.00 -0.00 -0.03 0.16 -0.04 -0.00 3 6 -0.09 0.03 0.00 0.00 -0.00 0.07 -0.09 0.01 -0.00 4 17 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 5 1 0.60 -0.11 -0.01 -0.28 0.21 -0.03 0.37 -0.02 -0.04 6 1 0.60 -0.11 0.01 0.28 -0.21 -0.03 0.37 -0.02 0.04 7 1 0.29 -0.06 0.00 0.54 -0.26 0.02 -0.54 0.15 0.04 8 1 0.29 -0.06 -0.00 -0.54 0.26 0.02 -0.54 0.15 -0.04 9 1 0.18 0.07 0.00 -0.00 -0.00 0.05 -0.15 -0.05 0.00 10 1 -0.06 0.06 0.05 0.12 0.06 0.02 0.02 -0.09 -0.08 11 1 -0.06 0.06 -0.05 -0.12 -0.06 0.02 0.02 -0.09 0.08 16 17 18 A' A' A' Frequencies -- 1441.3671 1517.1949 1523.3650 Red. masses -- 1.2286 1.0898 1.0597 Frc consts -- 1.5039 1.4780 1.4489 IR Inten -- 1.5180 1.6517 0.4730 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.03 0.00 -0.00 -0.01 0.00 0.00 -0.03 -0.00 2 6 0.02 -0.00 0.00 -0.01 0.03 0.00 0.03 0.04 -0.00 3 6 0.00 -0.00 -0.00 0.01 -0.08 0.00 0.00 0.04 0.00 4 17 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 1 -0.02 -0.03 0.02 0.07 0.50 -0.39 -0.04 -0.19 0.15 6 1 -0.02 -0.03 -0.02 0.07 0.50 0.39 -0.04 -0.19 -0.15 7 1 -0.05 0.03 -0.00 -0.04 -0.22 0.17 -0.14 -0.33 0.29 8 1 -0.05 0.03 0.00 -0.04 -0.22 -0.17 -0.14 -0.33 -0.29 9 1 0.43 0.37 -0.00 -0.00 -0.00 -0.00 -0.20 -0.16 0.00 10 1 0.54 -0.02 0.18 0.04 0.07 0.06 0.04 0.35 0.26 11 1 0.54 -0.02 -0.18 0.04 0.07 -0.06 0.04 0.35 -0.26 19 20 21 A" A' A' Frequencies -- 1529.4993 1539.4963 3047.0997 Red. masses -- 1.0398 1.0824 1.0364 Frc consts -- 1.4332 1.5115 5.6695 IR Inten -- 7.2767 5.0256 21.6719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.05 0.01 -0.04 0.00 0.04 0.02 0.00 2 6 -0.00 -0.00 -0.02 -0.00 -0.07 0.00 -0.00 -0.01 0.00 3 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 4 17 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 5 1 -0.02 0.01 -0.00 0.03 0.10 -0.08 0.00 0.01 0.02 6 1 0.02 -0.01 -0.00 0.03 0.10 0.08 0.00 0.01 -0.02 7 1 -0.04 -0.02 -0.00 0.05 0.34 -0.29 0.01 0.04 0.05 8 1 0.04 0.02 -0.00 0.05 0.34 0.29 0.01 0.04 -0.05 9 1 0.00 0.00 0.71 -0.21 -0.18 -0.00 -0.27 0.39 0.00 10 1 -0.40 0.29 0.05 0.05 0.39 0.29 -0.13 -0.33 0.51 11 1 0.40 -0.29 0.05 0.05 0.39 -0.29 -0.13 -0.33 -0.51 22 23 24 A' A" A' Frequencies -- 3061.6435 3092.1634 3096.8884 Red. masses -- 1.0598 1.1038 1.0573 Frc consts -- 5.8528 6.2185 5.9745 IR Inten -- 12.8800 0.0225 25.1039 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.00 0.00 0.05 -0.00 0.01 -0.00 2 6 -0.02 -0.06 -0.00 0.00 0.00 -0.08 -0.00 -0.01 0.00 3 6 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.07 -0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 5 1 -0.01 -0.05 -0.07 -0.01 -0.06 -0.08 0.08 0.38 0.58 6 1 -0.01 -0.05 0.07 0.01 0.06 -0.08 0.08 0.38 -0.58 7 1 0.13 0.38 0.57 0.11 0.33 0.46 0.01 0.04 0.06 8 1 0.13 0.38 -0.57 -0.11 -0.33 0.46 0.01 0.04 -0.06 9 1 0.08 -0.11 -0.00 0.00 -0.00 0.01 0.05 -0.07 -0.00 10 1 0.00 0.01 -0.02 0.08 0.22 -0.31 0.00 0.00 -0.00 11 1 0.00 0.01 0.02 -0.08 -0.22 -0.31 0.00 0.00 0.00 25 26 27 A" A' A" Frequencies -- 3115.5923 3122.4737 3155.7122 Red. masses -- 1.1042 1.1011 1.1111 Frc consts -- 6.3149 6.3254 6.5191 IR Inten -- 37.7393 31.1262 24.0369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.08 0.03 -0.09 -0.00 -0.00 0.00 -0.01 2 6 0.00 0.00 -0.05 -0.00 -0.01 -0.00 -0.00 -0.00 -0.02 3 6 0.00 0.00 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.09 4 17 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 -0.02 -0.08 -0.12 0.00 0.02 0.04 0.08 0.39 0.55 6 1 0.02 0.08 -0.12 0.00 0.02 -0.04 -0.08 -0.39 0.55 7 1 0.08 0.21 0.29 0.02 0.05 0.07 0.03 0.10 0.13 8 1 -0.08 -0.21 0.29 0.02 0.05 -0.07 -0.03 -0.10 0.13 9 1 0.00 -0.00 -0.02 -0.51 0.70 -0.00 0.00 -0.00 0.00 10 1 -0.13 -0.32 0.47 0.08 0.17 -0.28 -0.02 -0.04 0.06 11 1 0.13 0.32 0.47 0.08 0.17 0.28 0.02 0.04 0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 78.02363 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 69.783473 774.461929 810.444965 X 0.993324 0.115355 0.000000 Y -0.115355 0.993324 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.24118 0.11184 0.10687 Rotational constants (GHZ): 25.86201 2.33032 2.22685 Zero-point vibrational energy 251578.9 (Joules/Mol) 60.12880 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.42 339.41 340.52 518.23 1049.47 (Kelvin) 1094.96 1268.50 1312.96 1501.51 1597.54 1623.38 1817.47 1879.41 1922.01 2005.76 2073.81 2182.91 2191.78 2200.61 2214.99 4384.10 4405.02 4448.93 4455.73 4482.64 4492.54 4540.37 Zero-point correction= 0.095821 (Hartree/Particle) Thermal correction to Energy= 0.101158 Thermal correction to Enthalpy= 0.102102 Thermal correction to Gibbs Free Energy= 0.067271 Sum of electronic and zero-point Energies= -578.644342 Sum of electronic and thermal Energies= -578.639006 Sum of electronic and thermal Enthalpies= -578.638061 Sum of electronic and thermal Free Energies= -578.672893 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 63.478 17.296 73.309 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.978 Rotational 0.889 2.981 25.285 Vibrational 61.700 11.334 9.046 Vibration 1 0.609 1.933 3.114 Vibration 2 0.655 1.786 1.834 Vibration 3 0.656 1.785 1.828 Vibration 4 0.735 1.554 1.121 Q Log10(Q) Ln(Q) Total Bot 0.114181D-30 -30.942405 -71.247520 Total V=0 0.135618D+14 13.132317 30.238278 Vib (Bot) 0.562624D-43 -43.249782 -99.586302 Vib (Bot) 1 0.171560D+01 0.234416 0.539763 Vib (Bot) 2 0.832726D+00 -0.079498 -0.183051 Vib (Bot) 3 0.829734D+00 -0.081061 -0.186650 Vib (Bot) 4 0.508807D+00 -0.293447 -0.675686 Vib (V=0) 0.668252D+01 0.824940 1.899495 Vib (V=0) 1 0.228698D+01 0.359262 0.827231 Vib (V=0) 2 0.147130D+01 0.167702 0.386149 Vib (V=0) 3 0.146874D+01 0.166945 0.384405 Vib (V=0) 4 0.121336D+01 0.083990 0.193395 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.270890D+08 7.432793 17.114639 Rotational 0.749176D+05 4.874584 11.224144 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023785 0.000000000 -0.000263721 2 6 -0.000163817 -0.000000000 0.000156315 3 6 0.000093962 0.000000000 -0.000034508 4 17 0.000003376 0.000000000 0.000075616 5 1 -0.000029393 -0.000000264 -0.000002194 6 1 -0.000029393 0.000000264 -0.000002194 7 1 0.000055495 -0.000000791 -0.000025006 8 1 0.000055495 0.000000791 -0.000025006 9 1 -0.000003843 0.000000000 0.000042196 10 1 -0.000002833 -0.000001913 0.000039251 11 1 -0.000002833 0.000001913 0.000039251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263721 RMS 0.000067685 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000142155 RMS 0.000031896 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00221 0.00321 0.03658 0.04032 0.04534 Eigenvalues --- 0.04721 0.04777 0.06217 0.07031 0.10394 Eigenvalues --- 0.12326 0.12797 0.13685 0.15143 0.16612 Eigenvalues --- 0.17465 0.20610 0.23660 0.28991 0.30657 Eigenvalues --- 0.33319 0.33625 0.33825 0.34253 0.34305 Eigenvalues --- 0.34716 0.34995 Angle between quadratic step and forces= 39.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018912 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 8.10D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89894 0.00014 0.00000 0.00067 0.00067 2.89961 R2 2.06950 -0.00001 0.00000 -0.00005 -0.00005 2.06945 R3 2.07229 -0.00002 0.00000 -0.00009 -0.00009 2.07220 R4 2.07229 -0.00002 0.00000 -0.00009 -0.00009 2.07220 R5 2.87774 0.00005 0.00000 0.00022 0.00022 2.87797 R6 2.07163 -0.00004 0.00000 -0.00014 -0.00014 2.07149 R7 2.07163 -0.00004 0.00000 -0.00014 -0.00014 2.07149 R8 3.44023 0.00008 0.00000 0.00040 0.00040 3.44063 R9 2.06471 -0.00001 0.00000 -0.00006 -0.00006 2.06465 R10 2.06471 -0.00001 0.00000 -0.00006 -0.00006 2.06465 A1 1.93069 -0.00004 0.00000 -0.00042 -0.00042 1.93027 A2 1.94587 -0.00003 0.00000 -0.00030 -0.00030 1.94558 A3 1.94587 -0.00003 0.00000 -0.00030 -0.00030 1.94558 A4 1.87885 0.00004 0.00000 0.00034 0.00034 1.87919 A5 1.87885 0.00004 0.00000 0.00034 0.00034 1.87919 A6 1.88078 0.00004 0.00000 0.00040 0.00040 1.88118 A7 1.94264 0.00000 0.00000 -0.00022 -0.00022 1.94241 A8 1.92272 -0.00000 0.00000 -0.00006 -0.00006 1.92266 A9 1.92272 -0.00000 0.00000 -0.00006 -0.00006 1.92266 A10 1.90520 -0.00001 0.00000 -0.00014 -0.00014 1.90505 A11 1.90520 -0.00001 0.00000 -0.00014 -0.00014 1.90505 A12 1.86355 0.00003 0.00000 0.00067 0.00067 1.86422 A13 1.95263 0.00002 0.00000 0.00003 0.00003 1.95265 A14 1.95074 -0.00003 0.00000 -0.00015 -0.00015 1.95060 A15 1.95074 -0.00003 0.00000 -0.00015 -0.00015 1.95060 A16 1.85300 0.00001 0.00000 -0.00001 -0.00001 1.85299 A17 1.85300 0.00001 0.00000 -0.00001 -0.00001 1.85299 A18 1.89833 0.00003 0.00000 0.00031 0.00031 1.89864 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02572 -0.00002 0.00000 -0.00037 -0.00037 -1.02609 D3 1.02572 0.00002 0.00000 0.00037 0.00037 1.02609 D4 -1.05145 -0.00000 0.00000 -0.00005 -0.00005 -1.05150 D5 1.06443 -0.00002 0.00000 -0.00043 -0.00043 1.06400 D6 3.11587 0.00001 0.00000 0.00032 0.00032 3.11619 D7 1.05145 0.00000 0.00000 0.00005 0.00005 1.05150 D8 -3.11587 -0.00001 0.00000 -0.00032 -0.00032 -3.11619 D9 -1.06443 0.00002 0.00000 0.00043 0.00043 -1.06400 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.06617 0.00000 0.00000 -0.00009 -0.00009 -1.06626 D12 1.06617 -0.00000 0.00000 0.00009 0.00009 1.06626 D13 1.01551 0.00001 0.00000 0.00032 0.00032 1.01583 D14 3.09093 0.00001 0.00000 0.00023 0.00023 3.09116 D15 -1.05991 0.00001 0.00000 0.00042 0.00042 -1.05950 D16 -1.01551 -0.00001 0.00000 -0.00032 -0.00032 -1.01583 D17 1.05991 -0.00001 0.00000 -0.00042 -0.00042 1.05950 D18 -3.09093 -0.00001 0.00000 -0.00023 -0.00023 -3.09116 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000515 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-1.604611D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5341 -DE/DX = 0.0001 ! ! R2 R(1,9) 1.0951 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0966 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0966 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5228 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0963 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0963 -DE/DX = 0.0 ! ! R8 R(3,4) 1.8205 -DE/DX = 0.0001 ! ! R9 R(3,5) 1.0926 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0926 -DE/DX = 0.0 ! ! A1 A(2,1,9) 110.6204 -DE/DX = 0.0 ! ! A2 A(2,1,10) 111.4904 -DE/DX = 0.0 ! ! A3 A(2,1,11) 111.4904 -DE/DX = 0.0 ! ! A4 A(9,1,10) 107.6504 -DE/DX = 0.0 ! ! A5 A(9,1,11) 107.6504 -DE/DX = 0.0 ! ! A6 A(10,1,11) 107.7606 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3049 -DE/DX = 0.0 ! ! A8 A(1,2,7) 110.164 -DE/DX = 0.0 ! ! A9 A(1,2,8) 110.164 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.1596 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.1596 -DE/DX = 0.0 ! ! A12 A(7,2,8) 106.7734 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.8773 -DE/DX = 0.0 ! ! A14 A(2,3,5) 111.7693 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.7693 -DE/DX = 0.0 ! ! A16 A(4,3,5) 106.1689 -DE/DX = 0.0 ! ! A17 A(4,3,6) 106.1689 -DE/DX = 0.0 ! ! A18 A(5,3,6) 108.7664 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -58.7694 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 58.7694 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -60.2434 -DE/DX = 0.0 ! ! D5 D(10,1,2,7) 60.9872 -DE/DX = 0.0 ! ! D6 D(10,1,2,8) 178.526 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) 60.2434 -DE/DX = 0.0 ! ! D8 D(11,1,2,7) -178.526 -DE/DX = 0.0 ! ! D9 D(11,1,2,8) -60.9872 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -61.0872 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 61.0872 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 58.1843 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) 177.0971 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -60.7285 -DE/DX = 0.0 ! ! D16 D(8,2,3,4) -58.1843 -DE/DX = 0.0 ! ! D17 D(8,2,3,5) 60.7285 -DE/DX = 0.0 ! ! D18 D(8,2,3,6) -177.0971 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.931888D+00 0.236862D+01 0.790088D+01 x -0.141978D+00 -0.360871D+00 -0.120374D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.921009D+00 -0.234097D+01 -0.780864D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.424069D+02 0.628406D+01 0.699196D+01 aniso 0.197426D+02 0.292555D+01 0.325511D+01 xx 0.379526D+02 0.562400D+01 0.625754D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.350359D+02 0.519178D+01 0.577664D+01 zx 0.478712D+01 0.709378D+00 0.789289D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.542323D+02 0.803640D+01 0.894170D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01882414 -0.00000000 0.02463975 6 -0.41595711 0.00000000 -2.84697330 6 2.09661031 -0.00000000 -4.24997429 17 1.65939524 -0.00000000 -7.66230961 1 3.21715311 1.67846652 -3.81388693 1 3.21715311 -1.67846652 -3.81388693 1 -1.51255252 -1.66285315 -3.41622359 1 -1.51255252 1.66285315 -3.41622359 1 -1.83763674 0.00000000 1.01193770 1 1.03316261 -1.67396833 0.64555245 1 1.03316261 1.67396833 0.64555245 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.931888D+00 0.236862D+01 0.790088D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.931888D+00 0.236862D+01 0.790088D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.424069D+02 0.628406D+01 0.699196D+01 aniso 0.197426D+02 0.292555D+01 0.325511D+01 xx 0.368889D+02 0.546637D+01 0.608215D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.350359D+02 0.519178D+01 0.577664D+01 zx -0.211355D+01 -0.313195D+00 -0.348477D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.552961D+02 0.819404D+01 0.911709D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C3H7Cl1\BESSELMAN\21-Oct-202 0\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C3H7Cl propyl chloride\\0,1\C,-0.011831539,0.,-0.0113689236\C,0.0 119854433,0.,1.5225012631\C,1.4391707771,0.,2.0537000103\Cl,1.48561935 72,0.,3.8735992118\H,1.9900555599,-0.8882062319,1.7352852934\H,1.99005 55599,0.8882062319,1.7352852934\H,-0.5156389019,0.8799439917,1.9086294 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56,-0.00003054,-0.00002674,0.00157528,0.00058781,-0.00024951,0.0008031 3,-0.00043053,-0.00063255,0.00080546,0.00124506,0.01320709,-0.02104342 ,-0.00955719,-0.10747142,0.23924173,0.04294569,-0.07569278,-0.08292369 ,0.01592595,-0.02924215,-0.01280256,0.00174305,-0.00113862,0.00072283, -0.00022876,0.00047714,0.00047853,-0.00101061,0.00052567,-0.00009500,- 0.00016174,0.00007897,-0.00002880,-0.00077519,0.00067029,-0.00679423,0 .00019040,0.00040809,0.00148842,-0.00411659,0.00992859,0.00396486,-0.0 0698918,0.00955719,0.00444865,-0.04752304,0.08442759,0.09154099\\-0.00 002379,0.,0.00026372,0.00016382,0.,-0.00015632,-0.00009396,0.,0.000034 51,-0.00000338,0.,-0.00007562,0.00002939,0.00000026,0.00000219,0.00002 939,-0.00000026,0.00000219,-0.00005549,0.00000079,0.00002501,-0.000055 49,-0.00000079,0.00002501,0.00000384,0.,-0.00004220,0.00000283,0.00000 191,-0.00003925,0.00000283,-0.00000191,-0.00003925\\\@ The archive entry for this job was punched. HERE WE GO...... SLIDING DOWN THE RAZOR BLADE OF LIFE...... TOM LEHRER Job cpu time: 0 days 0 hours 2 minutes 28.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.7 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 21 06:26:11 2020.